SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
8 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 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/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.964
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.029
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.093
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.157
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.221
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.286
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4f8u-957d1c3e/inputs/seq.fa: 2
curr_seq: _UGCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UGCGUCACACCGGUGAAGUCGC
chainId: B, chainSeq: GCGUCACACCGGUGAAGUCGC
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: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 36
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: 3, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 2, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 42
nucl1: 1, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 43
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 = 800000
trajectory write in every 1600 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: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 465.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 465.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.376327 (E_RNA)
where:
Base-Base interactions energy: -0.584
where: short stacking energy: -0.584
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: 567.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -124.962699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.962699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.506346 (E_RNA)
where:
Base-Base interactions energy: -82.528
where: short stacking energy: -73.779
Base-Backbone interact. energy: -0.293
local terms energy: -110.984075
where:
bonds (distance) C4'-P energy: -18.324
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -24.633
flat angles P-C4'-P energy: -17.166
tors. eta vs tors. theta energy: -20.229
Dist. restrs. and SS energy: 68.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -118.321837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.321837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.320667 (E_RNA)
where:
Base-Base interactions energy: -94.175
where: short stacking energy: -69.430
Base-Backbone interact. energy: -0.656
local terms energy: -108.490150
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -23.811
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -11.424
Dist. restrs. and SS energy: 84.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -190.286148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.286148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.248907 (E_RNA)
where:
Base-Base interactions energy: -109.253
where: short stacking energy: -52.919
Base-Backbone interact. energy: -0.162
local terms energy: -110.526361
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -30.457
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -13.010
Dist. restrs. and SS energy: 28.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -189.416024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.416024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.520134 (E_RNA)
where:
Base-Base interactions energy: -124.645
where: short stacking energy: -67.022
Base-Backbone interact. energy: -0.089
local terms energy: -97.275499
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -23.951
flat angles P-C4'-P energy: -7.737
tors. eta vs tors. theta energy: -15.386
Dist. restrs. and SS energy: 27.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.490 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -161.046040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.046040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.935899 (E_RNA)
where:
Base-Base interactions energy: -91.476
where: short stacking energy: -73.347
Base-Backbone interact. energy: 0.679
local terms energy: -99.139065
where:
bonds (distance) C4'-P energy: -30.147
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -17.735
flat angles P-C4'-P energy: -8.226
tors. eta vs tors. theta energy: -18.553
Dist. restrs. and SS energy: 28.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -90.605689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.605689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.026173 (E_RNA)
where:
Base-Base interactions energy: -62.075
where: short stacking energy: -41.197
Base-Backbone interact. energy: -0.227
local terms energy: -77.724181
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -3.361
Dist. restrs. and SS energy: 49.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -113.699276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.699276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.078772 (E_RNA)
where:
Base-Base interactions energy: -58.888
where: short stacking energy: -46.015
Base-Backbone interact. energy: -0.339
local terms energy: -91.261145
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -24.425
flat angles P-C4'-P energy: -17.153
tors. eta vs tors. theta energy: -6.237
Dist. restrs. and SS energy: 36.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -93.440859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.838790 (E_RNA)
where:
Base-Base interactions energy: -46.761
where: short stacking energy: -32.487
Base-Backbone interact. energy: -0.458
local terms energy: -80.140996
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -9.054
tors. eta vs tors. theta energy: -0.309
Dist. restrs. and SS energy: 32.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -252.262512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.262512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.041611 (E_RNA)
where:
Base-Base interactions energy: -161.850
where: short stacking energy: -72.763
Base-Backbone interact. energy: -0.479
local terms energy: -108.920560
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -15.863
tors. eta vs tors. theta energy: -12.776
Dist. restrs. and SS energy: 18.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -230.171372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.171372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.668106 (E_RNA)
where:
Base-Base interactions energy: -137.443
where: short stacking energy: -75.558
Base-Backbone interact. energy: -0.476
local terms energy: -112.340713
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -33.478
flat angles C4'-P-C4' energy: -22.175
flat angles P-C4'-P energy: -14.486
tors. eta vs tors. theta energy: -15.153
Dist. restrs. and SS energy: 19.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -236.936310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.936310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.198271 (E_RNA)
where:
Base-Base interactions energy: -137.289
where: short stacking energy: -83.259
Base-Backbone interact. energy: 0.428
local terms energy: -117.337474
where:
bonds (distance) C4'-P energy: -31.611
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -22.565
flat angles P-C4'-P energy: -16.483
tors. eta vs tors. theta energy: -18.256
Dist. restrs. and SS energy: 17.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -236.179606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.179606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.232224 (E_RNA)
where:
Base-Base interactions energy: -143.859
where: short stacking energy: -63.652
Base-Backbone interact. energy: 0.648
local terms energy: -100.403983
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -15.310
flat angles P-C4'-P energy: -15.677
tors. eta vs tors. theta energy: -12.823
Dist. restrs. and SS energy: 7.053 (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: 5
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -153.442019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.442019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.632168 (E_RNA)
where:
Base-Base interactions energy: -84.835
where: short stacking energy: -45.663
Base-Backbone interact. energy: -1.279
local terms energy: -86.518278
where:
bonds (distance) C4'-P energy: -27.434
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -23.792
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: 0.032
Dist. restrs. and SS energy: 19.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -174.087068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.087068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.262722 (E_RNA)
where:
Base-Base interactions energy: -99.016
where: short stacking energy: -47.898
Base-Backbone interact. energy: -0.092
local terms energy: -90.330591
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -19.654
flat angles P-C4'-P energy: -7.900
tors. eta vs tors. theta energy: -9.705
Dist. restrs. and SS energy: 15.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -153.026953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.026953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.369618 (E_RNA)
where:
Base-Base interactions energy: -99.784
where: short stacking energy: -49.735
Base-Backbone interact. energy: 0.907
local terms energy: -73.492341
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -7.094
flat angles P-C4'-P energy: -10.036
tors. eta vs tors. theta energy: -6.253
Dist. restrs. and SS energy: 19.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -128.842453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.842453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.183347 (E_RNA)
where:
Base-Base interactions energy: -73.680
where: short stacking energy: -21.299
Base-Backbone interact. energy: -0.419
local terms energy: -74.084305
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -22.301
flat angles P-C4'-P energy: -6.904
tors. eta vs tors. theta energy: -1.573
Dist. restrs. and SS energy: 19.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -306.404278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.046736 (E_RNA)
where:
Base-Base interactions energy: -206.324
where: short stacking energy: -90.975
Base-Backbone interact. energy: 0.871
local terms energy: -119.593253
where:
bonds (distance) C4'-P energy: -29.943
bonds (distance) P-C4' energy: -33.858
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -15.526
tors. eta vs tors. theta energy: -12.103
Dist. restrs. and SS energy: 18.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -306.789152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.789152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.743918 (E_RNA)
where:
Base-Base interactions energy: -188.217
where: short stacking energy: -75.740
Base-Backbone interact. energy: -0.076
local terms energy: -123.618641
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -19.263
tors. eta vs tors. theta energy: -16.733
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -263.753691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.753691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.165493 (E_RNA)
where:
Base-Base interactions energy: -170.682
where: short stacking energy: -73.026
Base-Backbone interact. energy: 0.842
local terms energy: -99.794587
where:
bonds (distance) C4'-P energy: -32.746
bonds (distance) P-C4' energy: -21.347
flat angles C4'-P-C4' energy: -23.513
flat angles P-C4'-P energy: -9.182
tors. eta vs tors. theta energy: -13.006
Dist. restrs. and SS energy: 5.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -190.241703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.241703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.674301 (E_RNA)
where:
Base-Base interactions energy: -108.189
where: short stacking energy: -56.610
Base-Backbone interact. energy: -0.411
local terms energy: -103.074157
where:
bonds (distance) C4'-P energy: -19.995
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -20.468
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -14.893
Dist. restrs. and SS energy: 21.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -224.400139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.400139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.947153 (E_RNA)
where:
Base-Base interactions energy: -130.371
where: short stacking energy: -62.293
Base-Backbone interact. energy: -0.791
local terms energy: -104.785106
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -15.599
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -12.920
Dist. restrs. and SS energy: 11.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -196.374710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.374710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.468248 (E_RNA)
where:
Base-Base interactions energy: -118.931
where: short stacking energy: -54.819
Base-Backbone interact. energy: -0.537
local terms energy: -85.999567
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -20.588
flat angles P-C4'-P energy: -5.119
tors. eta vs tors. theta energy: -10.295
Dist. restrs. and SS energy: 9.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -204.953157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.953157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.511447 (E_RNA)
where:
Base-Base interactions energy: -123.603
where: short stacking energy: -46.025
Base-Backbone interact. energy: -0.822
local terms energy: -91.086321
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -21.008
flat angles P-C4'-P energy: -7.243
tors. eta vs tors. theta energy: -8.288
Dist. restrs. and SS energy: 10.558 (S_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: 4
Temperature: 1.350000
Total energy: -197.044586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.044586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.699983 (E_RNA)
where:
Base-Base interactions energy: -129.759
where: short stacking energy: -74.680
Base-Backbone interact. energy: 1.019
local terms energy: -97.231745
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -19.728
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -13.217
Dist. restrs. and SS energy: 28.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -335.129689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.129689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.046343 (E_RNA)
where:
Base-Base interactions energy: -229.521
where: short stacking energy: -109.872
Base-Backbone interact. energy: 0.691
local terms energy: -122.822272
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -23.017
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -22.808
Dist. restrs. and SS energy: 13.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -293.647543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.647543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.089624 (E_RNA)
where:
Base-Base interactions energy: -174.765
where: short stacking energy: -74.749
Base-Backbone interact. energy: 0.940
local terms energy: -127.054409
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -32.436
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -15.763
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -273.938556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.212821 (E_RNA)
where:
Base-Base interactions energy: -179.231
where: short stacking energy: -83.878
Base-Backbone interact. energy: -0.188
local terms energy: -102.794171
where:
bonds (distance) C4'-P energy: -26.999
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -22.915
flat angles P-C4'-P energy: -7.899
tors. eta vs tors. theta energy: -18.503
Dist. restrs. and SS energy: 8.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -236.256342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.256342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.116696 (E_RNA)
where:
Base-Base interactions energy: -150.655
where: short stacking energy: -72.196
Base-Backbone interact. energy: -0.101
local terms energy: -107.012410
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -21.643
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -16.840
Dist. restrs. and SS energy: 18.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -212.201205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.201205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.136510 (E_RNA)
where:
Base-Base interactions energy: -138.897
where: short stacking energy: -66.745
Base-Backbone interact. energy: -0.856
local terms energy: -87.384085
where:
bonds (distance) C4'-P energy: -23.977
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -13.170
flat angles P-C4'-P energy: -10.809
tors. eta vs tors. theta energy: -14.773
Dist. restrs. and SS energy: 14.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -244.932172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.932172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.566530 (E_RNA)
where:
Base-Base interactions energy: -155.561
where: short stacking energy: -61.162
Base-Backbone interact. energy: 0.798
local terms energy: -100.900246
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -25.155
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -9.484
Dist. restrs. and SS energy: 9.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -202.378348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.378348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.003350 (E_RNA)
where:
Base-Base interactions energy: -117.539
where: short stacking energy: -50.987
Base-Backbone interact. energy: -2.455
local terms energy: -99.009154
where:
bonds (distance) C4'-P energy: -20.037
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -27.897
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -11.364
Dist. restrs. and SS energy: 16.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -229.487077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.487077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.965804 (E_RNA)
where:
Base-Base interactions energy: -167.427
where: short stacking energy: -73.725
Base-Backbone interact. energy: -0.518
local terms energy: -78.021074
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -20.810
flat angles C4'-P-C4' energy: -14.676
flat angles P-C4'-P energy: -7.956
tors. eta vs tors. theta energy: -11.903
Dist. restrs. and SS energy: 16.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -341.930396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.930396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.588039 (E_RNA)
where:
Base-Base interactions energy: -226.553
where: short stacking energy: -101.159
Base-Backbone interact. energy: -0.382
local terms energy: -125.466147
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -23.447
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -22.447
Dist. restrs. and SS energy: 9.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -311.652422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.652422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.788506 (E_RNA)
where:
Base-Base interactions energy: -204.437
where: short stacking energy: -77.472
Base-Backbone interact. energy: -0.854
local terms energy: -109.497289
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -24.580
flat angles P-C4'-P energy: -13.800
tors. eta vs tors. theta energy: -14.190
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -298.138480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.138480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.003556 (E_RNA)
where:
Base-Base interactions energy: -195.986
where: short stacking energy: -97.765
Base-Backbone interact. energy: -0.025
local terms energy: -111.992531
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -20.192
Dist. restrs. and SS energy: 9.865 (S_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: 6
Temperature: 1.092857
Total energy: -222.191502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.191502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.392281 (E_RNA)
where:
Base-Base interactions energy: -137.110
where: short stacking energy: -62.598
Base-Backbone interact. energy: -1.099
local terms energy: -94.653897
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -21.885
flat angles P-C4'-P energy: -8.594
tors. eta vs tors. theta energy: -6.362
Dist. restrs. and SS energy: 10.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -287.389071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.389071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.129321 (E_RNA)
where:
Base-Base interactions energy: -199.218
where: short stacking energy: -71.769
Base-Backbone interact. energy: 0.682
local terms energy: -95.593576
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -17.672
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: -13.436
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -179.599777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.271241 (E_RNA)
where:
Base-Base interactions energy: -100.105
where: short stacking energy: -48.047
Base-Backbone interact. energy: -0.655
local terms energy: -100.511594
where:
bonds (distance) C4'-P energy: -34.955
bonds (distance) P-C4' energy: -34.869
flat angles C4'-P-C4' energy: -14.202
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -2.140
Dist. restrs. and SS energy: 21.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -226.206386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.206386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.400695 (E_RNA)
where:
Base-Base interactions energy: -155.295
where: short stacking energy: -70.145
Base-Backbone interact. energy: -1.247
local terms energy: -85.858074
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -21.435
flat angles C4'-P-C4' energy: -12.083
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -16.333
Dist. restrs. and SS energy: 16.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -197.361033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.361033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.761667 (E_RNA)
where:
Base-Base interactions energy: -120.816
where: short stacking energy: -48.144
Base-Backbone interact. energy: -0.550
local terms energy: -92.396198
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -22.270
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -9.386
Dist. restrs. and SS energy: 16.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -353.104411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.104411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.663781 (E_RNA)
where:
Base-Base interactions energy: -243.374
where: short stacking energy: -99.619
Base-Backbone interact. energy: -0.455
local terms energy: -118.336423
where:
bonds (distance) C4'-P energy: -29.752
bonds (distance) P-C4' energy: -26.958
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -14.700
tors. eta vs tors. theta energy: -19.301
Dist. restrs. and SS energy: 8.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -304.822209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.822209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.866132 (E_RNA)
where:
Base-Base interactions energy: -196.708
where: short stacking energy: -74.731
Base-Backbone interact. energy: -0.201
local terms energy: -113.029244
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -14.212
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -301.228062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.228062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.455745 (E_RNA)
where:
Base-Base interactions energy: -200.886
where: short stacking energy: -80.797
Base-Backbone interact. energy: -0.476
local terms energy: -109.280264
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -20.699
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -16.847
Dist. restrs. and SS energy: 8.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -309.707597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.707597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.497864 (E_RNA)
where:
Base-Base interactions energy: -212.084
where: short stacking energy: -89.078
Base-Backbone interact. energy: -0.165
local terms energy: -106.439384
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -20.431
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -15.565
Dist. restrs. and SS energy: 5.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -246.679808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.679808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.952879 (E_RNA)
where:
Base-Base interactions energy: -162.720
where: short stacking energy: -68.734
Base-Backbone interact. energy: -0.528
local terms energy: -90.704374
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -26.327
flat angles P-C4'-P energy: 1.057
tors. eta vs tors. theta energy: -13.672
Dist. restrs. and SS energy: 7.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -274.132335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.132335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.219848 (E_RNA)
where:
Base-Base interactions energy: -181.049
where: short stacking energy: -85.062
Base-Backbone interact. energy: -0.361
local terms energy: -101.895642
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -18.735
flat angles P-C4'-P energy: -15.329
tors. eta vs tors. theta energy: -16.154
Dist. restrs. and SS energy: 9.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -193.739493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.739493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.105882 (E_RNA)
where:
Base-Base interactions energy: -129.567
where: short stacking energy: -60.165
Base-Backbone interact. energy: -1.460
local terms energy: -79.078754
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -11.561
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -2.987
Dist. restrs. and SS energy: 16.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -197.181257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.181257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.297348 (E_RNA)
where:
Base-Base interactions energy: -123.719
where: short stacking energy: -48.432
Base-Backbone interact. energy: -1.007
local terms energy: -90.571544
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -16.627
flat angles P-C4'-P energy: -14.768
tors. eta vs tors. theta energy: -6.812
Dist. restrs. and SS energy: 18.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -369.666110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.666110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.315245 (E_RNA)
where:
Base-Base interactions energy: -257.497
where: short stacking energy: -102.088
Base-Backbone interact. energy: -0.367
local terms energy: -121.451200
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -32.248
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -16.049
Dist. restrs. and SS energy: 9.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -312.607109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.607109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.710133 (E_RNA)
where:
Base-Base interactions energy: -201.755
where: short stacking energy: -73.504
Base-Backbone interact. energy: -0.237
local terms energy: -114.040728
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -25.421
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -13.878
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -315.889443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.889443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.612480 (E_RNA)
where:
Base-Base interactions energy: -214.517
where: short stacking energy: -82.305
Base-Backbone interact. energy: -0.833
local terms energy: -111.285391
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -14.436
Dist. restrs. and SS energy: 8.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -308.210976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.210976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.774325 (E_RNA)
where:
Base-Base interactions energy: -196.055
where: short stacking energy: -74.817
Base-Backbone interact. energy: -0.768
local terms energy: -116.951145
where:
bonds (distance) C4'-P energy: -28.920
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -14.521
Dist. restrs. and SS energy: 5.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -277.149034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.149034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.161294 (E_RNA)
where:
Base-Base interactions energy: -182.435
where: short stacking energy: -83.197
Base-Backbone interact. energy: -0.405
local terms energy: -107.907980
where:
bonds (distance) C4'-P energy: -27.446
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -16.725
Dist. restrs. and SS energy: 9.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.587 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -244.477641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.477641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.599688 (E_RNA)
where:
Base-Base interactions energy: -164.475
where: short stacking energy: -72.484
Base-Backbone interact. energy: 1.329
local terms energy: -90.611429
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: -11.145
Dist. restrs. and SS energy: 9.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -196.974312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.974312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.286765 (E_RNA)
where:
Base-Base interactions energy: -128.209
where: short stacking energy: -50.221
Base-Backbone interact. energy: -0.921
local terms energy: -82.156874
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -22.920
flat angles C4'-P-C4' energy: -25.515
flat angles P-C4'-P energy: -5.018
tors. eta vs tors. theta energy: -1.726
Dist. restrs. and SS energy: 14.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -186.315880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.315880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.029381 (E_RNA)
where:
Base-Base interactions energy: -114.053
where: short stacking energy: -49.313
Base-Backbone interact. energy: -0.779
local terms energy: -93.197560
where:
bonds (distance) C4'-P energy: -21.356
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -5.716
Dist. restrs. and SS energy: 21.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -370.770478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.770478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.302353 (E_RNA)
where:
Base-Base interactions energy: -252.569
where: short stacking energy: -106.564
Base-Backbone interact. energy: -0.684
local terms energy: -122.049211
where:
bonds (distance) C4'-P energy: -32.451
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -22.096
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -21.024
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -343.884219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.884219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.650232 (E_RNA)
where:
Base-Base interactions energy: -249.213
where: short stacking energy: -98.805
Base-Backbone interact. energy: 0.749
local terms energy: -101.186009
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -14.476
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -327.151082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.151082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.566515 (E_RNA)
where:
Base-Base interactions energy: -216.744
where: short stacking energy: -88.490
Base-Backbone interact. energy: -0.289
local terms energy: -114.188416
where:
bonds (distance) C4'-P energy: -32.518
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -24.152
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -19.729
Dist. restrs. and SS energy: 3.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -307.725855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.725855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.804996 (E_RNA)
where:
Base-Base interactions energy: -208.482
where: short stacking energy: -87.701
Base-Backbone interact. energy: -0.833
local terms energy: -106.581821
where:
bonds (distance) C4'-P energy: -27.450
bonds (distance) P-C4' energy: -21.971
flat angles C4'-P-C4' energy: -25.198
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -15.591
Dist. restrs. and SS energy: 8.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -299.909802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.909802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.102409 (E_RNA)
where:
Base-Base interactions energy: -202.440
where: short stacking energy: -88.252
Base-Backbone interact. energy: 0.553
local terms energy: -110.214719
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -18.639
Dist. restrs. and SS energy: 12.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -231.623044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.623044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.410191 (E_RNA)
where:
Base-Base interactions energy: -155.934
where: short stacking energy: -70.236
Base-Backbone interact. energy: 1.161
local terms energy: -91.169156
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -21.719
flat angles C4'-P-C4' energy: -22.780
flat angles P-C4'-P energy: -9.776
tors. eta vs tors. theta energy: -8.500
Dist. restrs. and SS energy: 13.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -206.282624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.282624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.662325 (E_RNA)
where:
Base-Base interactions energy: -141.290
where: short stacking energy: -60.906
Base-Backbone interact. energy: 0.088
local terms energy: -79.733066
where:
bonds (distance) C4'-P energy: -16.744
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -9.331
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -12.816
Dist. restrs. and SS energy: 10.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -226.362529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.362529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.595699 (E_RNA)
where:
Base-Base interactions energy: -151.475
where: short stacking energy: -52.247
Base-Backbone interact. energy: -0.829
local terms energy: -84.516356
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -7.414
Dist. restrs. and SS energy: 10.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -379.369572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.369572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.407427 (E_RNA)
where:
Base-Base interactions energy: -264.044
where: short stacking energy: -97.095
Base-Backbone interact. energy: -0.259
local terms energy: -123.500235
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -24.758
Dist. restrs. and SS energy: 7.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -369.978388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.978388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.629628 (E_RNA)
where:
Base-Base interactions energy: -255.381
where: short stacking energy: -109.361
Base-Backbone interact. energy: -0.367
local terms energy: -119.881171
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -25.148
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -23.145
Dist. restrs. and SS energy: 5.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -314.961495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.961495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.466791 (E_RNA)
where:
Base-Base interactions energy: -204.995
where: short stacking energy: -94.110
Base-Backbone interact. energy: -0.621
local terms energy: -121.851245
where:
bonds (distance) C4'-P energy: -25.012
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -12.175
Dist. restrs. and SS energy: 12.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -304.559449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.559449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.094244 (E_RNA)
where:
Base-Base interactions energy: -201.107
where: short stacking energy: -75.843
Base-Backbone interact. energy: 3.468
local terms energy: -113.895566
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -26.711
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -16.072
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -263.690405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.690405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.990314 (E_RNA)
where:
Base-Base interactions energy: -182.697
where: short stacking energy: -71.449
Base-Backbone interact. energy: 0.034
local terms energy: -90.327057
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -13.798
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -7.548
Dist. restrs. and SS energy: 9.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -286.349088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.349088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.377708 (E_RNA)
where:
Base-Base interactions energy: -194.541
where: short stacking energy: -74.904
Base-Backbone interact. energy: -0.237
local terms energy: -103.026567
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -23.465
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -13.150
Dist. restrs. and SS energy: 11.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -262.550210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.550210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.244886 (E_RNA)
where:
Base-Base interactions energy: -175.284
where: short stacking energy: -62.225
Base-Backbone interact. energy: -0.484
local terms energy: -92.476146
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -23.052
flat angles C4'-P-C4' energy: -21.595
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -4.954
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -186.167186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.167186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.119564 (E_RNA)
where:
Base-Base interactions energy: -107.649
where: short stacking energy: -44.409
Base-Backbone interact. energy: -0.221
local terms energy: -91.703924
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -21.763
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -9.537
Dist. restrs. and SS energy: 12.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -393.600228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.600228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.682866 (E_RNA)
where:
Base-Base interactions energy: -283.540
where: short stacking energy: -108.561
Base-Backbone interact. energy: -0.230
local terms energy: -111.913199
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -7.608
tors. eta vs tors. theta energy: -24.976
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -352.552122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.552122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.109684 (E_RNA)
where:
Base-Base interactions energy: -237.538
where: short stacking energy: -102.651
Base-Backbone interact. energy: -0.507
local terms energy: -122.064708
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -32.426
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -19.018
tors. eta vs tors. theta energy: -18.172
Dist. restrs. and SS energy: 7.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -300.293550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.293550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.597111 (E_RNA)
where:
Base-Base interactions energy: -199.898
where: short stacking energy: -86.042
Base-Backbone interact. energy: -0.651
local terms energy: -108.048597
where:
bonds (distance) C4'-P energy: -22.594
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -22.888
flat angles P-C4'-P energy: -17.964
tors. eta vs tors. theta energy: -13.757
Dist. restrs. and SS energy: 8.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -273.656408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.656408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.688729 (E_RNA)
where:
Base-Base interactions energy: -182.781
where: short stacking energy: -68.991
Base-Backbone interact. energy: 0.049
local terms energy: -103.031290
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -26.488
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -5.969
Dist. restrs. and SS energy: 12.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -302.988765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.988765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.638290 (E_RNA)
where:
Base-Base interactions energy: -204.470
where: short stacking energy: -70.222
Base-Backbone interact. energy: -0.168
local terms energy: -102.794945
where:
bonds (distance) C4'-P energy: -30.249
bonds (distance) P-C4' energy: -21.595
flat angles C4'-P-C4' energy: -19.791
flat angles P-C4'-P energy: -15.748
tors. eta vs tors. theta energy: -15.412
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -255.460627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.460627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.287316 (E_RNA)
where:
Base-Base interactions energy: -181.620
where: short stacking energy: -70.528
Base-Backbone interact. energy: -0.549
local terms energy: -88.118483
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -24.317
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -7.615
tors. eta vs tors. theta energy: -10.913
Dist. restrs. and SS energy: 14.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -273.168273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.168273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.974794 (E_RNA)
where:
Base-Base interactions energy: -190.116
where: short stacking energy: -87.217
Base-Backbone interact. energy: 0.371
local terms energy: -93.541803
where:
bonds (distance) C4'-P energy: -27.802
bonds (distance) P-C4' energy: -19.663
flat angles C4'-P-C4' energy: -24.211
flat angles P-C4'-P energy: -8.978
tors. eta vs tors. theta energy: -12.888
Dist. restrs. and SS energy: 8.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -192.164996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.164996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.346670 (E_RNA)
where:
Base-Base interactions energy: -105.216
where: short stacking energy: -47.445
Base-Backbone interact. energy: -0.862
local terms energy: -96.483992
where:
bonds (distance) C4'-P energy: -33.436
bonds (distance) P-C4' energy: -21.365
flat angles C4'-P-C4' energy: -21.835
flat angles P-C4'-P energy: -14.201
tors. eta vs tors. theta energy: -5.647
Dist. restrs. and SS energy: 10.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -399.497709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.497709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.293844 (E_RNA)
where:
Base-Base interactions energy: -272.993
where: short stacking energy: -106.017
Base-Backbone interact. energy: 0.803
local terms energy: -129.103887
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -24.253
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -23.671
Dist. restrs. and SS energy: 1.796 (S_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: 12
Temperature: 0.964286
Total energy: -380.283198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.450447 (E_RNA)
where:
Base-Base interactions energy: -261.539
where: short stacking energy: -113.290
Base-Backbone interact. energy: -0.842
local terms energy: -124.666621
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -21.808
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -22.922
Dist. restrs. and SS energy: 6.167 (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: 8
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -311.803424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.803424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.157307 (E_RNA)
where:
Base-Base interactions energy: -204.912
where: short stacking energy: -82.517
Base-Backbone interact. energy: -0.243
local terms energy: -115.002177
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -16.134
Dist. restrs. and SS energy: 8.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -252.079934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.079934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.778085 (E_RNA)
where:
Base-Base interactions energy: -171.973
where: short stacking energy: -64.557
Base-Backbone interact. energy: -0.445
local terms energy: -96.583110
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -7.202
tors. eta vs tors. theta energy: -8.009
Dist. restrs. and SS energy: 16.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -248.889864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.889864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.644853 (E_RNA)
where:
Base-Base interactions energy: -165.443
where: short stacking energy: -71.950
Base-Backbone interact. energy: -0.225
local terms energy: -93.976821
where:
bonds (distance) C4'-P energy: -14.424
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -26.096
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -3.572
Dist. restrs. and SS energy: 10.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -265.024963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.024963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.102201 (E_RNA)
where:
Base-Base interactions energy: -179.715
where: short stacking energy: -70.884
Base-Backbone interact. energy: 0.401
local terms energy: -99.788503
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -21.740
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -9.913
Dist. restrs. and SS energy: 14.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -252.369282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.369282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.147046 (E_RNA)
where:
Base-Base interactions energy: -161.239
where: short stacking energy: -71.025
Base-Backbone interact. energy: -0.131
local terms energy: -108.266900
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -12.977
Dist. restrs. and SS energy: 15.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -163.487470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.487470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.740605 (E_RNA)
where:
Base-Base interactions energy: -99.996
where: short stacking energy: -45.976
Base-Backbone interact. energy: -1.425
local terms energy: -81.319169
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -3.917
Dist. restrs. and SS energy: 19.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -383.953681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.953681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.917355 (E_RNA)
where:
Base-Base interactions energy: -268.821
where: short stacking energy: -98.493
Base-Backbone interact. energy: -0.254
local terms energy: -116.842495
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -32.209
flat angles C4'-P-C4' energy: -22.047
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -24.435
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -395.141465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.141465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.274766 (E_RNA)
where:
Base-Base interactions energy: -268.946
where: short stacking energy: -114.910
Base-Backbone interact. energy: -0.736
local terms energy: -130.995977
where:
bonds (distance) C4'-P energy: -32.569
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -21.444
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -24.457
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -329.137562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.137562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.834735 (E_RNA)
where:
Base-Base interactions energy: -226.388
where: short stacking energy: -102.883
Base-Backbone interact. energy: 0.439
local terms energy: -108.884986
where:
bonds (distance) C4'-P energy: -16.473
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -24.366
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -23.861
Dist. restrs. and SS energy: 5.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -300.039807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.137882 (E_RNA)
where:
Base-Base interactions energy: -201.526
where: short stacking energy: -97.156
Base-Backbone interact. energy: -1.085
local terms energy: -116.055813
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -22.873
Dist. restrs. and SS energy: 18.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -257.957909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.957909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.313560 (E_RNA)
where:
Base-Base interactions energy: -153.945
where: short stacking energy: -59.719
Base-Backbone interact. energy: -0.247
local terms energy: -111.121558
where:
bonds (distance) C4'-P energy: -30.377
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -23.343
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -8.506
Dist. restrs. and SS energy: 7.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -263.198296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.198296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.146283 (E_RNA)
where:
Base-Base interactions energy: -172.347
where: short stacking energy: -67.255
Base-Backbone interact. energy: -0.380
local terms energy: -103.418803
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -23.900
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -11.564
Dist. restrs. and SS energy: 12.948 (S_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: 13
Temperature: 1.285714
Total energy: -248.056904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.056904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.096537 (E_RNA)
where:
Base-Base interactions energy: -156.067
where: short stacking energy: -68.171
Base-Backbone interact. energy: -0.264
local terms energy: -110.121883
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -22.210
flat angles P-C4'-P energy: -16.721
tors. eta vs tors. theta energy: -14.026
Dist. restrs. and SS energy: 18.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -207.742841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.742841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.242624 (E_RNA)
where:
Base-Base interactions energy: -143.213
where: short stacking energy: -74.151
Base-Backbone interact. energy: -0.389
local terms energy: -79.775413
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -14.535
flat angles C4'-P-C4' energy: -25.518
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -11.971
Dist. restrs. and SS energy: 15.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -391.165080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.165080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.213807 (E_RNA)
where:
Base-Base interactions energy: -281.842
where: short stacking energy: -113.236
Base-Backbone interact. energy: 0.457
local terms energy: -116.828612
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -17.437
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -28.126
Dist. restrs. and SS energy: 7.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -378.708051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.708051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.113415 (E_RNA)
where:
Base-Base interactions energy: -265.120
where: short stacking energy: -95.089
Base-Backbone interact. energy: -0.129
local terms energy: -117.165736
where:
bonds (distance) C4'-P energy: -21.891
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -24.414
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -22.595
Dist. restrs. and SS energy: 3.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -346.399527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.399527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.200785 (E_RNA)
where:
Base-Base interactions energy: -240.293
where: short stacking energy: -102.455
Base-Backbone interact. energy: -0.003
local terms energy: -109.904969
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -24.829
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -20.092
Dist. restrs. and SS energy: 3.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -311.667520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.667520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.886178 (E_RNA)
where:
Base-Base interactions energy: -213.063
where: short stacking energy: -90.974
Base-Backbone interact. energy: -0.373
local terms energy: -111.449948
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -13.186
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -22.405
Dist. restrs. and SS energy: 13.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -285.587936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.587936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.285312 (E_RNA)
where:
Base-Base interactions energy: -189.346
where: short stacking energy: -92.406
Base-Backbone interact. energy: -0.359
local terms energy: -106.579500
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -23.844
flat angles C4'-P-C4' energy: -26.608
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -17.922
Dist. restrs. and SS energy: 10.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -242.477992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.477992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.757163 (E_RNA)
where:
Base-Base interactions energy: -158.657
where: short stacking energy: -62.863
Base-Backbone interact. energy: -0.387
local terms energy: -93.345627
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -24.358
flat angles C4'-P-C4' energy: -22.717
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -13.787
Dist. restrs. and SS energy: 8.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -274.303700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.303700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.788472 (E_RNA)
where:
Base-Base interactions energy: -191.207
where: short stacking energy: -81.274
Base-Backbone interact. energy: -0.435
local terms energy: -96.146337
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -16.437
Dist. restrs. and SS energy: 13.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -162.137724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.137724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.788329 (E_RNA)
where:
Base-Base interactions energy: -104.447
where: short stacking energy: -52.551
Base-Backbone interact. energy: 0.013
local terms energy: -78.068218
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -19.453
flat angles C4'-P-C4' energy: -17.989
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: 2.260
Dist. restrs. and SS energy: 18.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -388.922818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.922818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.566922 (E_RNA)
where:
Base-Base interactions energy: -264.395
where: short stacking energy: -104.816
Base-Backbone interact. energy: -0.849
local terms energy: -130.323006
where:
bonds (distance) C4'-P energy: -30.900
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -25.807
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -381.919735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.919735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.723513 (E_RNA)
where:
Base-Base interactions energy: -267.705
where: short stacking energy: -119.936
Base-Backbone interact. energy: -0.392
local terms energy: -121.207550
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -29.215
Dist. restrs. and SS energy: 4.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -370.618841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.618841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.985249 (E_RNA)
where:
Base-Base interactions energy: -258.974
where: short stacking energy: -115.462
Base-Backbone interact. energy: -0.626
local terms energy: -116.385770
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -24.194
Dist. restrs. and SS energy: 5.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -296.095796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.095796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.981768 (E_RNA)
where:
Base-Base interactions energy: -199.349
where: short stacking energy: -95.961
Base-Backbone interact. energy: 0.197
local terms energy: -105.829645
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -23.710
flat angles P-C4'-P energy: -15.381
tors. eta vs tors. theta energy: -16.672
Dist. restrs. and SS energy: 8.886 (S_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: 15
Temperature: 1.157143
Total energy: -288.330474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.330474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.071961 (E_RNA)
where:
Base-Base interactions energy: -187.481
where: short stacking energy: -72.731
Base-Backbone interact. energy: -0.513
local terms energy: -115.078414
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -19.311
Dist. restrs. and SS energy: 14.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -255.867390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.867390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.388558 (E_RNA)
where:
Base-Base interactions energy: -176.101
where: short stacking energy: -72.052
Base-Backbone interact. energy: -0.619
local terms energy: -96.930818
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -8.600
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -13.251
Dist. restrs. and SS energy: 17.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -247.539977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.539977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.086635 (E_RNA)
where:
Base-Base interactions energy: -169.159
where: short stacking energy: -58.291
Base-Backbone interact. energy: -0.152
local terms energy: -83.775603
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -20.345
flat angles P-C4'-P energy: -8.940
tors. eta vs tors. theta energy: -6.331
Dist. restrs. and SS energy: 5.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -182.814294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.814294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.138150 (E_RNA)
where:
Base-Base interactions energy: -119.697
where: short stacking energy: -66.890
Base-Backbone interact. energy: -0.003
local terms energy: -79.438212
where:
bonds (distance) C4'-P energy: -13.079
bonds (distance) P-C4' energy: -23.124
flat angles C4'-P-C4' energy: -21.111
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -10.079
Dist. restrs. and SS energy: 16.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -394.018895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.018895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.091930 (E_RNA)
where:
Base-Base interactions energy: -268.457
where: short stacking energy: -114.587
Base-Backbone interact. energy: -0.917
local terms energy: -125.718506
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -17.996
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -26.436
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -376.402749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.402749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.922406 (E_RNA)
where:
Base-Base interactions energy: -250.756
where: short stacking energy: -112.400
Base-Backbone interact. energy: -0.426
local terms energy: -132.739963
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -27.858
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -384.624395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.624395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.528363 (E_RNA)
where:
Base-Base interactions energy: -255.902
where: short stacking energy: -115.460
Base-Backbone interact. energy: -1.586
local terms energy: -133.040077
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -28.633
Dist. restrs. and SS energy: 5.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -300.423881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.423881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.259449 (E_RNA)
where:
Base-Base interactions energy: -194.372
where: short stacking energy: -78.254
Base-Backbone interact. energy: -0.351
local terms energy: -113.536620
where:
bonds (distance) C4'-P energy: -33.395
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -21.040
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -14.012
Dist. restrs. and SS energy: 7.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -286.957309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.957309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.398385 (E_RNA)
where:
Base-Base interactions energy: -192.279
where: short stacking energy: -74.438
Base-Backbone interact. energy: -0.304
local terms energy: -103.815777
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -21.480
flat angles C4'-P-C4' energy: -19.260
flat angles P-C4'-P energy: -18.241
tors. eta vs tors. theta energy: -18.837
Dist. restrs. and SS energy: 9.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -273.476125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.476125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.751650 (E_RNA)
where:
Base-Base interactions energy: -185.288
where: short stacking energy: -69.586
Base-Backbone interact. energy: 0.419
local terms energy: -100.882988
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -22.216
flat angles P-C4'-P energy: -13.844
tors. eta vs tors. theta energy: -12.639
Dist. restrs. and SS energy: 12.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -223.554339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.554339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.251847 (E_RNA)
where:
Base-Base interactions energy: -140.582
where: short stacking energy: -64.605
Base-Backbone interact. energy: 3.085
local terms energy: -98.754626
where:
bonds (distance) C4'-P energy: -21.117
bonds (distance) P-C4' energy: -21.137
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -15.031
Dist. restrs. and SS energy: 12.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -155.036846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.036846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.322700 (E_RNA)
where:
Base-Base interactions energy: -99.115
where: short stacking energy: -51.252
Base-Backbone interact. energy: -1.544
local terms energy: -69.661389
where:
bonds (distance) C4'-P energy: -25.583
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -14.599
flat angles P-C4'-P energy: -8.129
tors. eta vs tors. theta energy: -0.988
Dist. restrs. and SS energy: 14.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -400.509527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.509527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.718606 (E_RNA)
where:
Base-Base interactions energy: -271.047
where: short stacking energy: -105.810
Base-Backbone interact. energy: -0.988
local terms energy: -132.346869
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -27.697
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -391.733786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.733786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.107096 (E_RNA)
where:
Base-Base interactions energy: -275.519
where: short stacking energy: -121.033
Base-Backbone interact. energy: -0.347
local terms energy: -121.241324
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -23.969
Dist. restrs. and SS energy: 5.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -367.172517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.172517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.089637 (E_RNA)
where:
Base-Base interactions energy: -248.604
where: short stacking energy: -98.360
Base-Backbone interact. energy: -0.914
local terms energy: -127.933453
where:
bonds (distance) C4'-P energy: -26.850
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -29.114
Dist. restrs. and SS energy: 9.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -300.010230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.010230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.385725 (E_RNA)
where:
Base-Base interactions energy: -207.828
where: short stacking energy: -86.075
Base-Backbone interact. energy: -0.500
local terms energy: -100.058134
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -21.291
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -15.512
Dist. restrs. and SS energy: 8.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -300.671380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.671380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.620786 (E_RNA)
where:
Base-Base interactions energy: -205.025
where: short stacking energy: -81.820
Base-Backbone interact. energy: -0.665
local terms energy: -108.930521
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -22.656
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -19.840
Dist. restrs. and SS energy: 13.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -275.723309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.723309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.338836 (E_RNA)
where:
Base-Base interactions energy: -193.222
where: short stacking energy: -84.676
Base-Backbone interact. energy: -0.311
local terms energy: -93.806320
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -16.513
Dist. restrs. and SS energy: 11.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -199.684420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.684420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.860140 (E_RNA)
where:
Base-Base interactions energy: -117.201
where: short stacking energy: -45.851
Base-Backbone interact. energy: -0.244
local terms energy: -91.415487
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -23.649
flat angles C4'-P-C4' energy: -25.634
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -8.899
Dist. restrs. and SS energy: 9.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -149.656237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.656237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.890177 (E_RNA)
where:
Base-Base interactions energy: -80.251
where: short stacking energy: -42.950
Base-Backbone interact. energy: 1.451
local terms energy: -90.089884
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -21.937
flat angles C4'-P-C4' energy: -24.408
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -6.838
Dist. restrs. and SS energy: 19.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -413.109479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.929405 (E_RNA)
where:
Base-Base interactions energy: -289.530
where: short stacking energy: -114.214
Base-Backbone interact. energy: -0.502
local terms energy: -125.897728
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -23.611
Dist. restrs. and SS energy: 2.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -380.641446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.641446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.713017 (E_RNA)
where:
Base-Base interactions energy: -277.234
where: short stacking energy: -115.614
Base-Backbone interact. energy: -0.473
local terms energy: -108.005854
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -20.041
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -355.126981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.126981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.098163 (E_RNA)
where:
Base-Base interactions energy: -247.140
where: short stacking energy: -95.734
Base-Backbone interact. energy: -0.424
local terms energy: -116.111054
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -27.614
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -16.049
Dist. restrs. and SS energy: 7.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -349.695272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.695272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.311070 (E_RNA)
where:
Base-Base interactions energy: -242.743
where: short stacking energy: -110.605
Base-Backbone interact. energy: -0.179
local terms energy: -116.389326
where:
bonds (distance) C4'-P energy: -26.059
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -27.883
Dist. restrs. and SS energy: 9.616 (S_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: 18
Temperature: 1.157143
Total energy: -315.610498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.610498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.886669 (E_RNA)
where:
Base-Base interactions energy: -217.847
where: short stacking energy: -81.782
Base-Backbone interact. energy: -0.687
local terms energy: -111.353255
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -22.587
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -16.337
Dist. restrs. and SS energy: 14.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -281.735500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.735500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.376160 (E_RNA)
where:
Base-Base interactions energy: -187.092
where: short stacking energy: -82.250
Base-Backbone interact. energy: -0.142
local terms energy: -103.141873
where:
bonds (distance) C4'-P energy: -22.048
bonds (distance) P-C4' energy: -22.098
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -15.169
tors. eta vs tors. theta energy: -21.409
Dist. restrs. and SS energy: 8.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -214.433976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.433976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.480613 (E_RNA)
where:
Base-Base interactions energy: -139.709
where: short stacking energy: -63.503
Base-Backbone interact. energy: 0.841
local terms energy: -82.612811
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -23.371
flat angles C4'-P-C4' energy: -16.326
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -1.969
Dist. restrs. and SS energy: 7.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -157.045115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.045115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.829727 (E_RNA)
where:
Base-Base interactions energy: -97.233
where: short stacking energy: -55.120
Base-Backbone interact. energy: -0.142
local terms energy: -69.454231
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -18.979
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -5.731
tors. eta vs tors. theta energy: -3.903
Dist. restrs. and SS energy: 9.785 (S_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: 19
Temperature: 0.900000
Total energy: -397.263339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.263339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.108535 (E_RNA)
where:
Base-Base interactions energy: -272.842
where: short stacking energy: -116.565
Base-Backbone interact. energy: -0.287
local terms energy: -130.291624
where:
bonds (distance) C4'-P energy: -28.017
bonds (distance) P-C4' energy: -32.306
flat angles C4'-P-C4' energy: -25.624
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -28.848
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -349.984778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.119180 (E_RNA)
where:
Base-Base interactions energy: -249.931
where: short stacking energy: -106.697
Base-Backbone interact. energy: -0.282
local terms energy: -108.905312
where:
bonds (distance) C4'-P energy: -18.343
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -17.640
Dist. restrs. and SS energy: 9.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -374.381053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.697950 (E_RNA)
where:
Base-Base interactions energy: -272.461
where: short stacking energy: -124.072
Base-Backbone interact. energy: -1.062
local terms energy: -109.175179
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -26.223
Dist. restrs. and SS energy: 8.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -308.687172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.687172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.869646 (E_RNA)
where:
Base-Base interactions energy: -208.734
where: short stacking energy: -80.762
Base-Backbone interact. energy: -0.739
local terms energy: -111.396662
where:
bonds (distance) C4'-P energy: -19.843
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -23.897
tors. eta vs tors. theta energy: -13.574
Dist. restrs. and SS energy: 12.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -366.462653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.462653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.108766 (E_RNA)
where:
Base-Base interactions energy: -251.397
where: short stacking energy: -115.205
Base-Backbone interact. energy: 0.675
local terms energy: -126.386336
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -28.298
Dist. restrs. and SS energy: 10.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -293.759987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.759987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.205172 (E_RNA)
where:
Base-Base interactions energy: -202.980
where: short stacking energy: -81.038
Base-Backbone interact. energy: -0.382
local terms energy: -100.842814
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -15.410
tors. eta vs tors. theta energy: -18.896
Dist. restrs. and SS energy: 10.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -193.350899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.350899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.790434 (E_RNA)
where:
Base-Base interactions energy: -125.934
where: short stacking energy: -58.522
Base-Backbone interact. energy: -1.660
local terms energy: -78.065911
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -21.961
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: -6.271
Dist. restrs. and SS energy: 11.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -164.298414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.298414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.849802 (E_RNA)
where:
Base-Base interactions energy: -107.506
where: short stacking energy: -50.970
Base-Backbone interact. energy: 2.170
local terms energy: -83.171883
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -19.104
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -3.373
Dist. restrs. and SS energy: 22.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -401.245223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.245223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.670788 (E_RNA)
where:
Base-Base interactions energy: -279.539
where: short stacking energy: -124.479
Base-Backbone interact. energy: -0.227
local terms energy: -123.904351
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -21.341
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -30.965
Dist. restrs. and SS energy: 2.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -354.898987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.898987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.476436 (E_RNA)
where:
Base-Base interactions energy: -244.935
where: short stacking energy: -97.650
Base-Backbone interact. energy: -0.489
local terms energy: -116.052107
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -32.851
flat angles C4'-P-C4' energy: -20.619
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -14.719
Dist. restrs. and SS energy: 6.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -380.885460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.885460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.242894 (E_RNA)
where:
Base-Base interactions energy: -256.935
where: short stacking energy: -111.601
Base-Backbone interact. energy: 2.458
local terms energy: -129.765794
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -32.282
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -25.220
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -318.570199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.570199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.311901 (E_RNA)
where:
Base-Base interactions energy: -209.882
where: short stacking energy: -79.414
Base-Backbone interact. energy: 0.244
local terms energy: -116.674198
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -24.961
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -16.003
Dist. restrs. and SS energy: 7.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -343.009683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.009683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.929288 (E_RNA)
where:
Base-Base interactions energy: -231.814
where: short stacking energy: -101.964
Base-Backbone interact. energy: 0.128
local terms energy: -121.956935
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -22.966
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -29.488
Dist. restrs. and SS energy: 8.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -291.730575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.850987 (E_RNA)
where:
Base-Base interactions energy: -200.602
where: short stacking energy: -60.950
Base-Backbone interact. energy: -0.351
local terms energy: -105.162439
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -30.314
flat angles C4'-P-C4' energy: -22.852
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -8.821
Dist. restrs. and SS energy: 11.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -211.541639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.541639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.807071 (E_RNA)
where:
Base-Base interactions energy: -129.038
where: short stacking energy: -66.125
Base-Backbone interact. energy: 4.127
local terms energy: -97.896136
where:
bonds (distance) C4'-P energy: -18.914
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -25.276
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -10.522
Dist. restrs. and SS energy: 11.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -189.403513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.403513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.505310 (E_RNA)
where:
Base-Base interactions energy: -121.922
where: short stacking energy: -53.725
Base-Backbone interact. energy: -0.197
local terms energy: -86.386092
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -23.257
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: 0.623
Dist. restrs. and SS energy: 19.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -395.360681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.360681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.103972 (E_RNA)
where:
Base-Base interactions energy: -269.047
where: short stacking energy: -109.914
Base-Backbone interact. energy: -0.020
local terms energy: -133.214633
where:
bonds (distance) C4'-P energy: -29.388
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -22.687
Dist. restrs. and SS energy: 6.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -395.781955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.781955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.714995 (E_RNA)
where:
Base-Base interactions energy: -281.321
where: short stacking energy: -115.783
Base-Backbone interact. energy: 0.393
local terms energy: -117.786756
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -26.078
flat angles P-C4'-P energy: -11.575
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -369.748309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.748309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.093744 (E_RNA)
where:
Base-Base interactions energy: -259.988
where: short stacking energy: -109.774
Base-Backbone interact. energy: -0.055
local terms energy: -115.050531
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -33.163
flat angles C4'-P-C4' energy: -22.458
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -18.851
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -354.397040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.397040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.565301 (E_RNA)
where:
Base-Base interactions energy: -251.102
where: short stacking energy: -104.894
Base-Backbone interact. energy: -0.681
local terms energy: -107.782330
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -16.140
tors. eta vs tors. theta energy: -25.316
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -313.904455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.904455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.657025 (E_RNA)
where:
Base-Base interactions energy: -218.976
where: short stacking energy: -86.904
Base-Backbone interact. energy: -1.245
local terms energy: -98.359265
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -9.446
tors. eta vs tors. theta energy: -14.607
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -266.421031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.421031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.132904 (E_RNA)
where:
Base-Base interactions energy: -181.112
where: short stacking energy: -71.752
Base-Backbone interact. energy: -0.751
local terms energy: -98.041587
where:
bonds (distance) C4'-P energy: -28.779
bonds (distance) P-C4' energy: -29.042
flat angles C4'-P-C4' energy: -17.823
flat angles P-C4'-P energy: -16.096
tors. eta vs tors. theta energy: -6.302
Dist. restrs. and SS energy: 12.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -214.170910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.170910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.874129 (E_RNA)
where:
Base-Base interactions energy: -126.623
where: short stacking energy: -56.617
Base-Backbone interact. energy: -0.634
local terms energy: -104.616924
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -8.783
Dist. restrs. and SS energy: 17.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -184.144893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.144893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.997833 (E_RNA)
where:
Base-Base interactions energy: -129.738
where: short stacking energy: -69.698
Base-Backbone interact. energy: -0.991
local terms energy: -69.287265
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -17.995
flat angles P-C4'-P energy: -4.272
tors. eta vs tors. theta energy: -6.937
Dist. restrs. and SS energy: 15.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -414.964850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.964850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.596450 (E_RNA)
where:
Base-Base interactions energy: -282.023
where: short stacking energy: -116.656
Base-Backbone interact. energy: -0.071
local terms energy: -141.502485
where:
bonds (distance) C4'-P energy: -29.689
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -27.346
Dist. restrs. and SS energy: 8.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -379.474156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.474156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.774928 (E_RNA)
where:
Base-Base interactions energy: -256.805
where: short stacking energy: -108.128
Base-Backbone interact. energy: 2.530
local terms energy: -127.499794
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -21.242
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -369.339702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.339702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.962738 (E_RNA)
where:
Base-Base interactions energy: -254.056
where: short stacking energy: -115.188
Base-Backbone interact. energy: -0.540
local terms energy: -123.825397
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -25.775
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -24.498
Dist. restrs. and SS energy: 7.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -354.680738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.680738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.258065 (E_RNA)
where:
Base-Base interactions energy: -247.446
where: short stacking energy: -113.572
Base-Backbone interact. energy: 0.358
local terms energy: -114.170245
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -27.376
flat angles C4'-P-C4' energy: -20.042
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -20.965
Dist. restrs. and SS energy: 6.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -267.031211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.620959 (E_RNA)
where:
Base-Base interactions energy: -182.196
where: short stacking energy: -79.179
Base-Backbone interact. energy: -1.210
local terms energy: -97.214376
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -20.208
flat angles C4'-P-C4' energy: -19.582
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -16.479
Dist. restrs. and SS energy: 13.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -291.991632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.991632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.720797 (E_RNA)
where:
Base-Base interactions energy: -200.141
where: short stacking energy: -77.357
Base-Backbone interact. energy: -0.569
local terms energy: -98.010774
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -20.604
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -13.139
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -214.304332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.304332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.128722 (E_RNA)
where:
Base-Base interactions energy: -148.758
where: short stacking energy: -62.909
Base-Backbone interact. energy: -0.696
local terms energy: -76.925989
where:
bonds (distance) C4'-P energy: -16.866
bonds (distance) P-C4' energy: -22.514
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -13.716
tors. eta vs tors. theta energy: -5.183
Dist. restrs. and SS energy: 11.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -186.747209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.747209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.117330 (E_RNA)
where:
Base-Base interactions energy: -105.679
where: short stacking energy: -57.083
Base-Backbone interact. energy: 1.131
local terms energy: -96.569742
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -25.973
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -5.413
Dist. restrs. and SS energy: 14.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -418.298423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.298423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.263862 (E_RNA)
where:
Base-Base interactions energy: -297.653
where: short stacking energy: -115.543
Base-Backbone interact. energy: -0.951
local terms energy: -126.659872
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -28.961
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -389.061517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.061517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.493787 (E_RNA)
where:
Base-Base interactions energy: -266.764
where: short stacking energy: -121.584
Base-Backbone interact. energy: 1.634
local terms energy: -127.363462
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -33.059
flat angles C4'-P-C4' energy: -27.415
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -23.963
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -369.794160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.794160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.076200 (E_RNA)
where:
Base-Base interactions energy: -256.045
where: short stacking energy: -116.984
Base-Backbone interact. energy: -0.852
local terms energy: -119.354278
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -18.899
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -23.039
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -344.291600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.291600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.376763 (E_RNA)
where:
Base-Base interactions energy: -244.946
where: short stacking energy: -92.983
Base-Backbone interact. energy: -0.590
local terms energy: -102.840644
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -26.749
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -7.684
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -258.973501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.575046 (E_RNA)
where:
Base-Base interactions energy: -171.887
where: short stacking energy: -64.137
Base-Backbone interact. energy: -1.373
local terms energy: -95.314525
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -22.746
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -3.721
Dist. restrs. and SS energy: 9.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -228.328305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.328305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.251489 (E_RNA)
where:
Base-Base interactions energy: -158.698
where: short stacking energy: -49.883
Base-Backbone interact. energy: 0.572
local terms energy: -86.584317
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -7.455
Dist. restrs. and SS energy: 15.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -241.281035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.281035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.148134 (E_RNA)
where:
Base-Base interactions energy: -161.351
where: short stacking energy: -70.126
Base-Backbone interact. energy: -1.079
local terms energy: -90.557344
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -25.812
flat angles C4'-P-C4' energy: -23.208
flat angles P-C4'-P energy: -9.561
tors. eta vs tors. theta energy: -7.163
Dist. restrs. and SS energy: 10.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -208.364564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.364564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.942158 (E_RNA)
where:
Base-Base interactions energy: -133.932
where: short stacking energy: -59.756
Base-Backbone interact. energy: -0.830
local terms energy: -95.193097
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -23.195
flat angles P-C4'-P energy: -11.516
tors. eta vs tors. theta energy: -7.230
Dist. restrs. and SS energy: 19.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -402.382796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.382796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.137483 (E_RNA)
where:
Base-Base interactions energy: -274.330
where: short stacking energy: -123.410
Base-Backbone interact. energy: -1.245
local terms energy: -130.563034
where:
bonds (distance) C4'-P energy: -24.883
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -14.470
tors. eta vs tors. theta energy: -28.549
Dist. restrs. and SS energy: 3.755 (S_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: 24
Temperature: 0.964286
Total energy: -407.484671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.149467 (E_RNA)
where:
Base-Base interactions energy: -281.713
where: short stacking energy: -114.131
Base-Backbone interact. energy: -0.386
local terms energy: -131.050167
where:
bonds (distance) C4'-P energy: -26.290
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -24.769
Dist. restrs. and SS energy: 5.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -370.906093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.906093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.793988 (E_RNA)
where:
Base-Base interactions energy: -246.078
where: short stacking energy: -114.088
Base-Backbone interact. energy: -1.369
local terms energy: -132.347047
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -31.835
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -16.268
tors. eta vs tors. theta energy: -29.077
Dist. restrs. and SS energy: 8.888 (S_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: 24
Temperature: 1.092857
Total energy: -336.143264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.143264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.324526 (E_RNA)
where:
Base-Base interactions energy: -231.272
where: short stacking energy: -80.634
Base-Backbone interact. energy: -0.393
local terms energy: -110.970966
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -9.273
Dist. restrs. and SS energy: 4.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -275.944237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.944237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.817820 (E_RNA)
where:
Base-Base interactions energy: -186.791
where: short stacking energy: -68.940
Base-Backbone interact. energy: -0.736
local terms energy: -103.680548
where:
bonds (distance) C4'-P energy: -34.748
bonds (distance) P-C4' energy: -22.897
flat angles C4'-P-C4' energy: -22.054
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -7.144
Dist. restrs. and SS energy: 14.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -231.395344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.395344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.876359 (E_RNA)
where:
Base-Base interactions energy: -154.478
where: short stacking energy: -67.087
Base-Backbone interact. energy: -1.298
local terms energy: -92.217842
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -7.777
tors. eta vs tors. theta energy: -13.321
Dist. restrs. and SS energy: 14.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -216.252503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.252503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.621338 (E_RNA)
where:
Base-Base interactions energy: -142.914
where: short stacking energy: -61.553
Base-Backbone interact. energy: 0.796
local terms energy: -93.512038
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -7.448
Dist. restrs. and SS energy: 17.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -263.485796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.485796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.582658 (E_RNA)
where:
Base-Base interactions energy: -171.836
where: short stacking energy: -69.555
Base-Backbone interact. energy: -1.654
local terms energy: -100.092837
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -20.587
Dist. restrs. and SS energy: 10.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -405.695945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.695945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.018127 (E_RNA)
where:
Base-Base interactions energy: -285.223
where: short stacking energy: -122.362
Base-Backbone interact. energy: -0.536
local terms energy: -128.258973
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -15.607
tors. eta vs tors. theta energy: -31.691
Dist. restrs. and SS energy: 8.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -405.363981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.363981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.631508 (E_RNA)
where:
Base-Base interactions energy: -277.119
where: short stacking energy: -131.660
Base-Backbone interact. energy: 1.034
local terms energy: -138.546319
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -31.842
Dist. restrs. and SS energy: 9.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -372.676323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.676323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.473325 (E_RNA)
where:
Base-Base interactions energy: -256.933
where: short stacking energy: -112.520
Base-Backbone interact. energy: -0.928
local terms energy: -118.613172
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -16.182
tors. eta vs tors. theta energy: -24.998
Dist. restrs. and SS energy: 3.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -347.013529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.013529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.173014 (E_RNA)
where:
Base-Base interactions energy: -238.907
where: short stacking energy: -98.818
Base-Backbone interact. energy: -0.456
local terms energy: -111.809742
where:
bonds (distance) C4'-P energy: -23.038
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -19.757
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -271.508838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.508838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.324842 (E_RNA)
where:
Base-Base interactions energy: -180.201
where: short stacking energy: -75.904
Base-Backbone interact. energy: 2.925
local terms energy: -105.464574
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -27.301
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -10.910
Dist. restrs. and SS energy: 10.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -269.211660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.211660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.562916 (E_RNA)
where:
Base-Base interactions energy: -187.771
where: short stacking energy: -76.513
Base-Backbone interact. energy: 0.337
local terms energy: -100.185887
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -11.542
tors. eta vs tors. theta energy: -15.176
Dist. restrs. and SS energy: 12.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -214.015378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.015378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.175739 (E_RNA)
where:
Base-Base interactions energy: -143.827
where: short stacking energy: -67.878
Base-Backbone interact. energy: -0.269
local terms energy: -87.079414
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -23.052
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -12.093
Dist. restrs. and SS energy: 17.160 (S_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: 25
Temperature: 1.350000
Total energy: -282.326934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.326934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.133896 (E_RNA)
where:
Base-Base interactions energy: -200.372
where: short stacking energy: -77.967
Base-Backbone interact. energy: 0.569
local terms energy: -88.330069
where:
bonds (distance) C4'-P energy: -12.083
bonds (distance) P-C4' energy: -19.810
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -21.491
Dist. restrs. and SS energy: 5.807 (S_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: 26
Temperature: 0.900000
Total energy: -399.400840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.400840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.662807 (E_RNA)
where:
Base-Base interactions energy: -281.691
where: short stacking energy: -122.795
Base-Backbone interact. energy: -0.370
local terms energy: -123.602299
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -22.891
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -30.932
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -403.114669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.114669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.480685 (E_RNA)
where:
Base-Base interactions energy: -277.225
where: short stacking energy: -124.515
Base-Backbone interact. energy: -0.500
local terms energy: -132.755065
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -19.362
tors. eta vs tors. theta energy: -29.059
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -381.351587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.351587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.024351 (E_RNA)
where:
Base-Base interactions energy: -261.608
where: short stacking energy: -105.900
Base-Backbone interact. energy: -1.229
local terms energy: -120.187460
where:
bonds (distance) C4'-P energy: -29.421
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -27.854
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -20.260
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -328.458276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.793800 (E_RNA)
where:
Base-Base interactions energy: -229.285
where: short stacking energy: -101.862
Base-Backbone interact. energy: -0.758
local terms energy: -109.750396
where:
bonds (distance) C4'-P energy: -22.184
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -17.883
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -26.527
Dist. restrs. and SS energy: 11.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -281.051739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.051739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.312791 (E_RNA)
where:
Base-Base interactions energy: -190.534
where: short stacking energy: -83.979
Base-Backbone interact. energy: 2.063
local terms energy: -105.263370
where:
bonds (distance) C4'-P energy: -19.962
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -12.724
Dist. restrs. and SS energy: 9.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.421 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -251.492950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.492950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.851898 (E_RNA)
where:
Base-Base interactions energy: -173.925
where: short stacking energy: -66.201
Base-Backbone interact. energy: -0.498
local terms energy: -92.429601
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -7.935
tors. eta vs tors. theta energy: -17.260
Dist. restrs. and SS energy: 15.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -312.006636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.006636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.790320 (E_RNA)
where:
Base-Base interactions energy: -217.540
where: short stacking energy: -85.993
Base-Backbone interact. energy: -0.299
local terms energy: -98.951323
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -18.484
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -17.602
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -216.305826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.305826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.930877 (E_RNA)
where:
Base-Base interactions energy: -137.713
where: short stacking energy: -61.852
Base-Backbone interact. energy: -1.650
local terms energy: -91.567661
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -11.989
Dist. restrs. and SS energy: 14.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -416.660555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.660555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.999655 (E_RNA)
where:
Base-Base interactions energy: -289.433
where: short stacking energy: -124.298
Base-Backbone interact. energy: 1.024
local terms energy: -133.590756
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -26.109
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -29.666
Dist. restrs. and SS energy: 5.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -386.628547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.628547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.458920 (E_RNA)
where:
Base-Base interactions energy: -268.650
where: short stacking energy: -109.926
Base-Backbone interact. energy: -0.480
local terms energy: -125.522220
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -26.958
Dist. restrs. and SS energy: 6.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -371.131597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.131597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.873255 (E_RNA)
where:
Base-Base interactions energy: -252.362
where: short stacking energy: -105.019
Base-Backbone interact. energy: -2.414
local terms energy: -121.749387
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -35.029
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -24.404
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -338.269880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.269880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.774834 (E_RNA)
where:
Base-Base interactions energy: -235.670
where: short stacking energy: -99.410
Base-Backbone interact. energy: -0.638
local terms energy: -109.890048
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -22.591
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: -20.282
Dist. restrs. and SS energy: 7.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -290.398389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.398389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.374227 (E_RNA)
where:
Base-Base interactions energy: -196.482
where: short stacking energy: -76.973
Base-Backbone interact. energy: -0.958
local terms energy: -100.769469
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -21.854
flat angles P-C4'-P energy: -9.955
tors. eta vs tors. theta energy: -17.093
Dist. restrs. and SS energy: 5.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -334.494795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.494795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.767853 (E_RNA)
where:
Base-Base interactions energy: -237.524
where: short stacking energy: -102.254
Base-Backbone interact. energy: -0.768
local terms energy: -107.476005
where:
bonds (distance) C4'-P energy: -16.200
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -22.327
Dist. restrs. and SS energy: 11.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -253.811729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.811729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.633537 (E_RNA)
where:
Base-Base interactions energy: -174.696
where: short stacking energy: -75.282
Base-Backbone interact. energy: -0.425
local terms energy: -92.512616
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -17.098
flat angles C4'-P-C4' energy: -20.468
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -13.724
Dist. restrs. and SS energy: 13.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -243.599250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.599250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.310270 (E_RNA)
where:
Base-Base interactions energy: -171.166
where: short stacking energy: -50.831
Base-Backbone interact. energy: -0.328
local terms energy: -78.815556
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -18.132
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -2.807
Dist. restrs. and SS energy: 6.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -419.502666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.502666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.965787 (E_RNA)
where:
Base-Base interactions energy: -291.712
where: short stacking energy: -129.815
Base-Backbone interact. energy: -0.018
local terms energy: -132.235232
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -32.983
Dist. restrs. and SS energy: 4.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -415.757411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.757411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.839111 (E_RNA)
where:
Base-Base interactions energy: -283.314
where: short stacking energy: -119.962
Base-Backbone interact. energy: -0.943
local terms energy: -136.582983
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -28.373
Dist. restrs. and SS energy: 5.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -379.056743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.056743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.598144 (E_RNA)
where:
Base-Base interactions energy: -261.902
where: short stacking energy: -110.492
Base-Backbone interact. energy: -1.901
local terms energy: -120.825671
where:
bonds (distance) C4'-P energy: -22.630
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -26.103
flat angles P-C4'-P energy: -17.015
tors. eta vs tors. theta energy: -26.832
Dist. restrs. and SS energy: 5.541 (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: 2
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -342.607337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.607337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.791651 (E_RNA)
where:
Base-Base interactions energy: -235.077
where: short stacking energy: -99.291
Base-Backbone interact. energy: 2.783
local terms energy: -117.498020
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -18.800
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -20.345
Dist. restrs. and SS energy: 7.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -357.586116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.586116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.038062 (E_RNA)
where:
Base-Base interactions energy: -249.612
where: short stacking energy: -100.201
Base-Backbone interact. energy: -0.144
local terms energy: -112.282191
where:
bonds (distance) C4'-P energy: -24.652
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -14.984
tors. eta vs tors. theta energy: -19.462
Dist. restrs. and SS energy: 4.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -306.407630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.407630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.405216 (E_RNA)
where:
Base-Base interactions energy: -200.151
where: short stacking energy: -74.706
Base-Backbone interact. energy: -1.168
local terms energy: -110.086168
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -24.951
flat angles P-C4'-P energy: -15.683
tors. eta vs tors. theta energy: -15.063
Dist. restrs. and SS energy: 4.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -228.532116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.532116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.196776 (E_RNA)
where:
Base-Base interactions energy: -153.472
where: short stacking energy: -64.265
Base-Backbone interact. energy: -1.104
local terms energy: -86.620754
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -22.927
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -16.714
tors. eta vs tors. theta energy: -5.850
Dist. restrs. and SS energy: 12.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -186.440436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.440436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.699742 (E_RNA)
where:
Base-Base interactions energy: -121.030
where: short stacking energy: -56.730
Base-Backbone interact. energy: -0.387
local terms energy: -86.282607
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -20.889
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -4.191
Dist. restrs. and SS energy: 21.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -427.736123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.736123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.127261 (E_RNA)
where:
Base-Base interactions energy: -294.312
where: short stacking energy: -135.582
Base-Backbone interact. energy: -0.338
local terms energy: -141.477469
where:
bonds (distance) C4'-P energy: -26.742
bonds (distance) P-C4' energy: -33.804
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -16.892
tors. eta vs tors. theta energy: -31.767
Dist. restrs. and SS energy: 8.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -416.327946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.327946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.347047 (E_RNA)
where:
Base-Base interactions energy: -284.804
where: short stacking energy: -127.534
Base-Backbone interact. energy: -1.338
local terms energy: -136.204839
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -28.168
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -32.302
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -376.616128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.616128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.173643 (E_RNA)
where:
Base-Base interactions energy: -268.727
where: short stacking energy: -106.353
Base-Backbone interact. energy: -1.484
local terms energy: -113.962793
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -25.203
Dist. restrs. and SS energy: 7.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -359.634276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.634276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.705525 (E_RNA)
where:
Base-Base interactions energy: -248.564
where: short stacking energy: -107.842
Base-Backbone interact. energy: -0.802
local terms energy: -116.339151
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -20.688
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -22.069
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -331.699588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.699588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.054318 (E_RNA)
where:
Base-Base interactions energy: -230.655
where: short stacking energy: -92.921
Base-Backbone interact. energy: -0.319
local terms energy: -110.885496
where:
bonds (distance) C4'-P energy: -20.297
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -21.338
tors. eta vs tors. theta energy: -20.174
Dist. restrs. and SS energy: 8.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -299.065613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.065613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.744637 (E_RNA)
where:
Base-Base interactions energy: -217.378
where: short stacking energy: -85.340
Base-Backbone interact. energy: 0.013
local terms energy: -87.993172
where:
bonds (distance) C4'-P energy: -28.431
bonds (distance) P-C4' energy: -15.644
flat angles C4'-P-C4' energy: -20.399
flat angles P-C4'-P energy: -9.793
tors. eta vs tors. theta energy: -13.727
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -243.737459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.737459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.788245 (E_RNA)
where:
Base-Base interactions energy: -174.884
where: short stacking energy: -67.207
Base-Backbone interact. energy: 0.220
local terms energy: -75.123417
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -21.486
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -0.974
Dist. restrs. and SS energy: 6.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -184.842703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.842703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.332769 (E_RNA)
where:
Base-Base interactions energy: -134.519
where: short stacking energy: -46.289
Base-Backbone interact. energy: -0.560
local terms energy: -72.211316
where:
bonds (distance) C4'-P energy: -21.551
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -12.658
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: 0.437
Dist. restrs. and SS energy: 15.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.957 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -424.675583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.675583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.272720 (E_RNA)
where:
Base-Base interactions energy: -296.212
where: short stacking energy: -130.583
Base-Backbone interact. energy: -0.772
local terms energy: -134.288599
where:
bonds (distance) C4'-P energy: -25.438
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -22.926
flat angles P-C4'-P energy: -25.041
tors. eta vs tors. theta energy: -33.457
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -411.761507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.761507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.215105 (E_RNA)
where:
Base-Base interactions energy: -278.522
where: short stacking energy: -122.989
Base-Backbone interact. energy: 0.938
local terms energy: -137.823359
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -25.052
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -35.072
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -361.558685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.558685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.091403 (E_RNA)
where:
Base-Base interactions energy: -236.316
where: short stacking energy: -95.038
Base-Backbone interact. energy: -0.394
local terms energy: -130.381303
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -31.408
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -23.436
Dist. restrs. and SS energy: 5.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -373.340849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.340849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.503822 (E_RNA)
where:
Base-Base interactions energy: -252.971
where: short stacking energy: -104.159
Base-Backbone interact. energy: -0.903
local terms energy: -127.484591
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -21.897
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -27.823
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -337.100972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.100972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.557747 (E_RNA)
where:
Base-Base interactions energy: -234.353
where: short stacking energy: -87.658
Base-Backbone interact. energy: 0.970
local terms energy: -109.094269
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -26.465
flat angles C4'-P-C4' energy: -24.870
flat angles P-C4'-P energy: -16.001
tors. eta vs tors. theta energy: -13.116
Dist. restrs. and SS energy: 3.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -334.382683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.382683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.296523 (E_RNA)
where:
Base-Base interactions energy: -242.177
where: short stacking energy: -92.201
Base-Backbone interact. energy: -0.446
local terms energy: -93.672802
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -21.043
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -14.933
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -260.598628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.598628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.016102 (E_RNA)
where:
Base-Base interactions energy: -183.917
where: short stacking energy: -67.241
Base-Backbone interact. energy: 0.906
local terms energy: -81.005182
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -23.560
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -8.802
Dist. restrs. and SS energy: 3.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -186.519842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.519842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.742251 (E_RNA)
where:
Base-Base interactions energy: -127.833
where: short stacking energy: -50.260
Base-Backbone interact. energy: -0.162
local terms energy: -70.747305
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -20.866
flat angles P-C4'-P energy: -8.767
tors. eta vs tors. theta energy: -1.200
Dist. restrs. and SS energy: 12.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -434.827792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.827792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.473688 (E_RNA)
where:
Base-Base interactions energy: -303.497
where: short stacking energy: -139.244
Base-Backbone interact. energy: 0.720
local terms energy: -137.696663
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -31.638
Dist. restrs. and SS energy: 5.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -401.430658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.282078 (E_RNA)
where:
Base-Base interactions energy: -280.181
where: short stacking energy: -122.156
Base-Backbone interact. energy: -0.559
local terms energy: -124.542318
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -23.052
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -31.307
Dist. restrs. and SS energy: 3.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -358.176059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.339515 (E_RNA)
where:
Base-Base interactions energy: -247.184
where: short stacking energy: -96.753
Base-Backbone interact. energy: -0.353
local terms energy: -116.802646
where:
bonds (distance) C4'-P energy: -22.949
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -16.424
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -352.730764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.730764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.421170 (E_RNA)
where:
Base-Base interactions energy: -250.534
where: short stacking energy: -106.360
Base-Backbone interact. energy: -1.631
local terms energy: -108.676259
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -23.366
flat angles C4'-P-C4' energy: -20.038
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -29.720
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -331.808521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.808521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.517895 (E_RNA)
where:
Base-Base interactions energy: -224.508
where: short stacking energy: -97.297
Base-Backbone interact. energy: -0.675
local terms energy: -111.997462
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -24.844
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -23.035
Dist. restrs. and SS energy: 4.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -320.129950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.154446 (E_RNA)
where:
Base-Base interactions energy: -214.459
where: short stacking energy: -84.604
Base-Backbone interact. energy: -1.194
local terms energy: -108.501132
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -12.960
tors. eta vs tors. theta energy: -15.611
Dist. restrs. and SS energy: 4.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -283.125606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.125606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.920582 (E_RNA)
where:
Base-Base interactions energy: -200.359
where: short stacking energy: -87.435
Base-Backbone interact. energy: 0.773
local terms energy: -93.335108
where:
bonds (distance) C4'-P energy: -10.212
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -15.887
Dist. restrs. and SS energy: 9.795 (S_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: 31
Temperature: 1.350000
Total energy: -193.279446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.279446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.357782 (E_RNA)
where:
Base-Base interactions energy: -128.350
where: short stacking energy: -60.677
Base-Backbone interact. energy: -0.446
local terms energy: -90.561539
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -11.847
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -10.140
Dist. restrs. and SS energy: 26.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -431.727509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.727509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.317667 (E_RNA)
where:
Base-Base interactions energy: -302.961
where: short stacking energy: -134.826
Base-Backbone interact. energy: -0.304
local terms energy: -132.052225
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -22.894
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -31.884
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -410.114937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.114937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.465852 (E_RNA)
where:
Base-Base interactions energy: -284.004
where: short stacking energy: -122.691
Base-Backbone interact. energy: -0.085
local terms energy: -132.376971
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -30.915
Dist. restrs. and SS energy: 6.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -369.605056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.605056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.345271 (E_RNA)
where:
Base-Base interactions energy: -259.061
where: short stacking energy: -110.051
Base-Backbone interact. energy: -0.339
local terms energy: -116.945193
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -23.294
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -28.798
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -336.556524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.556524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.670870 (E_RNA)
where:
Base-Base interactions energy: -237.472
where: short stacking energy: -109.679
Base-Backbone interact. energy: 1.648
local terms energy: -110.975510
where:
bonds (distance) C4'-P energy: -20.409
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -22.809
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -32.712
Dist. restrs. and SS energy: 9.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -342.360067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.360067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.375942 (E_RNA)
where:
Base-Base interactions energy: -231.917
where: short stacking energy: -89.398
Base-Backbone interact. energy: -0.570
local terms energy: -114.889649
where:
bonds (distance) C4'-P energy: -21.890
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -20.610
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -312.283033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.283033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.039900 (E_RNA)
where:
Base-Base interactions energy: -219.112
where: short stacking energy: -81.673
Base-Backbone interact. energy: -0.503
local terms energy: -98.425355
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -18.015
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -10.377
Dist. restrs. and SS energy: 5.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -288.551391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.799794 (E_RNA)
where:
Base-Base interactions energy: -187.505
where: short stacking energy: -63.577
Base-Backbone interact. energy: -0.016
local terms energy: -105.278544
where:
bonds (distance) C4'-P energy: -20.597
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -27.470
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -11.897
Dist. restrs. and SS energy: 4.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -229.032439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.032439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.054566 (E_RNA)
where:
Base-Base interactions energy: -156.821
where: short stacking energy: -62.801
Base-Backbone interact. energy: 1.355
local terms energy: -84.588137
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -21.412
flat angles C4'-P-C4' energy: -13.720
flat angles P-C4'-P energy: -12.581
tors. eta vs tors. theta energy: -13.808
Dist. restrs. and SS energy: 11.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -428.778323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.778323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.367494 (E_RNA)
where:
Base-Base interactions energy: -287.320
where: short stacking energy: -125.904
Base-Backbone interact. energy: -0.430
local terms energy: -144.617446
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -33.111
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -400.241048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.241048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.093253 (E_RNA)
where:
Base-Base interactions energy: -279.485
where: short stacking energy: -116.442
Base-Backbone interact. energy: -2.528
local terms energy: -125.079384
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -27.604
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -28.774
Dist. restrs. and SS energy: 6.852 (S_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: 33
Temperature: 1.028571
Total energy: -390.189323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.189323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.530172 (E_RNA)
where:
Base-Base interactions energy: -266.091
where: short stacking energy: -110.689
Base-Backbone interact. energy: -0.359
local terms energy: -129.080810
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -18.017
tors. eta vs tors. theta energy: -23.880
Dist. restrs. and SS energy: 5.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -357.741577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.741577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.855475 (E_RNA)
where:
Base-Base interactions energy: -252.040
where: short stacking energy: -85.174
Base-Backbone interact. energy: -0.159
local terms energy: -109.413844
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -19.764
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -349.794389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.794389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.109963 (E_RNA)
where:
Base-Base interactions energy: -243.456
where: short stacking energy: -101.311
Base-Backbone interact. energy: -0.144
local terms energy: -118.138686
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -24.323
Dist. restrs. and SS energy: 10.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -328.828021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.828021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.254043 (E_RNA)
where:
Base-Base interactions energy: -225.614
where: short stacking energy: -81.431
Base-Backbone interact. energy: 1.304
local terms energy: -109.944640
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -25.915
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -15.040
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -271.953826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.953826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.507627 (E_RNA)
where:
Base-Base interactions energy: -187.460
where: short stacking energy: -69.021
Base-Backbone interact. energy: -1.695
local terms energy: -89.352766
where:
bonds (distance) C4'-P energy: -13.273
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -9.594
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -200.042707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.042707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.277538 (E_RNA)
where:
Base-Base interactions energy: -122.962
where: short stacking energy: -40.252
Base-Backbone interact. energy: -1.082
local terms energy: -89.233435
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -31.343
flat angles C4'-P-C4' energy: -6.905
flat angles P-C4'-P energy: -7.928
tors. eta vs tors. theta energy: -12.629
Dist. restrs. and SS energy: 13.235 (S_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: 34
Temperature: 0.900000
Total energy: -423.372543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.372543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.307155 (E_RNA)
where:
Base-Base interactions energy: -294.056
where: short stacking energy: -120.327
Base-Backbone interact. energy: -1.495
local terms energy: -134.756285
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -28.612
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -28.626
Dist. restrs. and SS energy: 6.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -421.580594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.580594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.907059 (E_RNA)
where:
Base-Base interactions energy: -287.409
where: short stacking energy: -113.921
Base-Backbone interact. energy: -0.613
local terms energy: -141.980597
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -26.518
Dist. restrs. and SS energy: 6.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -380.725159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.361858 (E_RNA)
where:
Base-Base interactions energy: -259.976
where: short stacking energy: -101.528
Base-Backbone interact. energy: -0.423
local terms energy: -123.962294
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -16.879
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -367.266929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.266929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.619267 (E_RNA)
where:
Base-Base interactions energy: -268.357
where: short stacking energy: -106.974
Base-Backbone interact. energy: -1.937
local terms energy: -101.315093
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -24.814
flat angles P-C4'-P energy: -12.629
tors. eta vs tors. theta energy: -24.370
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -331.881855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.881855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.005613 (E_RNA)
where:
Base-Base interactions energy: -226.271
where: short stacking energy: -91.085
Base-Backbone interact. energy: -1.280
local terms energy: -110.455168
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -30.632
flat angles C4'-P-C4' energy: -24.335
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -12.119
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -323.599751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.599751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.173009 (E_RNA)
where:
Base-Base interactions energy: -231.382
where: short stacking energy: -87.154
Base-Backbone interact. energy: 1.871
local terms energy: -103.103643
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -22.574
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -17.961
Dist. restrs. and SS energy: 7.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -270.741872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.741872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.909120 (E_RNA)
where:
Base-Base interactions energy: -180.845
where: short stacking energy: -72.928
Base-Backbone interact. energy: -0.426
local terms energy: -95.638243
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -24.166
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -8.755
Dist. restrs. and SS energy: 6.167 (S_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: 34
Temperature: 1.350000
Total energy: -182.135121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.135121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.910552 (E_RNA)
where:
Base-Base interactions energy: -127.826
where: short stacking energy: -52.744
Base-Backbone interact. energy: -0.477
local terms energy: -70.607126
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -7.339
flat angles P-C4'-P energy: -7.931
tors. eta vs tors. theta energy: -6.508
Dist. restrs. and SS energy: 16.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -422.295229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.295229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.431729 (E_RNA)
where:
Base-Base interactions energy: -281.713
where: short stacking energy: -113.501
Base-Backbone interact. energy: -1.725
local terms energy: -144.993576
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -29.124
Dist. restrs. and SS energy: 6.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -413.661170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.661170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.102110 (E_RNA)
where:
Base-Base interactions energy: -295.738
where: short stacking energy: -118.704
Base-Backbone interact. energy: -0.327
local terms energy: -120.037669
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -21.201
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -27.181
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -382.627567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.627567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.268112 (E_RNA)
where:
Base-Base interactions energy: -264.609
where: short stacking energy: -109.735
Base-Backbone interact. energy: -0.261
local terms energy: -120.397802
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -20.289
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -389.579040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.579040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.227875 (E_RNA)
where:
Base-Base interactions energy: -269.216
where: short stacking energy: -107.881
Base-Backbone interact. energy: -1.977
local terms energy: -122.124384
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -31.725
flat angles C4'-P-C4' energy: -24.996
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -24.228
Dist. restrs. and SS energy: 3.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -327.603056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.603056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.056173 (E_RNA)
where:
Base-Base interactions energy: -227.252
where: short stacking energy: -91.917
Base-Backbone interact. energy: 0.492
local terms energy: -110.296911
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -18.150
Dist. restrs. and SS energy: 9.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -318.857695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.857695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.685324 (E_RNA)
where:
Base-Base interactions energy: -238.652
where: short stacking energy: -97.128
Base-Backbone interact. energy: -1.565
local terms energy: -86.920080
where:
bonds (distance) C4'-P energy: -21.489
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -19.442
Dist. restrs. and SS energy: 7.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -296.442288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.442288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.618802 (E_RNA)
where:
Base-Base interactions energy: -213.463
where: short stacking energy: -86.351
Base-Backbone interact. energy: 1.076
local terms energy: -92.232267
where:
bonds (distance) C4'-P energy: -25.820
bonds (distance) P-C4' energy: -21.587
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -12.370
tors. eta vs tors. theta energy: -16.317
Dist. restrs. and SS energy: 8.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -186.957490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.957490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.778278 (E_RNA)
where:
Base-Base interactions energy: -125.120
where: short stacking energy: -41.271
Base-Backbone interact. energy: 0.621
local terms energy: -80.845130
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -32.790
flat angles C4'-P-C4' energy: -26.221
flat angles P-C4'-P energy: -0.691
tors. eta vs tors. theta energy: -2.623
Dist. restrs. and SS energy: 17.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -420.219802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.219802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.362125 (E_RNA)
where:
Base-Base interactions energy: -284.964
where: short stacking energy: -127.279
Base-Backbone interact. energy: -0.046
local terms energy: -143.351229
where:
bonds (distance) C4'-P energy: -30.120
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -31.076
Dist. restrs. and SS energy: 8.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -424.067673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.067673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.607483 (E_RNA)
where:
Base-Base interactions energy: -289.534
where: short stacking energy: -124.479
Base-Backbone interact. energy: 1.069
local terms energy: -138.142516
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -30.262
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -373.277075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.277075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.282697 (E_RNA)
where:
Base-Base interactions energy: -259.447
where: short stacking energy: -106.435
Base-Backbone interact. energy: -0.793
local terms energy: -118.036829
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -16.201
tors. eta vs tors. theta energy: -24.360
Dist. restrs. and SS energy: 3.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -374.162681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.162681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.353640 (E_RNA)
where:
Base-Base interactions energy: -258.694
where: short stacking energy: -109.490
Base-Backbone interact. energy: -0.767
local terms energy: -119.892951
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 5.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -359.400532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.400532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.819624 (E_RNA)
where:
Base-Base interactions energy: -242.878
where: short stacking energy: -97.652
Base-Backbone interact. energy: -0.878
local terms energy: -121.063999
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -19.892
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -324.761266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.761266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.713948 (E_RNA)
where:
Base-Base interactions energy: -218.559
where: short stacking energy: -92.904
Base-Backbone interact. energy: -0.873
local terms energy: -115.406409
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -22.661
Dist. restrs. and SS energy: 9.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -283.403845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.403845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.480735 (E_RNA)
where:
Base-Base interactions energy: -195.653
where: short stacking energy: -78.794
Base-Backbone interact. energy: -0.404
local terms energy: -96.423540
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -24.973
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -13.396
Dist. restrs. and SS energy: 9.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -196.619499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.619499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.707677 (E_RNA)
where:
Base-Base interactions energy: -128.256
where: short stacking energy: -69.193
Base-Backbone interact. energy: -0.965
local terms energy: -88.363003
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -21.635
flat angles P-C4'-P energy: -11.550
tors. eta vs tors. theta energy: -5.652
Dist. restrs. and SS energy: 19.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -424.923506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.923506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.344103 (E_RNA)
where:
Base-Base interactions energy: -291.319
where: short stacking energy: -120.500
Base-Backbone interact. energy: -0.505
local terms energy: -140.520139
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -30.942
Dist. restrs. and SS energy: 7.421 (S_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: 37
Temperature: 0.964286
Total energy: -400.098431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.098431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.610970 (E_RNA)
where:
Base-Base interactions energy: -279.936
where: short stacking energy: -105.473
Base-Backbone interact. energy: -1.674
local terms energy: -120.686264
where:
bonds (distance) C4'-P energy: -31.027
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -25.126
flat angles P-C4'-P energy: -15.627
tors. eta vs tors. theta energy: -23.105
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -397.984781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.948152 (E_RNA)
where:
Base-Base interactions energy: -282.246
where: short stacking energy: -125.400
Base-Backbone interact. energy: -0.544
local terms energy: -121.157665
where:
bonds (distance) C4'-P energy: -20.225
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -25.124
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -30.479
Dist. restrs. and SS energy: 5.963 (S_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: 37
Temperature: 1.092857
Total energy: -369.584879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.584879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.260104 (E_RNA)
where:
Base-Base interactions energy: -251.108
where: short stacking energy: -99.813
Base-Backbone interact. energy: 0.621
local terms energy: -122.772952
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -19.576
Dist. restrs. and SS energy: 3.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -348.726721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.726721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.849132 (E_RNA)
where:
Base-Base interactions energy: -254.977
where: short stacking energy: -97.470
Base-Backbone interact. energy: -0.817
local terms energy: -100.054508
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -23.792
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -22.068
Dist. restrs. and SS energy: 7.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -305.761387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.761387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.036780 (E_RNA)
where:
Base-Base interactions energy: -220.993
where: short stacking energy: -89.437
Base-Backbone interact. energy: -0.356
local terms energy: -87.687612
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -10.220
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -296.767078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.767078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.068977 (E_RNA)
where:
Base-Base interactions energy: -202.602
where: short stacking energy: -82.640
Base-Backbone interact. energy: -1.855
local terms energy: -102.611748
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -20.611
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -17.353
tors. eta vs tors. theta energy: -19.765
Dist. restrs. and SS energy: 10.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -205.585427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.585427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.423759 (E_RNA)
where:
Base-Base interactions energy: -138.355
where: short stacking energy: -47.405
Base-Backbone interact. energy: -0.944
local terms energy: -82.101853
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -24.775
flat angles C4'-P-C4' energy: -25.263
flat angles P-C4'-P energy: -4.018
tors. eta vs tors. theta energy: -2.864
Dist. restrs. and SS energy: 12.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -421.428969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.428969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.368333 (E_RNA)
where:
Base-Base interactions energy: -292.547
where: short stacking energy: -113.033
Base-Backbone interact. energy: -2.328
local terms energy: -130.493635
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -25.108
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -422.333016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.333016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.665320 (E_RNA)
where:
Base-Base interactions energy: -295.873
where: short stacking energy: -121.349
Base-Backbone interact. energy: -0.981
local terms energy: -131.810891
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -21.805
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -32.239
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -385.594613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.594613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.289838 (E_RNA)
where:
Base-Base interactions energy: -273.415
where: short stacking energy: -106.621
Base-Backbone interact. energy: -1.681
local terms energy: -114.193613
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -24.034
Dist. restrs. and SS energy: 3.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -372.929546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.929546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.012984 (E_RNA)
where:
Base-Base interactions energy: -256.438
where: short stacking energy: -108.679
Base-Backbone interact. energy: -1.724
local terms energy: -120.851046
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -18.488
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -370.690551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.690551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.971686 (E_RNA)
where:
Base-Base interactions energy: -253.195
where: short stacking energy: -104.020
Base-Backbone interact. energy: -1.367
local terms energy: -120.409617
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -32.450
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -18.112
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -299.034574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.548657 (E_RNA)
where:
Base-Base interactions energy: -214.684
where: short stacking energy: -90.826
Base-Backbone interact. energy: 0.119
local terms energy: -86.983811
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -21.134
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -16.741
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -309.889404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.889404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.832923 (E_RNA)
where:
Base-Base interactions energy: -210.239
where: short stacking energy: -86.885
Base-Backbone interact. energy: -0.701
local terms energy: -105.893254
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -23.034
flat angles C4'-P-C4' energy: -25.976
flat angles P-C4'-P energy: -15.703
tors. eta vs tors. theta energy: -16.225
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -207.437391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.437391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.623078 (E_RNA)
where:
Base-Base interactions energy: -142.351
where: short stacking energy: -56.198
Base-Backbone interact. energy: -1.039
local terms energy: -85.974260
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -18.023
flat angles P-C4'-P energy: -14.968
tors. eta vs tors. theta energy: -4.705
Dist. restrs. and SS energy: 21.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -407.460300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.460300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.712746 (E_RNA)
where:
Base-Base interactions energy: -291.333
where: short stacking energy: -109.765
Base-Backbone interact. energy: 0.414
local terms energy: -120.793973
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -16.633
tors. eta vs tors. theta energy: -20.854
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -430.998527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.998527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.192237 (E_RNA)
where:
Base-Base interactions energy: -294.977
where: short stacking energy: -112.274
Base-Backbone interact. energy: -0.426
local terms energy: -142.789367
where:
bonds (distance) C4'-P energy: -28.271
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -28.554
Dist. restrs. and SS energy: 7.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -387.905278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.905278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.055909 (E_RNA)
where:
Base-Base interactions energy: -273.235
where: short stacking energy: -118.740
Base-Backbone interact. energy: -0.248
local terms energy: -121.573100
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -22.072
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -29.349
Dist. restrs. and SS energy: 7.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -362.909684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.909684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.197726 (E_RNA)
where:
Base-Base interactions energy: -242.981
where: short stacking energy: -96.133
Base-Backbone interact. energy: -1.431
local terms energy: -121.785556
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -21.436
Dist. restrs. and SS energy: 3.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -370.560168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.560168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.819267 (E_RNA)
where:
Base-Base interactions energy: -264.835
where: short stacking energy: -102.591
Base-Backbone interact. energy: -0.657
local terms energy: -110.327511
where:
bonds (distance) C4'-P energy: -21.273
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -23.506
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -17.553
Dist. restrs. and SS energy: 5.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -316.047409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.047409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.242950 (E_RNA)
where:
Base-Base interactions energy: -210.490
where: short stacking energy: -97.248
Base-Backbone interact. energy: -0.479
local terms energy: -115.335879
where:
bonds (distance) C4'-P energy: -18.886
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -25.644
flat angles P-C4'-P energy: -12.637
tors. eta vs tors. theta energy: -29.847
Dist. restrs. and SS energy: 10.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -286.123224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.123224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.148282 (E_RNA)
where:
Base-Base interactions energy: -195.513
where: short stacking energy: -89.567
Base-Backbone interact. energy: -1.096
local terms energy: -97.539057
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -15.182
tors. eta vs tors. theta energy: -13.666
Dist. restrs. and SS energy: 8.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -240.884422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.884422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.979474 (E_RNA)
where:
Base-Base interactions energy: -173.220
where: short stacking energy: -76.295
Base-Backbone interact. energy: -0.537
local terms energy: -81.451411
where:
bonds (distance) C4'-P energy: -9.261
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -21.465
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -10.889
Dist. restrs. and SS energy: 14.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -423.284743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.284743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.970202 (E_RNA)
where:
Base-Base interactions energy: -294.173
where: short stacking energy: -119.360
Base-Backbone interact. energy: -1.404
local terms energy: -130.949833
where:
bonds (distance) C4'-P energy: -28.954
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -15.434
tors. eta vs tors. theta energy: -25.202
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -433.796417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.796417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.759792 (E_RNA)
where:
Base-Base interactions energy: -296.156
where: short stacking energy: -115.188
Base-Backbone interact. energy: -0.091
local terms energy: -145.994471
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -31.296
Dist. restrs. and SS energy: 6.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -397.784591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.784591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.448156 (E_RNA)
where:
Base-Base interactions energy: -278.912
where: short stacking energy: -122.364
Base-Backbone interact. energy: -0.448
local terms energy: -124.088216
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -31.246
flat angles C4'-P-C4' energy: -21.648
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -24.859
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -367.654687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.654687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.643291 (E_RNA)
where:
Base-Base interactions energy: -255.778
where: short stacking energy: -118.279
Base-Backbone interact. energy: -0.993
local terms energy: -114.871516
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -26.451
flat angles P-C4'-P energy: -13.929
tors. eta vs tors. theta energy: -25.214
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -355.103842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.103842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.335296 (E_RNA)
where:
Base-Base interactions energy: -248.726
where: short stacking energy: -97.509
Base-Backbone interact. energy: -1.162
local terms energy: -111.447518
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -16.919
tors. eta vs tors. theta energy: -13.732
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -315.988200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.988200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.145737 (E_RNA)
where:
Base-Base interactions energy: -221.171
where: short stacking energy: -91.298
Base-Backbone interact. energy: -0.558
local terms energy: -104.416568
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -19.531
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -17.706
tors. eta vs tors. theta energy: -20.325
Dist. restrs. and SS energy: 10.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -271.794047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.794047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.057360 (E_RNA)
where:
Base-Base interactions energy: -182.285
where: short stacking energy: -84.576
Base-Backbone interact. energy: -0.774
local terms energy: -99.999012
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -23.707
flat angles C4'-P-C4' energy: -23.165
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -12.186
Dist. restrs. and SS energy: 11.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -235.090671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.090671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.182735 (E_RNA)
where:
Base-Base interactions energy: -167.486
where: short stacking energy: -70.729
Base-Backbone interact. energy: -0.791
local terms energy: -79.905653
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -5.018
Dist. restrs. and SS energy: 13.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -410.892006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.892006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.963886 (E_RNA)
where:
Base-Base interactions energy: -291.961
where: short stacking energy: -117.580
Base-Backbone interact. energy: -0.843
local terms energy: -123.160508
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -21.975
flat angles P-C4'-P energy: -15.564
tors. eta vs tors. theta energy: -24.186
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -450.978805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.299613 (E_RNA)
where:
Base-Base interactions energy: -311.058
where: short stacking energy: -124.554
Base-Backbone interact. energy: -0.838
local terms energy: -146.148775
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -34.443
Dist. restrs. and SS energy: 6.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -386.730979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.730979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.641811 (E_RNA)
where:
Base-Base interactions energy: -264.734
where: short stacking energy: -119.786
Base-Backbone interact. energy: -0.229
local terms energy: -130.678274
where:
bonds (distance) C4'-P energy: -31.027
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -22.940
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -27.827
Dist. restrs. and SS energy: 8.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -380.787671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.787671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.871075 (E_RNA)
where:
Base-Base interactions energy: -264.079
where: short stacking energy: -110.815
Base-Backbone interact. energy: -0.615
local terms energy: -120.176703
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -22.259
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -26.109
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -357.957444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.160152 (E_RNA)
where:
Base-Base interactions energy: -264.556
where: short stacking energy: -99.157
Base-Backbone interact. energy: -0.827
local terms energy: -96.777731
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -23.024
flat angles P-C4'-P energy: -12.332
tors. eta vs tors. theta energy: -16.696
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -309.869792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.869792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.052773 (E_RNA)
where:
Base-Base interactions energy: -219.858
where: short stacking energy: -83.447
Base-Backbone interact. energy: -1.928
local terms energy: -96.798823
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -13.165
Dist. restrs. and SS energy: 7.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -282.345147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.345147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.481146 (E_RNA)
where:
Base-Base interactions energy: -203.485
where: short stacking energy: -69.038
Base-Backbone interact. energy: 0.558
local terms energy: -84.554617
where:
bonds (distance) C4'-P energy: -19.831
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -20.345
flat angles P-C4'-P energy: -8.833
tors. eta vs tors. theta energy: -14.341
Dist. restrs. and SS energy: 5.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -272.532003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.532003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.530859 (E_RNA)
where:
Base-Base interactions energy: -198.462
where: short stacking energy: -83.949
Base-Backbone interact. energy: 1.942
local terms energy: -90.010944
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -17.611
flat angles C4'-P-C4' energy: -18.416
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -18.536
Dist. restrs. and SS energy: 13.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -451.678411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.678411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.997349 (E_RNA)
where:
Base-Base interactions energy: -310.919
where: short stacking energy: -127.198
Base-Backbone interact. energy: -0.488
local terms energy: -148.139890
where:
bonds (distance) C4'-P energy: -31.670
bonds (distance) P-C4' energy: -28.719
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -33.746
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -389.309908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.309908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.581046 (E_RNA)
where:
Base-Base interactions energy: -279.907
where: short stacking energy: -113.821
Base-Backbone interact. energy: 0.327
local terms energy: -115.715623
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -23.523
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -20.118
Dist. restrs. and SS energy: 3.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -384.778579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.778579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.662342 (E_RNA)
where:
Base-Base interactions energy: -265.170
where: short stacking energy: -108.368
Base-Backbone interact. energy: -0.918
local terms energy: -125.942623
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -33.706
flat angles C4'-P-C4' energy: -24.264
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -25.291
Dist. restrs. and SS energy: 6.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -364.349786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.790031 (E_RNA)
where:
Base-Base interactions energy: -251.638
where: short stacking energy: -94.639
Base-Backbone interact. energy: -1.047
local terms energy: -117.105397
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -18.607
Dist. restrs. and SS energy: 5.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -349.395684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.340235 (E_RNA)
where:
Base-Base interactions energy: -259.379
where: short stacking energy: -102.742
Base-Backbone interact. energy: -0.782
local terms energy: -94.179050
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -8.301
tors. eta vs tors. theta energy: -21.962
Dist. restrs. and SS energy: 4.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -312.992102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.992102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.848415 (E_RNA)
where:
Base-Base interactions energy: -220.021
where: short stacking energy: -92.732
Base-Backbone interact. energy: -0.418
local terms energy: -103.409898
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -25.165
flat angles C4'-P-C4' energy: -24.246
flat angles P-C4'-P energy: -18.391
tors. eta vs tors. theta energy: -16.392
Dist. restrs. and SS energy: 10.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -286.229125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.229125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.367694 (E_RNA)
where:
Base-Base interactions energy: -201.614
where: short stacking energy: -84.664
Base-Backbone interact. energy: 3.551
local terms energy: -99.305080
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -20.473
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -18.430
Dist. restrs. and SS energy: 11.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -294.159201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.159201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.268090 (E_RNA)
where:
Base-Base interactions energy: -202.629
where: short stacking energy: -67.792
Base-Backbone interact. energy: -0.408
local terms energy: -98.231291
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -20.040
flat angles C4'-P-C4' energy: -25.171
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -10.706
Dist. restrs. and SS energy: 7.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -434.134425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.134425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.010876 (E_RNA)
where:
Base-Base interactions energy: -296.367
where: short stacking energy: -125.833
Base-Backbone interact. energy: -0.561
local terms energy: -144.232495
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -32.889
Dist. restrs. and SS energy: 6.876 (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: 7
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -407.690033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.690033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.619433 (E_RNA)
where:
Base-Base interactions energy: -284.175
where: short stacking energy: -111.471
Base-Backbone interact. energy: -0.847
local terms energy: -125.597648
where:
bonds (distance) C4'-P energy: -22.494
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -29.818
Dist. restrs. and SS energy: 2.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -396.532728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.532728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.713601 (E_RNA)
where:
Base-Base interactions energy: -268.725
where: short stacking energy: -118.710
Base-Backbone interact. energy: -0.560
local terms energy: -129.427949
where:
bonds (distance) C4'-P energy: -31.677
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -24.813
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -354.069640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.699168 (E_RNA)
where:
Base-Base interactions energy: -247.163
where: short stacking energy: -92.419
Base-Backbone interact. energy: -1.166
local terms energy: -111.370734
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -19.607
Dist. restrs. and SS energy: 5.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -360.783938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.783938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.292040 (E_RNA)
where:
Base-Base interactions energy: -254.591
where: short stacking energy: -97.846
Base-Backbone interact. energy: -0.829
local terms energy: -111.871716
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -18.610
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -299.800680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.800680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.684984 (E_RNA)
where:
Base-Base interactions energy: -208.426
where: short stacking energy: -84.911
Base-Backbone interact. energy: 0.452
local terms energy: -101.710234
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -18.027
flat angles P-C4'-P energy: -14.977
tors. eta vs tors. theta energy: -12.332
Dist. restrs. and SS energy: 9.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -317.179384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.179384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.316654 (E_RNA)
where:
Base-Base interactions energy: -224.606
where: short stacking energy: -90.496
Base-Backbone interact. energy: -0.399
local terms energy: -100.311463
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -22.371
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -11.472
Dist. restrs. and SS energy: 8.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -265.842648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.842648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.270147 (E_RNA)
where:
Base-Base interactions energy: -190.025
where: short stacking energy: -89.359
Base-Backbone interact. energy: -0.390
local terms energy: -85.855219
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -24.313
flat angles C4'-P-C4' energy: -15.891
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -13.052
Dist. restrs. and SS energy: 10.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -429.812587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.812587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.702165 (E_RNA)
where:
Base-Base interactions energy: -291.049
where: short stacking energy: -118.415
Base-Backbone interact. energy: -0.744
local terms energy: -141.908811
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -30.675
Dist. restrs. and SS energy: 3.890 (S_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: 44
Temperature: 0.964286
Total energy: -428.625536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.625536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.308059 (E_RNA)
where:
Base-Base interactions energy: -302.949
where: short stacking energy: -130.096
Base-Backbone interact. energy: -0.041
local terms energy: -132.318412
where:
bonds (distance) C4'-P energy: -30.571
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -20.375
flat angles P-C4'-P energy: -17.340
tors. eta vs tors. theta energy: -34.131
Dist. restrs. and SS energy: 6.683 (S_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: 44
Temperature: 1.028571
Total energy: -364.619926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.619926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.669828 (E_RNA)
where:
Base-Base interactions energy: -253.164
where: short stacking energy: -92.577
Base-Backbone interact. energy: -0.994
local terms energy: -113.511368
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -17.105
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -387.837017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.837017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.662798 (E_RNA)
where:
Base-Base interactions energy: -278.403
where: short stacking energy: -119.601
Base-Backbone interact. energy: -0.509
local terms energy: -111.750846
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -27.575
flat angles C4'-P-C4' energy: -17.694
flat angles P-C4'-P energy: -18.286
tors. eta vs tors. theta energy: -23.839
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -303.306420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.577082 (E_RNA)
where:
Base-Base interactions energy: -203.440
where: short stacking energy: -78.025
Base-Backbone interact. energy: 1.420
local terms energy: -107.557310
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -21.636
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -8.968
Dist. restrs. and SS energy: 6.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -317.131118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.131118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.654948 (E_RNA)
where:
Base-Base interactions energy: -218.932
where: short stacking energy: -81.995
Base-Backbone interact. energy: 0.027
local terms energy: -104.750559
where:
bonds (distance) C4'-P energy: -18.800
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -17.108
Dist. restrs. and SS energy: 6.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -275.053572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.053572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.609440 (E_RNA)
where:
Base-Base interactions energy: -210.895
where: short stacking energy: -80.431
Base-Backbone interact. energy: -0.548
local terms energy: -70.166572
where:
bonds (distance) C4'-P energy: -8.877
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -19.576
flat angles P-C4'-P energy: -16.256
tors. eta vs tors. theta energy: -11.885
Dist. restrs. and SS energy: 6.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -257.388618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.388618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.515891 (E_RNA)
where:
Base-Base interactions energy: -188.376
where: short stacking energy: -67.949
Base-Backbone interact. energy: -0.283
local terms energy: -86.157043
where:
bonds (distance) C4'-P energy: -20.579
bonds (distance) P-C4' energy: -21.795
flat angles C4'-P-C4' energy: -23.230
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -7.964
Dist. restrs. and SS energy: 16.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -417.258115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.258115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.205835 (E_RNA)
where:
Base-Base interactions energy: -295.631
where: short stacking energy: -115.404
Base-Backbone interact. energy: -0.716
local terms energy: -123.858912
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -22.821
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -27.094
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -420.185961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.185961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.152296 (E_RNA)
where:
Base-Base interactions energy: -295.654
where: short stacking energy: -126.683
Base-Backbone interact. energy: -0.074
local terms energy: -132.424258
where:
bonds (distance) C4'-P energy: -25.484
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -35.622
Dist. restrs. and SS energy: 7.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -375.658866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.658866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.156220 (E_RNA)
where:
Base-Base interactions energy: -260.882
where: short stacking energy: -104.019
Base-Backbone interact. energy: 1.086
local terms energy: -121.360433
where:
bonds (distance) C4'-P energy: -32.592
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -20.800
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -20.686
Dist. restrs. and SS energy: 5.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -317.065127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.065127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.578416 (E_RNA)
where:
Base-Base interactions energy: -215.698
where: short stacking energy: -101.619
Base-Backbone interact. energy: -0.661
local terms energy: -110.219844
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -22.898
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -18.525
Dist. restrs. and SS energy: 9.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -374.032709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.032709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.431994 (E_RNA)
where:
Base-Base interactions energy: -266.886
where: short stacking energy: -107.326
Base-Backbone interact. energy: -0.255
local terms energy: -113.290345
where:
bonds (distance) C4'-P energy: -22.466
bonds (distance) P-C4' energy: -21.904
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -14.873
tors. eta vs tors. theta energy: -25.121
Dist. restrs. and SS energy: 6.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -320.630857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.630857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.331195 (E_RNA)
where:
Base-Base interactions energy: -224.718
where: short stacking energy: -92.514
Base-Backbone interact. energy: 1.233
local terms energy: -106.846788
where:
bonds (distance) C4'-P energy: -16.063
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -14.029
tors. eta vs tors. theta energy: -16.807
Dist. restrs. and SS energy: 9.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -269.398386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.398386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.669798 (E_RNA)
where:
Base-Base interactions energy: -199.264
where: short stacking energy: -77.495
Base-Backbone interact. energy: -0.930
local terms energy: -78.476371
where:
bonds (distance) C4'-P energy: -10.641
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -21.330
flat angles P-C4'-P energy: -12.607
tors. eta vs tors. theta energy: -11.747
Dist. restrs. and SS energy: 9.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -245.081798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.081798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.426800 (E_RNA)
where:
Base-Base interactions energy: -185.002
where: short stacking energy: -67.327
Base-Backbone interact. energy: -0.802
local terms energy: -73.293920
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -11.764
flat angles P-C4'-P energy: -7.478
tors. eta vs tors. theta energy: -9.746
Dist. restrs. and SS energy: 13.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -453.989421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.989421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.319237 (E_RNA)
where:
Base-Base interactions energy: -311.992
where: short stacking energy: -132.347
Base-Backbone interact. energy: -0.114
local terms energy: -149.212980
where:
bonds (distance) C4'-P energy: -31.689
bonds (distance) P-C4' energy: -33.636
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -16.430
tors. eta vs tors. theta energy: -35.362
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -418.420395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.420395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.786243 (E_RNA)
where:
Base-Base interactions energy: -294.604
where: short stacking energy: -127.421
Base-Backbone interact. energy: -0.966
local terms energy: -125.215894
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -26.644
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -30.859
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -404.645032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.645032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.067286 (E_RNA)
where:
Base-Base interactions energy: -289.007
where: short stacking energy: -109.247
Base-Backbone interact. energy: 0.491
local terms energy: -119.551931
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -26.127
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -26.073
Dist. restrs. and SS energy: 3.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -334.562240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.562240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.806814 (E_RNA)
where:
Base-Base interactions energy: -236.045
where: short stacking energy: -93.415
Base-Backbone interact. energy: -2.517
local terms energy: -103.244037
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -24.014
flat angles P-C4'-P energy: -14.431
tors. eta vs tors. theta energy: -16.947
Dist. restrs. and SS energy: 7.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -363.781471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.781471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.947753 (E_RNA)
where:
Base-Base interactions energy: -267.499
where: short stacking energy: -103.660
Base-Backbone interact. energy: -1.014
local terms energy: -98.434448
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -21.865
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -23.050
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -328.813797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.813797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.109915 (E_RNA)
where:
Base-Base interactions energy: -228.470
where: short stacking energy: -99.356
Base-Backbone interact. energy: 0.148
local terms energy: -107.788373
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -24.637
flat angles P-C4'-P energy: -12.544
tors. eta vs tors. theta energy: -22.346
Dist. restrs. and SS energy: 7.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -249.330137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.330137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.136697 (E_RNA)
where:
Base-Base interactions energy: -177.499
where: short stacking energy: -70.805
Base-Backbone interact. energy: 4.223
local terms energy: -88.860514
where:
bonds (distance) C4'-P energy: -19.039
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -22.425
flat angles P-C4'-P energy: -8.922
tors. eta vs tors. theta energy: -11.687
Dist. restrs. and SS energy: 12.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -269.355603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.355603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.779442 (E_RNA)
where:
Base-Base interactions energy: -189.558
where: short stacking energy: -72.692
Base-Backbone interact. energy: 0.747
local terms energy: -93.968839
where:
bonds (distance) C4'-P energy: -21.232
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -24.433
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -11.055
Dist. restrs. and SS energy: 13.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -447.774367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.774367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.457270 (E_RNA)
where:
Base-Base interactions energy: -329.959
where: short stacking energy: -133.157
Base-Backbone interact. energy: 0.250
local terms energy: -125.748698
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -24.576
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -30.872
Dist. restrs. and SS energy: 7.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -399.056795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.056795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.888929 (E_RNA)
where:
Base-Base interactions energy: -283.527
where: short stacking energy: -111.452
Base-Backbone interact. energy: 2.131
local terms energy: -122.493010
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -15.723
tors. eta vs tors. theta energy: -26.285
Dist. restrs. and SS energy: 4.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -387.225697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.225697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.531897 (E_RNA)
where:
Base-Base interactions energy: -269.517
where: short stacking energy: -112.378
Base-Backbone interact. energy: 0.447
local terms energy: -120.461847
where:
bonds (distance) C4'-P energy: -29.502
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -26.027
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -344.727263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.727263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.892551 (E_RNA)
where:
Base-Base interactions energy: -248.235
where: short stacking energy: -96.199
Base-Backbone interact. energy: -0.756
local terms energy: -97.901890
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -18.595
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -371.516797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.516797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.274245 (E_RNA)
where:
Base-Base interactions energy: -262.870
where: short stacking energy: -96.742
Base-Backbone interact. energy: -1.081
local terms energy: -112.324127
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -26.098
flat angles C4'-P-C4' energy: -23.295
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -17.822
Dist. restrs. and SS energy: 4.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -341.893454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.893454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.504001 (E_RNA)
where:
Base-Base interactions energy: -241.371
where: short stacking energy: -97.745
Base-Backbone interact. energy: -0.504
local terms energy: -102.629351
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -20.274
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -20.588
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -277.752997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.752997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.278525 (E_RNA)
where:
Base-Base interactions energy: -200.428
where: short stacking energy: -73.336
Base-Backbone interact. energy: -0.951
local terms energy: -82.900185
where:
bonds (distance) C4'-P energy: -17.524
bonds (distance) P-C4' energy: -21.556
flat angles C4'-P-C4' energy: -19.713
flat angles P-C4'-P energy: -11.877
tors. eta vs tors. theta energy: -12.231
Dist. restrs. and SS energy: 6.526 (S_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: 47
Temperature: 1.350000
Total energy: -268.239215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.239215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.682588 (E_RNA)
where:
Base-Base interactions energy: -180.426
where: short stacking energy: -67.425
Base-Backbone interact. energy: -0.665
local terms energy: -92.591767
where:
bonds (distance) C4'-P energy: -18.333
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -12.018
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -459.719050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.719050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.210425 (E_RNA)
where:
Base-Base interactions energy: -318.009
where: short stacking energy: -132.582
Base-Backbone interact. energy: -0.758
local terms energy: -147.443649
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -19.162
tors. eta vs tors. theta energy: -32.437
Dist. restrs. and SS energy: 6.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -413.731125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.219118 (E_RNA)
where:
Base-Base interactions energy: -284.861
where: short stacking energy: -120.729
Base-Backbone interact. energy: 0.077
local terms energy: -135.435136
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -28.736
Dist. restrs. and SS energy: 6.488 (S_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: 48
Temperature: 1.028571
Total energy: -406.320592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.320592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.815351 (E_RNA)
where:
Base-Base interactions energy: -281.280
where: short stacking energy: -112.323
Base-Backbone interact. energy: 0.655
local terms energy: -128.190539
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -29.053
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -356.182343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.182343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.521253 (E_RNA)
where:
Base-Base interactions energy: -246.579
where: short stacking energy: -103.841
Base-Backbone interact. energy: -2.861
local terms energy: -112.081854
where:
bonds (distance) C4'-P energy: -29.185
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -23.988
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -17.278
Dist. restrs. and SS energy: 5.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -357.873197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.873197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.159244 (E_RNA)
where:
Base-Base interactions energy: -252.973
where: short stacking energy: -107.671
Base-Backbone interact. energy: -0.864
local terms energy: -111.322617
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -24.283
flat angles P-C4'-P energy: -8.998
tors. eta vs tors. theta energy: -19.710
Dist. restrs. and SS energy: 7.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -373.788741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.788741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.515226 (E_RNA)
where:
Base-Base interactions energy: -260.564
where: short stacking energy: -99.650
Base-Backbone interact. energy: 1.065
local terms energy: -115.015474
where:
bonds (distance) C4'-P energy: -28.584
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -23.241
flat angles P-C4'-P energy: -12.615
tors. eta vs tors. theta energy: -21.800
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -291.279983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.279983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.744450 (E_RNA)
where:
Base-Base interactions energy: -200.351
where: short stacking energy: -87.311
Base-Backbone interact. energy: 0.046
local terms energy: -98.439808
where:
bonds (distance) C4'-P energy: -19.865
bonds (distance) P-C4' energy: -21.272
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -16.796
tors. eta vs tors. theta energy: -11.462
Dist. restrs. and SS energy: 7.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -279.151402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.151402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.359010 (E_RNA)
where:
Base-Base interactions energy: -193.549
where: short stacking energy: -76.746
Base-Backbone interact. energy: -0.925
local terms energy: -91.885279
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -22.253
flat angles C4'-P-C4' energy: -19.624
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -14.395
Dist. restrs. and SS energy: 7.208 (S_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: 49
Temperature: 0.900000
Total energy: -460.250362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.250362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.124525 (E_RNA)
where:
Base-Base interactions energy: -329.987
where: short stacking energy: -137.388
Base-Backbone interact. energy: -0.291
local terms energy: -136.846521
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -31.974
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -16.329
tors. eta vs tors. theta energy: -31.492
Dist. restrs. and SS energy: 6.874 (S_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: 49
Temperature: 0.964286
Total energy: -407.080482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.080482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.609453 (E_RNA)
where:
Base-Base interactions energy: -278.106
where: short stacking energy: -105.857
Base-Backbone interact. energy: -0.053
local terms energy: -131.450084
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -26.958
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -24.263
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -396.999194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.999194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.107407 (E_RNA)
where:
Base-Base interactions energy: -287.746
where: short stacking energy: -108.818
Base-Backbone interact. energy: -1.978
local terms energy: -114.383840
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -21.928
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -28.093
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -366.564440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.564440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.160438 (E_RNA)
where:
Base-Base interactions energy: -247.204
where: short stacking energy: -97.777
Base-Backbone interact. energy: -1.498
local terms energy: -121.458405
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -17.255
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -332.152421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.152421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.787028 (E_RNA)
where:
Base-Base interactions energy: -232.828
where: short stacking energy: -88.455
Base-Backbone interact. energy: -0.517
local terms energy: -105.441723
where:
bonds (distance) C4'-P energy: -19.949
bonds (distance) P-C4' energy: -24.561
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -16.994
tors. eta vs tors. theta energy: -16.331
Dist. restrs. and SS energy: 6.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -366.954159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.954159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.160304 (E_RNA)
where:
Base-Base interactions energy: -267.464
where: short stacking energy: -102.764
Base-Backbone interact. energy: -0.272
local terms energy: -104.424420
where:
bonds (distance) C4'-P energy: -28.850
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -14.032
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -17.770
Dist. restrs. and SS energy: 5.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -261.632220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.632220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.848462 (E_RNA)
where:
Base-Base interactions energy: -189.758
where: short stacking energy: -76.740
Base-Backbone interact. energy: -0.875
local terms energy: -86.215924
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -9.833
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -8.915
Dist. restrs. and SS energy: 15.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -288.853288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.853288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.866779 (E_RNA)
where:
Base-Base interactions energy: -210.409
where: short stacking energy: -82.149
Base-Backbone interact. energy: 1.552
local terms energy: -91.871568
where:
bonds (distance) C4'-P energy: -18.311
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -13.148
tors. eta vs tors. theta energy: -12.464
Dist. restrs. and SS energy: 11.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -446.572459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.572459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.097826 (E_RNA)
where:
Base-Base interactions energy: -327.917
where: short stacking energy: -122.408
Base-Backbone interact. energy: -0.257
local terms energy: -126.923300
where:
bonds (distance) C4'-P energy: -21.803
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -21.989
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -33.569
Dist. restrs. and SS energy: 8.525 (S_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: 50
Temperature: 0.964286
Total energy: -416.285362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.285362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.880224 (E_RNA)
where:
Base-Base interactions energy: -295.013
where: short stacking energy: -133.550
Base-Backbone interact. energy: -0.939
local terms energy: -124.927409
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -25.677
flat angles P-C4'-P energy: -13.929
tors. eta vs tors. theta energy: -29.663
Dist. restrs. and SS energy: 4.595 (S_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: 50
Temperature: 1.028571
Total energy: -403.044403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.044403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.298876 (E_RNA)
where:
Base-Base interactions energy: -283.299
where: short stacking energy: -114.529
Base-Backbone interact. energy: -0.910
local terms energy: -126.090310
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -21.708
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -27.224
Dist. restrs. and SS energy: 7.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -362.533831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.712320 (E_RNA)
where:
Base-Base interactions energy: -253.032
where: short stacking energy: -101.401
Base-Backbone interact. energy: -1.410
local terms energy: -118.406069
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -22.814
Dist. restrs. and SS energy: 9.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -378.502933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.628755 (E_RNA)
where:
Base-Base interactions energy: -260.917
where: short stacking energy: -100.415
Base-Backbone interact. energy: -0.818
local terms energy: -120.893950
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -23.333
flat angles P-C4'-P energy: -16.665
tors. eta vs tors. theta energy: -24.432
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -324.137456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.137456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.869784 (E_RNA)
where:
Base-Base interactions energy: -232.733
where: short stacking energy: -95.772
Base-Backbone interact. energy: -1.869
local terms energy: -102.268173
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -21.827
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -14.816
tors. eta vs tors. theta energy: -16.479
Dist. restrs. and SS energy: 12.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -282.160342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.160342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.229298 (E_RNA)
where:
Base-Base interactions energy: -194.087
where: short stacking energy: -65.625
Base-Backbone interact. energy: 1.937
local terms energy: -100.078833
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -24.790
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -13.312
Dist. restrs. and SS energy: 10.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -261.388447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.388447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.203071 (E_RNA)
where:
Base-Base interactions energy: -193.818
where: short stacking energy: -88.433
Base-Backbone interact. energy: -2.562
local terms energy: -84.367249
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -6.333
tors. eta vs tors. theta energy: -16.898
Dist. restrs. and SS energy: 16.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -449.770972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.770972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.612856 (E_RNA)
where:
Base-Base interactions energy: -326.303
where: short stacking energy: -129.272
Base-Backbone interact. energy: -0.466
local terms energy: -129.844053
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -24.328
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -37.091
Dist. restrs. and SS energy: 6.842 (S_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: 51
Temperature: 0.964286
Total energy: -421.668084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.668084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.585394 (E_RNA)
where:
Base-Base interactions energy: -289.814
where: short stacking energy: -110.049
Base-Backbone interact. energy: -0.175
local terms energy: -137.596544
where:
bonds (distance) C4'-P energy: -31.819
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 5.917 (S_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: 51
Temperature: 1.028571
Total energy: -405.844831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.844831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.974444 (E_RNA)
where:
Base-Base interactions energy: -280.599
where: short stacking energy: -108.947
Base-Backbone interact. energy: -0.888
local terms energy: -126.487588
where:
bonds (distance) C4'-P energy: -21.811
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -26.334
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -381.086932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.086932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.973019 (E_RNA)
where:
Base-Base interactions energy: -273.611
where: short stacking energy: -113.061
Base-Backbone interact. energy: -0.505
local terms energy: -110.856454
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -20.469
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -22.833
Dist. restrs. and SS energy: 3.886 (S_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: 51
Temperature: 1.157143
Total energy: -366.769725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.769725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.384328 (E_RNA)
where:
Base-Base interactions energy: -253.561
where: short stacking energy: -104.112
Base-Backbone interact. energy: -0.548
local terms energy: -116.275053
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -21.294
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -309.676019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.676019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.506803 (E_RNA)
where:
Base-Base interactions energy: -204.075
where: short stacking energy: -86.165
Base-Backbone interact. energy: -1.395
local terms energy: -110.036588
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -16.509
Dist. restrs. and SS energy: 5.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -286.610102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.610102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.261079 (E_RNA)
where:
Base-Base interactions energy: -207.992
where: short stacking energy: -88.583
Base-Backbone interact. energy: -0.475
local terms energy: -93.794098
where:
bonds (distance) C4'-P energy: -14.676
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -21.482
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -18.922
Dist. restrs. and SS energy: 15.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -298.134598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.134598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.497550 (E_RNA)
where:
Base-Base interactions energy: -220.240
where: short stacking energy: -93.844
Base-Backbone interact. energy: 0.349
local terms energy: -87.606451
where:
bonds (distance) C4'-P energy: -17.731
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -18.207
Dist. restrs. and SS energy: 9.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -456.938015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.938015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.374351 (E_RNA)
where:
Base-Base interactions energy: -322.802
where: short stacking energy: -137.688
Base-Backbone interact. energy: -0.541
local terms energy: -140.031832
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -31.430
flat angles C4'-P-C4' energy: -24.018
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -399.386404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.386404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.460963 (E_RNA)
where:
Base-Base interactions energy: -280.594
where: short stacking energy: -121.917
Base-Backbone interact. energy: -0.630
local terms energy: -125.237627
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -24.260
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -29.587
Dist. restrs. and SS energy: 7.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -392.473872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.473872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.624901 (E_RNA)
where:
Base-Base interactions energy: -257.552
where: short stacking energy: -97.882
Base-Backbone interact. energy: -0.640
local terms energy: -138.432765
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -27.365
Dist. restrs. and SS energy: 4.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -394.858386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.858386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.669837 (E_RNA)
where:
Base-Base interactions energy: -281.204
where: short stacking energy: -112.928
Base-Backbone interact. energy: -0.476
local terms energy: -115.088968
where:
bonds (distance) C4'-P energy: -22.596
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -8.262
tors. eta vs tors. theta energy: -20.327
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -363.079766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.079766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.153047 (E_RNA)
where:
Base-Base interactions energy: -244.346
where: short stacking energy: -98.396
Base-Backbone interact. energy: -0.853
local terms energy: -122.953885
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -22.824
Dist. restrs. and SS energy: 5.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -309.430340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.430340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.267832 (E_RNA)
where:
Base-Base interactions energy: -206.493
where: short stacking energy: -78.388
Base-Backbone interact. energy: 3.107
local terms energy: -116.882016
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -31.870
flat angles P-C4'-P energy: -15.711
tors. eta vs tors. theta energy: -14.977
Dist. restrs. and SS energy: 10.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -283.383103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.383103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.851879 (E_RNA)
where:
Base-Base interactions energy: -196.229
where: short stacking energy: -77.556
Base-Backbone interact. energy: 1.120
local terms energy: -101.742844
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -24.967
flat angles P-C4'-P energy: -9.382
tors. eta vs tors. theta energy: -16.405
Dist. restrs. and SS energy: 13.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -294.878112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.878112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.096627 (E_RNA)
where:
Base-Base interactions energy: -206.114
where: short stacking energy: -79.849
Base-Backbone interact. energy: -0.167
local terms energy: -96.815943
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -23.825
flat angles C4'-P-C4' energy: -18.912
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -16.679
Dist. restrs. and SS energy: 8.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -463.306821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.306821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.346444 (E_RNA)
where:
Base-Base interactions energy: -324.301
where: short stacking energy: -132.245
Base-Backbone interact. energy: -0.283
local terms energy: -146.762566
where:
bonds (distance) C4'-P energy: -32.075
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -26.684
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -34.501
Dist. restrs. and SS energy: 8.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -396.623904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.113492 (E_RNA)
where:
Base-Base interactions energy: -278.475
where: short stacking energy: -94.268
Base-Backbone interact. energy: -1.223
local terms energy: -120.415538
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -23.612
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -420.757111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.757111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.891812 (E_RNA)
where:
Base-Base interactions energy: -294.768
where: short stacking energy: -111.047
Base-Backbone interact. energy: -2.099
local terms energy: -128.024163
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -22.130
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -29.039
Dist. restrs. and SS energy: 4.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -377.195836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.195836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.715868 (E_RNA)
where:
Base-Base interactions energy: -258.946
where: short stacking energy: -100.222
Base-Backbone interact. energy: -0.491
local terms energy: -119.278737
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -23.252
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -20.017
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -353.832233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.832233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.790783 (E_RNA)
where:
Base-Base interactions energy: -247.843
where: short stacking energy: -104.467
Base-Backbone interact. energy: -1.136
local terms energy: -111.811333
where:
bonds (distance) C4'-P energy: -22.275
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -19.905
Dist. restrs. and SS energy: 6.959 (S_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: 53
Temperature: 1.221429
Total energy: -297.140477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.140477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.791423 (E_RNA)
where:
Base-Base interactions energy: -206.314
where: short stacking energy: -78.797
Base-Backbone interact. energy: -1.523
local terms energy: -99.954007
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -12.638
Dist. restrs. and SS energy: 10.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -294.420906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.420906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.233060 (E_RNA)
where:
Base-Base interactions energy: -188.760
where: short stacking energy: -84.072
Base-Backbone interact. energy: -0.375
local terms energy: -116.691604
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -25.001
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -19.628
Dist. restrs. and SS energy: 10.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -282.863621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.863621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.552753 (E_RNA)
where:
Base-Base interactions energy: -191.700
where: short stacking energy: -70.978
Base-Backbone interact. energy: -0.250
local terms energy: -98.602677
where:
bonds (distance) C4'-P energy: -16.427
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -22.573
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -14.709
Dist. restrs. and SS energy: 7.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -448.529130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.529130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.563937 (E_RNA)
where:
Base-Base interactions energy: -318.130
where: short stacking energy: -127.849
Base-Backbone interact. energy: -0.994
local terms energy: -137.440368
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -28.014
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -30.311
Dist. restrs. and SS energy: 8.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -407.577450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.577450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.846081 (E_RNA)
where:
Base-Base interactions energy: -280.983
where: short stacking energy: -100.542
Base-Backbone interact. energy: -1.528
local terms energy: -127.334768
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -33.763
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -17.871
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -412.483058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.483058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.534243 (E_RNA)
where:
Base-Base interactions energy: -291.107
where: short stacking energy: -105.609
Base-Backbone interact. energy: 0.838
local terms energy: -126.265085
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -24.693
Dist. restrs. and SS energy: 4.051 (S_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: 54
Temperature: 1.092857
Total energy: -377.090064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.090064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.600934 (E_RNA)
where:
Base-Base interactions energy: -277.392
where: short stacking energy: -110.758
Base-Backbone interact. energy: -0.450
local terms energy: -99.758644
where:
bonds (distance) C4'-P energy: -13.575
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -16.973
tors. eta vs tors. theta energy: -15.843
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -353.356148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.356148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.658937 (E_RNA)
where:
Base-Base interactions energy: -250.062
where: short stacking energy: -92.844
Base-Backbone interact. energy: -1.113
local terms energy: -110.484352
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -21.428
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -21.782
Dist. restrs. and SS energy: 8.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -293.280651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.280651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.816715 (E_RNA)
where:
Base-Base interactions energy: -201.781
where: short stacking energy: -78.207
Base-Backbone interact. energy: -0.494
local terms energy: -97.541684
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -21.570
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -13.787
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -285.634731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.634731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.519947 (E_RNA)
where:
Base-Base interactions energy: -199.673
where: short stacking energy: -82.806
Base-Backbone interact. energy: -1.749
local terms energy: -93.097938
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -20.625
flat angles C4'-P-C4' energy: -23.725
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -15.020
Dist. restrs. and SS energy: 8.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -301.710312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.710312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.386603 (E_RNA)
where:
Base-Base interactions energy: -194.882
where: short stacking energy: -85.863
Base-Backbone interact. energy: -0.472
local terms energy: -117.625935
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -25.514
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -19.698
Dist. restrs. and SS energy: 10.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -449.816584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.816584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.308488 (E_RNA)
where:
Base-Base interactions energy: -313.591
where: short stacking energy: -119.030
Base-Backbone interact. energy: 1.185
local terms energy: -144.902101
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -33.153
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -35.191
Dist. restrs. and SS energy: 7.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -431.645133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.645133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.949538 (E_RNA)
where:
Base-Base interactions energy: -298.409
where: short stacking energy: -113.348
Base-Backbone interact. energy: -1.188
local terms energy: -134.352489
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -29.107
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -399.016560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.016560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.666601 (E_RNA)
where:
Base-Base interactions energy: -280.289
where: short stacking energy: -107.347
Base-Backbone interact. energy: -0.914
local terms energy: -120.463219
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -27.883
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -18.359
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -370.982852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.982852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.317452 (E_RNA)
where:
Base-Base interactions energy: -250.559
where: short stacking energy: -87.784
Base-Backbone interact. energy: -0.301
local terms energy: -120.458029
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -23.033
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -22.540
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -365.530069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.530069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.854095 (E_RNA)
where:
Base-Base interactions energy: -261.075
where: short stacking energy: -108.822
Base-Backbone interact. energy: -0.357
local terms energy: -113.422724
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -13.892
tors. eta vs tors. theta energy: -19.390
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -290.737031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.737031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.089681 (E_RNA)
where:
Base-Base interactions energy: -198.490
where: short stacking energy: -74.551
Base-Backbone interact. energy: 2.848
local terms energy: -105.447005
where:
bonds (distance) C4'-P energy: -24.203
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -11.576
Dist. restrs. and SS energy: 10.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -290.436759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.436759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.787141 (E_RNA)
where:
Base-Base interactions energy: -190.047
where: short stacking energy: -85.018
Base-Backbone interact. energy: -0.381
local terms energy: -106.398422
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -9.461
tors. eta vs tors. theta energy: -23.624
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -270.570896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.310290 (E_RNA)
where:
Base-Base interactions energy: -195.450
where: short stacking energy: -66.459
Base-Backbone interact. energy: 2.193
local terms energy: -82.053119
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -17.400
flat angles C4'-P-C4' energy: -20.359
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -6.863
Dist. restrs. and SS energy: 4.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -452.323544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.323544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.894948 (E_RNA)
where:
Base-Base interactions energy: -310.199
where: short stacking energy: -124.721
Base-Backbone interact. energy: -0.951
local terms energy: -148.745410
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -38.808
Dist. restrs. and SS energy: 7.571 (S_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: 56
Temperature: 0.964286
Total energy: -438.677520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.677520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.703971 (E_RNA)
where:
Base-Base interactions energy: -302.468
where: short stacking energy: -121.568
Base-Backbone interact. energy: -1.991
local terms energy: -139.374811
where:
bonds (distance) C4'-P energy: -33.151
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -29.014
Dist. restrs. and SS energy: 5.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -400.850892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.850892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.681541 (E_RNA)
where:
Base-Base interactions energy: -268.068
where: short stacking energy: -102.493
Base-Backbone interact. energy: -1.564
local terms energy: -136.049761
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -25.788
Dist. restrs. and SS energy: 4.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -370.393981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.393981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.773228 (E_RNA)
where:
Base-Base interactions energy: -255.679
where: short stacking energy: -106.517
Base-Backbone interact. energy: 0.598
local terms energy: -118.677455
where:
bonds (distance) C4'-P energy: -23.881
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -371.574767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.574767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.270454 (E_RNA)
where:
Base-Base interactions energy: -265.826
where: short stacking energy: -102.484
Base-Backbone interact. energy: -1.180
local terms energy: -111.264567
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -21.868
flat angles P-C4'-P energy: -20.067
tors. eta vs tors. theta energy: -22.211
Dist. restrs. and SS energy: 6.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -307.605384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.605384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.966756 (E_RNA)
where:
Base-Base interactions energy: -225.355
where: short stacking energy: -93.556
Base-Backbone interact. energy: -1.849
local terms energy: -89.762506
where:
bonds (distance) C4'-P energy: -16.522
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -21.388
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -15.776
Dist. restrs. and SS energy: 9.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -276.696598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.696598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.819114 (E_RNA)
where:
Base-Base interactions energy: -214.075
where: short stacking energy: -81.816
Base-Backbone interact. energy: -0.935
local terms energy: -73.838692
where:
bonds (distance) C4'-P energy: -17.123
bonds (distance) P-C4' energy: -9.209
flat angles C4'-P-C4' energy: -16.610
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -13.171
Dist. restrs. and SS energy: 11.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -268.979312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.979312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.787231 (E_RNA)
where:
Base-Base interactions energy: -189.077
where: short stacking energy: -81.449
Base-Backbone interact. energy: 0.395
local terms energy: -92.105064
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -9.289
Dist. restrs. and SS energy: 11.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -450.833068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.833068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.541674 (E_RNA)
where:
Base-Base interactions energy: -321.704
where: short stacking energy: -130.231
Base-Backbone interact. energy: -0.020
local terms energy: -135.818541
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -36.866
Dist. restrs. and SS energy: 6.709 (S_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: 57
Temperature: 0.964286
Total energy: -441.193480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.193480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.666410 (E_RNA)
where:
Base-Base interactions energy: -306.419
where: short stacking energy: -116.597
Base-Backbone interact. energy: -0.965
local terms energy: -136.322788
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -29.701
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -31.970
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -399.872144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.872144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.065010 (E_RNA)
where:
Base-Base interactions energy: -284.407
where: short stacking energy: -110.701
Base-Backbone interact. energy: -1.875
local terms energy: -116.783344
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -21.392
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -375.855064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.855064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.049621 (E_RNA)
where:
Base-Base interactions energy: -269.732
where: short stacking energy: -104.495
Base-Backbone interact. energy: 0.817
local terms energy: -115.134658
where:
bonds (distance) C4'-P energy: -23.612
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -19.124
Dist. restrs. and SS energy: 8.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -377.081861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.081861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.047552 (E_RNA)
where:
Base-Base interactions energy: -257.794
where: short stacking energy: -107.283
Base-Backbone interact. energy: -0.478
local terms energy: -121.775676
where:
bonds (distance) C4'-P energy: -24.245
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -23.749
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -312.515446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.515446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.303988 (E_RNA)
where:
Base-Base interactions energy: -219.545
where: short stacking energy: -83.807
Base-Backbone interact. energy: -1.540
local terms energy: -101.218353
where:
bonds (distance) C4'-P energy: -21.595
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -14.713
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -20.164
Dist. restrs. and SS energy: 9.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -286.966982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.966982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.155662 (E_RNA)
where:
Base-Base interactions energy: -207.727
where: short stacking energy: -86.229
Base-Backbone interact. energy: -1.128
local terms energy: -90.300885
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -24.626
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -13.249
Dist. restrs. and SS energy: 12.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -292.868352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.868352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.294219 (E_RNA)
where:
Base-Base interactions energy: -204.443
where: short stacking energy: -81.286
Base-Backbone interact. energy: 2.693
local terms energy: -96.544131
where:
bonds (distance) C4'-P energy: -18.360
bonds (distance) P-C4' energy: -30.819
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -12.157
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -445.925348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.925348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.482737 (E_RNA)
where:
Base-Base interactions energy: -316.615
where: short stacking energy: -124.558
Base-Backbone interact. energy: -0.383
local terms energy: -132.484887
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -30.189
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -441.081199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.081199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.979123 (E_RNA)
where:
Base-Base interactions energy: -309.100
where: short stacking energy: -128.325
Base-Backbone interact. energy: -0.117
local terms energy: -145.762665
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -33.962
Dist. restrs. and SS energy: 13.898 (S_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: 58
Temperature: 1.028571
Total energy: -400.512328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.512328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.939499 (E_RNA)
where:
Base-Base interactions energy: -281.693
where: short stacking energy: -107.238
Base-Backbone interact. energy: -0.161
local terms energy: -123.085826
where:
bonds (distance) C4'-P energy: -24.431
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -17.858
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -390.449298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.449298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.887156 (E_RNA)
where:
Base-Base interactions energy: -268.579
where: short stacking energy: -98.852
Base-Backbone interact. energy: -1.635
local terms energy: -122.672525
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -20.973
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -365.945821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.945821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.722150 (E_RNA)
where:
Base-Base interactions energy: -261.177
where: short stacking energy: -98.144
Base-Backbone interact. energy: -0.215
local terms energy: -110.788630
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -18.455
Dist. restrs. and SS energy: 4.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -322.678620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.678620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.157637 (E_RNA)
where:
Base-Base interactions energy: -227.046
where: short stacking energy: -88.766
Base-Backbone interact. energy: 1.238
local terms energy: -104.026526
where:
bonds (distance) C4'-P energy: -16.293
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -25.139
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -16.625
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -298.576815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.576815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.169243 (E_RNA)
where:
Base-Base interactions energy: -210.440
where: short stacking energy: -78.119
Base-Backbone interact. energy: -0.762
local terms energy: -97.299763
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -19.350
flat angles C4'-P-C4' energy: -19.804
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -16.375
Dist. restrs. and SS energy: 9.592 (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: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -263.591976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.591976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.317533 (E_RNA)
where:
Base-Base interactions energy: -187.138
where: short stacking energy: -76.717
Base-Backbone interact. energy: -1.929
local terms energy: -87.250035
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -12.043
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -15.469
Dist. restrs. and SS energy: 12.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -439.641731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.641731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.962518 (E_RNA)
where:
Base-Base interactions energy: -302.524
where: short stacking energy: -122.742
Base-Backbone interact. energy: 0.350
local terms energy: -141.851165
where:
bonds (distance) C4'-P energy: -30.831
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -31.946
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -435.952196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.952196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.419165 (E_RNA)
where:
Base-Base interactions energy: -304.634
where: short stacking energy: -134.638
Base-Backbone interact. energy: -0.116
local terms energy: -139.670014
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -24.272
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -34.440
Dist. restrs. and SS energy: 8.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -396.210349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.210349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.071343 (E_RNA)
where:
Base-Base interactions energy: -279.321
where: short stacking energy: -109.082
Base-Backbone interact. energy: -0.663
local terms energy: -119.086677
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -20.016
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -382.393294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.367769 (E_RNA)
where:
Base-Base interactions energy: -271.567
where: short stacking energy: -107.650
Base-Backbone interact. energy: -1.109
local terms energy: -111.691414
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -18.456
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -370.626086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.626086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.075807 (E_RNA)
where:
Base-Base interactions energy: -268.541
where: short stacking energy: -103.586
Base-Backbone interact. energy: 1.593
local terms energy: -108.127393
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -18.181
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -22.060
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -309.589294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.589294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.840702 (E_RNA)
where:
Base-Base interactions energy: -221.984
where: short stacking energy: -87.673
Base-Backbone interact. energy: -1.301
local terms energy: -91.657377
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: 0.654
tors. eta vs tors. theta energy: -18.780
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -325.320206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.320206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.789365 (E_RNA)
where:
Base-Base interactions energy: -213.532
where: short stacking energy: -86.216
Base-Backbone interact. energy: 0.597
local terms energy: -123.708691
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -20.078
Dist. restrs. and SS energy: 9.469 (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: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -262.141627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.141627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.008988 (E_RNA)
where:
Base-Base interactions energy: -185.603
where: short stacking energy: -76.467
Base-Backbone interact. energy: -1.111
local terms energy: -88.295212
where:
bonds (distance) C4'-P energy: -10.606
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -20.245
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -13.211
Dist. restrs. and SS energy: 12.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -435.401250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.401250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.188742 (E_RNA)
where:
Base-Base interactions energy: -301.966
where: short stacking energy: -123.095
Base-Backbone interact. energy: -1.473
local terms energy: -137.726686
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -32.460
Dist. restrs. and SS energy: 3.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -423.215982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.215982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.247368 (E_RNA)
where:
Base-Base interactions energy: -293.270
where: short stacking energy: -126.783
Base-Backbone interact. energy: -0.526
local terms energy: -141.452033
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -37.404
Dist. restrs. and SS energy: 12.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -396.568121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.568121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.488673 (E_RNA)
where:
Base-Base interactions energy: -282.262
where: short stacking energy: -109.364
Base-Backbone interact. energy: -1.355
local terms energy: -114.872154
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -25.777
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -23.050
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -369.269835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.269835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.176738 (E_RNA)
where:
Base-Base interactions energy: -261.794
where: short stacking energy: -113.106
Base-Backbone interact. energy: 0.825
local terms energy: -114.207980
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -12.693
tors. eta vs tors. theta energy: -20.950
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -372.975851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.975851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.424193 (E_RNA)
where:
Base-Base interactions energy: -261.832
where: short stacking energy: -105.779
Base-Backbone interact. energy: -0.874
local terms energy: -112.718601
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -23.848
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -27.687
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -315.445354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.445354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.233956 (E_RNA)
where:
Base-Base interactions energy: -216.797
where: short stacking energy: -92.352
Base-Backbone interact. energy: -0.231
local terms energy: -103.205898
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -21.057
flat angles C4'-P-C4' energy: -18.289
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -16.737
Dist. restrs. and SS energy: 4.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -327.042079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.042079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.913623 (E_RNA)
where:
Base-Base interactions energy: -223.103
where: short stacking energy: -86.254
Base-Backbone interact. energy: -0.116
local terms energy: -114.610235
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -7.449
tors. eta vs tors. theta energy: -22.322
Dist. restrs. and SS energy: 6.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.916 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -269.634934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.634934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.395630 (E_RNA)
where:
Base-Base interactions energy: -189.774
where: short stacking energy: -68.218
Base-Backbone interact. energy: 0.821
local terms energy: -87.442590
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -17.517
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -8.834
Dist. restrs. and SS energy: 6.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -460.609282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.609282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.443698 (E_RNA)
where:
Base-Base interactions energy: -324.478
where: short stacking energy: -130.594
Base-Backbone interact. energy: -0.499
local terms energy: -137.466202
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -33.623
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -436.473486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.473486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.295903 (E_RNA)
where:
Base-Base interactions energy: -307.582
where: short stacking energy: -126.626
Base-Backbone interact. energy: -0.838
local terms energy: -136.876573
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -23.987
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -35.845
Dist. restrs. and SS energy: 8.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -408.389511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.389511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.340105 (E_RNA)
where:
Base-Base interactions energy: -280.372
where: short stacking energy: -119.147
Base-Backbone interact. energy: -0.897
local terms energy: -130.070924
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -28.061
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -389.337811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.337811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.847855 (E_RNA)
where:
Base-Base interactions energy: -285.913
where: short stacking energy: -115.381
Base-Backbone interact. energy: -0.003
local terms energy: -105.931471
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -20.448
flat angles P-C4'-P energy: -13.726
tors. eta vs tors. theta energy: -20.901
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -372.359086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.359086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.245486 (E_RNA)
where:
Base-Base interactions energy: -256.186
where: short stacking energy: -106.110
Base-Backbone interact. energy: -0.435
local terms energy: -119.738389
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -24.977
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -23.155
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -346.255217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.255217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.050373 (E_RNA)
where:
Base-Base interactions energy: -244.478
where: short stacking energy: -103.473
Base-Backbone interact. energy: 1.781
local terms energy: -110.787886
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -22.645
flat angles P-C4'-P energy: -16.938
tors. eta vs tors. theta energy: -21.852
Dist. restrs. and SS energy: 6.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -304.740633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.740633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.420045 (E_RNA)
where:
Base-Base interactions energy: -214.586
where: short stacking energy: -92.813
Base-Backbone interact. energy: -0.207
local terms energy: -94.626402
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -15.760
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -294.472230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.472230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.105699 (E_RNA)
where:
Base-Base interactions energy: -204.919
where: short stacking energy: -82.575
Base-Backbone interact. energy: 0.460
local terms energy: -98.646796
where:
bonds (distance) C4'-P energy: -21.735
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -24.734
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -5.549
Dist. restrs. and SS energy: 8.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -460.560087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.560087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.837605 (E_RNA)
where:
Base-Base interactions energy: -316.537
where: short stacking energy: -124.329
Base-Backbone interact. energy: -1.113
local terms energy: -146.138112
where:
bonds (distance) C4'-P energy: -28.908
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -34.199
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -429.537132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.537132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.152375 (E_RNA)
where:
Base-Base interactions energy: -307.728
where: short stacking energy: -125.463
Base-Backbone interact. energy: -1.073
local terms energy: -131.351075
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -25.231
flat angles C4'-P-C4' energy: -32.935
flat angles P-C4'-P energy: -13.059
tors. eta vs tors. theta energy: -33.158
Dist. restrs. and SS energy: 10.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -411.801610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.801610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.979757 (E_RNA)
where:
Base-Base interactions energy: -290.016
where: short stacking energy: -113.768
Base-Backbone interact. energy: -1.235
local terms energy: -122.728736
where:
bonds (distance) C4'-P energy: -23.728
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -24.949
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -28.117
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -376.819933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.819933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.416577 (E_RNA)
where:
Base-Base interactions energy: -259.424
where: short stacking energy: -94.697
Base-Backbone interact. energy: 3.658
local terms energy: -123.651185
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -21.022
Dist. restrs. and SS energy: 2.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -387.412952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.412952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.962613 (E_RNA)
where:
Base-Base interactions energy: -273.104
where: short stacking energy: -112.709
Base-Backbone interact. energy: 0.583
local terms energy: -119.884446
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -26.662
flat angles P-C4'-P energy: -18.977
tors. eta vs tors. theta energy: -25.552
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -319.607081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.607081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.963730 (E_RNA)
where:
Base-Base interactions energy: -224.020
where: short stacking energy: -87.912
Base-Backbone interact. energy: -0.253
local terms energy: -105.029064
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -18.380
Dist. restrs. and SS energy: 8.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -326.700989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.700989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.201141 (E_RNA)
where:
Base-Base interactions energy: -227.905
where: short stacking energy: -89.237
Base-Backbone interact. energy: -0.214
local terms energy: -102.082302
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -7.198
tors. eta vs tors. theta energy: -16.612
Dist. restrs. and SS energy: 3.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -258.882458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.882458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.648577 (E_RNA)
where:
Base-Base interactions energy: -176.399
where: short stacking energy: -71.089
Base-Backbone interact. energy: -1.983
local terms energy: -90.266209
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -23.063
flat angles C4'-P-C4' energy: -19.900
flat angles P-C4'-P energy: -13.958
tors. eta vs tors. theta energy: -9.889
Dist. restrs. and SS energy: 9.766 (S_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: 63
Temperature: 0.900000
Total energy: -451.909736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.909736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.891744 (E_RNA)
where:
Base-Base interactions energy: -319.649
where: short stacking energy: -121.952
Base-Backbone interact. energy: -0.697
local terms energy: -133.545982
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -22.766
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -29.005
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -415.090664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.090664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.021546 (E_RNA)
where:
Base-Base interactions energy: -288.474
where: short stacking energy: -119.199
Base-Backbone interact. energy: -0.084
local terms energy: -129.463710
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -26.800
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -436.290206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.290206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.262929 (E_RNA)
where:
Base-Base interactions energy: -308.121
where: short stacking energy: -124.926
Base-Backbone interact. energy: -0.147
local terms energy: -136.995323
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -31.575
Dist. restrs. and SS energy: 8.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -420.564788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.564788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.643721 (E_RNA)
where:
Base-Base interactions energy: -295.787
where: short stacking energy: -118.714
Base-Backbone interact. energy: -0.219
local terms energy: -124.637942
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -27.060
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -24.709
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -363.325146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.325146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.060836 (E_RNA)
where:
Base-Base interactions energy: -260.339
where: short stacking energy: -104.842
Base-Backbone interact. energy: 0.547
local terms energy: -108.269266
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -21.185
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -21.130
Dist. restrs. and SS energy: 4.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -320.851576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.803809 (E_RNA)
where:
Base-Base interactions energy: -225.546
where: short stacking energy: -90.617
Base-Backbone interact. energy: 0.161
local terms energy: -99.418528
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -20.369
flat angles P-C4'-P energy: -9.655
tors. eta vs tors. theta energy: -20.975
Dist. restrs. and SS energy: 3.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -317.891211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.891211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.584621 (E_RNA)
where:
Base-Base interactions energy: -222.961
where: short stacking energy: -92.908
Base-Backbone interact. energy: -0.647
local terms energy: -102.977050
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -20.353
flat angles C4'-P-C4' energy: -23.086
flat angles P-C4'-P energy: -15.998
tors. eta vs tors. theta energy: -22.712
Dist. restrs. and SS energy: 8.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -281.992792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.992792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.446409 (E_RNA)
where:
Base-Base interactions energy: -179.310
where: short stacking energy: -76.785
Base-Backbone interact. energy: -0.396
local terms energy: -112.740486
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -10.867
Dist. restrs. and SS energy: 10.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -466.349888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.349888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.294513 (E_RNA)
where:
Base-Base interactions energy: -328.219
where: short stacking energy: -125.617
Base-Backbone interact. energy: -2.143
local terms energy: -138.932471
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -32.558
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -31.375
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -421.406667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.406667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.637766 (E_RNA)
where:
Base-Base interactions energy: -292.259
where: short stacking energy: -110.274
Base-Backbone interact. energy: -1.374
local terms energy: -128.004531
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -21.406
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -430.931491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.931491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.846046 (E_RNA)
where:
Base-Base interactions energy: -308.830
where: short stacking energy: -128.508
Base-Backbone interact. energy: -0.275
local terms energy: -130.741190
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -24.810
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -34.226
Dist. restrs. and SS energy: 8.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -416.974655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.974655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.365777 (E_RNA)
where:
Base-Base interactions energy: -286.525
where: short stacking energy: -113.993
Base-Backbone interact. energy: -0.609
local terms energy: -130.231580
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -29.477
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -373.325797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.325797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.992675 (E_RNA)
where:
Base-Base interactions energy: -251.729
where: short stacking energy: -96.974
Base-Backbone interact. energy: -0.971
local terms energy: -123.293120
where:
bonds (distance) C4'-P energy: -24.439
bonds (distance) P-C4' energy: -31.120
flat angles C4'-P-C4' energy: -22.942
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -22.143
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -340.026706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.846301 (E_RNA)
where:
Base-Base interactions energy: -234.210
where: short stacking energy: -98.253
Base-Backbone interact. energy: 0.606
local terms energy: -112.242550
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -22.490
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -20.673
Dist. restrs. and SS energy: 5.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -266.904085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.904085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.883164 (E_RNA)
where:
Base-Base interactions energy: -197.463
where: short stacking energy: -75.649
Base-Backbone interact. energy: -1.141
local terms energy: -82.469791
where:
bonds (distance) C4'-P energy: -19.258
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -23.497
flat angles P-C4'-P energy: -12.197
tors. eta vs tors. theta energy: -8.166
Dist. restrs. and SS energy: 13.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -312.415971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.415971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.937943 (E_RNA)
where:
Base-Base interactions energy: -230.347
where: short stacking energy: -80.637
Base-Backbone interact. energy: -1.165
local terms energy: -86.591184
where:
bonds (distance) C4'-P energy: -19.127
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -12.384
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -452.824086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.824086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.030390 (E_RNA)
where:
Base-Base interactions energy: -310.138
where: short stacking energy: -122.226
Base-Backbone interact. energy: -1.566
local terms energy: -144.326502
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -33.661
flat angles C4'-P-C4' energy: -27.938
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -34.621
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -437.708290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.708290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.446923 (E_RNA)
where:
Base-Base interactions energy: -316.973
where: short stacking energy: -133.910
Base-Backbone interact. energy: -0.188
local terms energy: -127.286516
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -20.871
flat angles C4'-P-C4' energy: -25.586
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -32.791
Dist. restrs. and SS energy: 6.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -398.866781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.866781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.349849 (E_RNA)
where:
Base-Base interactions energy: -278.356
where: short stacking energy: -104.478
Base-Backbone interact. energy: -1.154
local terms energy: -121.840400
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -23.059
flat angles P-C4'-P energy: -21.504
tors. eta vs tors. theta energy: -22.438
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -420.892689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.892689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.076696 (E_RNA)
where:
Base-Base interactions energy: -302.390
where: short stacking energy: -117.876
Base-Backbone interact. energy: -0.090
local terms energy: -120.272953
where:
bonds (distance) C4'-P energy: -18.857
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -26.282
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -395.802472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.802472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.675591 (E_RNA)
where:
Base-Base interactions energy: -276.545
where: short stacking energy: -118.741
Base-Backbone interact. energy: -1.726
local terms energy: -121.404305
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -26.298
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -22.941
Dist. restrs. and SS energy: 3.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -351.600017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.600017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.772415 (E_RNA)
where:
Base-Base interactions energy: -250.114
where: short stacking energy: -96.718
Base-Backbone interact. energy: 2.120
local terms energy: -105.778528
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -15.397
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -22.858
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -288.370688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.370688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.776939 (E_RNA)
where:
Base-Base interactions energy: -192.294
where: short stacking energy: -77.916
Base-Backbone interact. energy: -0.932
local terms energy: -102.551218
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -27.532
flat angles P-C4'-P energy: -9.803
tors. eta vs tors. theta energy: -17.668
Dist. restrs. and SS energy: 7.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -313.662022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.662022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.239294 (E_RNA)
where:
Base-Base interactions energy: -228.673
where: short stacking energy: -86.668
Base-Backbone interact. energy: 0.047
local terms energy: -92.613217
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -21.692
flat angles C4'-P-C4' energy: -14.247
flat angles P-C4'-P energy: -9.398
tors. eta vs tors. theta energy: -20.990
Dist. restrs. and SS energy: 7.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -449.583589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.583589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.655078 (E_RNA)
where:
Base-Base interactions energy: -312.089
where: short stacking energy: -119.539
Base-Backbone interact. energy: -1.055
local terms energy: -138.511191
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -31.433
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -432.909854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.909854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.675353 (E_RNA)
where:
Base-Base interactions energy: -304.236
where: short stacking energy: -130.459
Base-Backbone interact. energy: -0.412
local terms energy: -137.027431
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -28.812
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -31.143
Dist. restrs. and SS energy: 8.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -431.119854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.655520 (E_RNA)
where:
Base-Base interactions energy: -304.554
where: short stacking energy: -120.596
Base-Backbone interact. energy: -1.399
local terms energy: -125.701812
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -24.200
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -30.149
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -404.105043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.105043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.753300 (E_RNA)
where:
Base-Base interactions energy: -278.372
where: short stacking energy: -111.927
Base-Backbone interact. energy: 1.921
local terms energy: -129.302494
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -15.960
tors. eta vs tors. theta energy: -25.427
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -364.551608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.551608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.571200 (E_RNA)
where:
Base-Base interactions energy: -255.323
where: short stacking energy: -96.498
Base-Backbone interact. energy: -0.185
local terms energy: -114.063186
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -25.544
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -22.970
Dist. restrs. and SS energy: 5.020 (S_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: 66
Temperature: 1.221429
Total energy: -336.921988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.921988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.918647 (E_RNA)
where:
Base-Base interactions energy: -238.955
where: short stacking energy: -96.662
Base-Backbone interact. energy: 4.598
local terms energy: -106.561447
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -16.701
tors. eta vs tors. theta energy: -19.181
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -284.258178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.258178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.660251 (E_RNA)
where:
Base-Base interactions energy: -187.944
where: short stacking energy: -74.190
Base-Backbone interact. energy: 1.181
local terms energy: -111.896741
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -17.942
Dist. restrs. and SS energy: 14.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -299.533067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.533067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.519267 (E_RNA)
where:
Base-Base interactions energy: -207.575
where: short stacking energy: -83.048
Base-Backbone interact. energy: 0.218
local terms energy: -100.434287
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -20.002
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -21.337
Dist. restrs. and SS energy: 6.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -459.411420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.411420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.355588 (E_RNA)
where:
Base-Base interactions energy: -327.698
where: short stacking energy: -127.375
Base-Backbone interact. energy: -1.460
local terms energy: -133.197698
where:
bonds (distance) C4'-P energy: -26.523
bonds (distance) P-C4' energy: -32.446
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -31.823
Dist. restrs. and SS energy: 2.944 (S_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: 67
Temperature: 0.964286
Total energy: -454.133485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.133485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.121615 (E_RNA)
where:
Base-Base interactions energy: -320.009
where: short stacking energy: -134.715
Base-Backbone interact. energy: 0.570
local terms energy: -135.682893
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -30.941
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -433.375784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.375784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.651758 (E_RNA)
where:
Base-Base interactions energy: -306.823
where: short stacking energy: -137.769
Base-Backbone interact. energy: -0.024
local terms energy: -134.804584
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -31.932
Dist. restrs. and SS energy: 8.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -389.367007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.367007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.684831 (E_RNA)
where:
Base-Base interactions energy: -273.347
where: short stacking energy: -107.544
Base-Backbone interact. energy: -1.156
local terms energy: -117.182000
where:
bonds (distance) C4'-P energy: -18.211
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -25.025
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -27.587
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -379.319059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.913569 (E_RNA)
where:
Base-Base interactions energy: -270.057
where: short stacking energy: -97.784
Base-Backbone interact. energy: 0.739
local terms energy: -111.595712
where:
bonds (distance) C4'-P energy: -22.548
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -23.545
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -18.761
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -339.479555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.479555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.361198 (E_RNA)
where:
Base-Base interactions energy: -235.510
where: short stacking energy: -102.577
Base-Backbone interact. energy: 3.174
local terms energy: -112.025150
where:
bonds (distance) C4'-P energy: -21.476
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -23.899
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -26.012
Dist. restrs. and SS energy: 4.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -283.355693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.355693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.434901 (E_RNA)
where:
Base-Base interactions energy: -196.617
where: short stacking energy: -86.681
Base-Backbone interact. energy: -0.746
local terms energy: -96.071161
where:
bonds (distance) C4'-P energy: -15.839
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -24.688
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -11.909
Dist. restrs. and SS energy: 10.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -295.436611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.436611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.449232 (E_RNA)
where:
Base-Base interactions energy: -206.955
where: short stacking energy: -83.498
Base-Backbone interact. energy: -0.878
local terms energy: -95.637582
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -25.626
flat angles C4'-P-C4' energy: -10.622
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -16.418
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -472.165494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.165494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.316129 (E_RNA)
where:
Base-Base interactions energy: -321.357
where: short stacking energy: -137.316
Base-Backbone interact. energy: -0.462
local terms energy: -151.497277
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -34.664
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -33.754
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -447.881169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.881169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.509118 (E_RNA)
where:
Base-Base interactions energy: -307.554
where: short stacking energy: -118.964
Base-Backbone interact. energy: -1.188
local terms energy: -142.767421
where:
bonds (distance) C4'-P energy: -30.634
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -34.024
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -428.075426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.075426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.947424 (E_RNA)
where:
Base-Base interactions energy: -299.335
where: short stacking energy: -122.441
Base-Backbone interact. energy: -0.421
local terms energy: -138.190617
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -30.390
Dist. restrs. and SS energy: 9.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -404.495203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.495203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.585250 (E_RNA)
where:
Base-Base interactions energy: -279.082
where: short stacking energy: -112.005
Base-Backbone interact. energy: -0.491
local terms energy: -126.012116
where:
bonds (distance) C4'-P energy: -28.593
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -24.923
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -343.703155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.703155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.397971 (E_RNA)
where:
Base-Base interactions energy: -236.852
where: short stacking energy: -93.318
Base-Backbone interact. energy: -1.591
local terms energy: -106.955099
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -19.384
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -18.158
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -348.384301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.384301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.419286 (E_RNA)
where:
Base-Base interactions energy: -245.411
where: short stacking energy: -99.714
Base-Backbone interact. energy: -1.304
local terms energy: -104.703559
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -21.964
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -305.706522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.706522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.180354 (E_RNA)
where:
Base-Base interactions energy: -204.519
where: short stacking energy: -85.992
Base-Backbone interact. energy: -0.463
local terms energy: -105.202599
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -24.039
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -14.682
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -292.202681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.202681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.105883 (E_RNA)
where:
Base-Base interactions energy: -210.721
where: short stacking energy: -82.665
Base-Backbone interact. energy: -0.210
local terms energy: -90.554588
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -18.800
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -18.729
Dist. restrs. and SS energy: 5.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.379 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -467.805202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.805202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.659813 (E_RNA)
where:
Base-Base interactions energy: -326.069
where: short stacking energy: -137.547
Base-Backbone interact. energy: -0.653
local terms energy: -141.937807
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -34.324
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -31.854
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -452.472737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.472737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.061038 (E_RNA)
where:
Base-Base interactions energy: -307.147
where: short stacking energy: -117.697
Base-Backbone interact. energy: -1.571
local terms energy: -145.342845
where:
bonds (distance) C4'-P energy: -29.112
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -29.537
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -410.598381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.598381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.285136 (E_RNA)
where:
Base-Base interactions energy: -290.277
where: short stacking energy: -119.340
Base-Backbone interact. energy: -0.906
local terms energy: -130.102680
where:
bonds (distance) C4'-P energy: -23.115
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -29.764
Dist. restrs. and SS energy: 10.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -402.217451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.217451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.546027 (E_RNA)
where:
Base-Base interactions energy: -275.262
where: short stacking energy: -113.291
Base-Backbone interact. energy: -2.322
local terms energy: -125.961926
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -24.468
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -23.779
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -369.319954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.319954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.263810 (E_RNA)
where:
Base-Base interactions energy: -258.616
where: short stacking energy: -105.767
Base-Backbone interact. energy: 3.927
local terms energy: -121.574666
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -31.641
flat angles C4'-P-C4' energy: -25.549
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -20.533
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -313.051057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.051057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.349658 (E_RNA)
where:
Base-Base interactions energy: -216.823
where: short stacking energy: -99.708
Base-Backbone interact. energy: -0.390
local terms energy: -103.136861
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -17.712
flat angles P-C4'-P energy: -17.263
tors. eta vs tors. theta energy: -20.208
Dist. restrs. and SS energy: 7.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -348.319031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.319031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.825312 (E_RNA)
where:
Base-Base interactions energy: -236.249
where: short stacking energy: -100.029
Base-Backbone interact. energy: -0.627
local terms energy: -119.949857
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -27.183
Dist. restrs. and SS energy: 8.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -321.567795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.567795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.942504 (E_RNA)
where:
Base-Base interactions energy: -228.488
where: short stacking energy: -88.250
Base-Backbone interact. energy: -0.410
local terms energy: -101.833667
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -21.237
flat angles P-C4'-P energy: -8.260
tors. eta vs tors. theta energy: -20.536
Dist. restrs. and SS energy: 6.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -457.057364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.057364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.854873 (E_RNA)
where:
Base-Base interactions energy: -325.389
where: short stacking energy: -126.537
Base-Backbone interact. energy: -0.007
local terms energy: -133.809792
where:
bonds (distance) C4'-P energy: -22.363
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -26.980
flat angles P-C4'-P energy: -22.759
tors. eta vs tors. theta energy: -31.229
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -455.323338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.323338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.420703 (E_RNA)
where:
Base-Base interactions energy: -313.572
where: short stacking energy: -124.153
Base-Backbone interact. energy: -0.452
local terms energy: -142.091990
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -33.955
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -404.418597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.418597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.246955 (E_RNA)
where:
Base-Base interactions energy: -290.719
where: short stacking energy: -128.312
Base-Backbone interact. energy: -0.116
local terms energy: -122.411419
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -15.408
tors. eta vs tors. theta energy: -30.138
Dist. restrs. and SS energy: 8.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -383.329339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.329339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.194811 (E_RNA)
where:
Base-Base interactions energy: -265.828
where: short stacking energy: -111.944
Base-Backbone interact. energy: -0.850
local terms energy: -123.517035
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -25.180
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -29.059
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. 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: 1.157143
Total energy: -358.356368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.356368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.259813 (E_RNA)
where:
Base-Base interactions energy: -239.749
where: short stacking energy: -103.499
Base-Backbone interact. energy: -0.701
local terms energy: -125.810202
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -34.171
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -19.209
Dist. restrs. and SS energy: 7.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -358.886277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.886277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.292427 (E_RNA)
where:
Base-Base interactions energy: -257.785
where: short stacking energy: -96.876
Base-Backbone interact. energy: -1.924
local terms energy: -105.583459
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -22.779
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -15.715
tors. eta vs tors. theta energy: -24.207
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -328.430042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.869187 (E_RNA)
where:
Base-Base interactions energy: -230.590
where: short stacking energy: -88.008
Base-Backbone interact. energy: 0.178
local terms energy: -103.500709
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -27.703
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -15.594
tors. eta vs tors. theta energy: -17.502
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -298.064947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.064947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.951573 (E_RNA)
where:
Base-Base interactions energy: -197.058
where: short stacking energy: -79.333
Base-Backbone interact. energy: 0.205
local terms energy: -107.098625
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -18.468
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -17.799
Dist. restrs. and SS energy: 5.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -448.212271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.212271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.912364 (E_RNA)
where:
Base-Base interactions energy: -319.337
where: short stacking energy: -121.195
Base-Backbone interact. energy: -1.262
local terms energy: -131.312654
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -18.984
tors. eta vs tors. theta energy: -28.987
Dist. restrs. and SS energy: 3.700 (S_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: 71
Temperature: 0.964286
Total energy: -455.530639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.530639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.681680 (E_RNA)
where:
Base-Base interactions energy: -320.926
where: short stacking energy: -126.712
Base-Backbone interact. energy: -0.019
local terms energy: -134.736254
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -28.442
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -414.563384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.563384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.545376 (E_RNA)
where:
Base-Base interactions energy: -288.965
where: short stacking energy: -122.670
Base-Backbone interact. energy: -0.505
local terms energy: -134.075681
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -24.179
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -30.822
Dist. restrs. and SS energy: 8.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -404.034809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.034809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.744345 (E_RNA)
where:
Base-Base interactions energy: -278.478
where: short stacking energy: -114.992
Base-Backbone interact. energy: -1.071
local terms energy: -126.195987
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -18.450
tors. eta vs tors. theta energy: -24.932
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -348.827588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.827588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.186601 (E_RNA)
where:
Base-Base interactions energy: -257.654
where: short stacking energy: -108.456
Base-Backbone interact. energy: 0.281
local terms energy: -95.813151
where:
bonds (distance) C4'-P energy: -13.244
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -16.596
tors. eta vs tors. theta energy: -24.458
Dist. restrs. and SS energy: 4.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -352.438971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.438971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.932947 (E_RNA)
where:
Base-Base interactions energy: -248.658
where: short stacking energy: -100.781
Base-Backbone interact. energy: 1.460
local terms energy: -110.734754
where:
bonds (distance) C4'-P energy: -33.114
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -6.313
tors. eta vs tors. theta energy: -21.019
Dist. restrs. and SS energy: 5.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -342.411799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.411799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.231346 (E_RNA)
where:
Base-Base interactions energy: -246.881
where: short stacking energy: -99.608
Base-Backbone interact. energy: -0.881
local terms energy: -100.600934
where:
bonds (distance) C4'-P energy: -22.085
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -15.895
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -24.009
Dist. restrs. and SS energy: 5.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -295.257560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.257560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.897897 (E_RNA)
where:
Base-Base interactions energy: -199.138
where: short stacking energy: -79.138
Base-Backbone interact. energy: 0.360
local terms energy: -107.118965
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -25.070
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -18.351
Dist. restrs. and SS energy: 10.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -457.119176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.119176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.353020 (E_RNA)
where:
Base-Base interactions energy: -332.067
where: short stacking energy: -135.478
Base-Backbone interact. energy: -0.180
local terms energy: -125.106280
where:
bonds (distance) C4'-P energy: -15.333
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -25.744
flat angles P-C4'-P energy: -18.606
tors. eta vs tors. theta energy: -32.241
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -437.540885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.540885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.517579 (E_RNA)
where:
Base-Base interactions energy: -327.850
where: short stacking energy: -126.518
Base-Backbone interact. energy: -1.564
local terms energy: -111.103449
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -20.433
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -13.610
tors. eta vs tors. theta energy: -22.742
Dist. restrs. and SS energy: 2.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -398.505076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.505076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.893215 (E_RNA)
where:
Base-Base interactions energy: -286.030
where: short stacking energy: -109.681
Base-Backbone interact. energy: 4.066
local terms energy: -118.929689
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -18.773
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -430.899658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.899658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.214777 (E_RNA)
where:
Base-Base interactions energy: -303.544
where: short stacking energy: -127.767
Base-Backbone interact. energy: -0.103
local terms energy: -134.567930
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -30.380
Dist. restrs. and SS energy: 7.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -375.915516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.915516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.588353 (E_RNA)
where:
Base-Base interactions energy: -251.978
where: short stacking energy: -95.307
Base-Backbone interact. energy: -0.922
local terms energy: -125.687974
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -27.267
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -22.521
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -319.040809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.040809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.592803 (E_RNA)
where:
Base-Base interactions energy: -206.281
where: short stacking energy: -83.557
Base-Backbone interact. energy: -1.219
local terms energy: -125.092849
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -24.976
Dist. restrs. and SS energy: 13.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -324.390091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.390091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.886527 (E_RNA)
where:
Base-Base interactions energy: -218.030
where: short stacking energy: -87.699
Base-Backbone interact. energy: 0.294
local terms energy: -114.149969
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -22.834
flat angles C4'-P-C4' energy: -23.890
flat angles P-C4'-P energy: -15.293
tors. eta vs tors. theta energy: -22.577
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -285.412353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.412353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.746768 (E_RNA)
where:
Base-Base interactions energy: -196.604
where: short stacking energy: -76.740
Base-Backbone interact. energy: -0.543
local terms energy: -99.599417
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -23.867
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -19.705
Dist. restrs. and SS energy: 11.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -468.470086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.470086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.583583 (E_RNA)
where:
Base-Base interactions energy: -319.832
where: short stacking energy: -130.586
Base-Backbone interact. energy: -0.677
local terms energy: -148.075176
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -31.215
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -438.855562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.855562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.692557 (E_RNA)
where:
Base-Base interactions energy: -308.666
where: short stacking energy: -122.414
Base-Backbone interact. energy: -2.168
local terms energy: -129.858573
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -23.524
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -27.003
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -418.464327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.464327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.288823 (E_RNA)
where:
Base-Base interactions energy: -298.535
where: short stacking energy: -114.973
Base-Backbone interact. energy: 0.470
local terms energy: -122.223931
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -17.775
tors. eta vs tors. theta energy: -25.105
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -423.224811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.224811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.613819 (E_RNA)
where:
Base-Base interactions energy: -297.177
where: short stacking energy: -130.968
Base-Backbone interact. energy: -0.195
local terms energy: -132.241374
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -23.966
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -32.851
Dist. restrs. and SS energy: 6.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -382.359272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.359272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.252531 (E_RNA)
where:
Base-Base interactions energy: -264.120
where: short stacking energy: -116.172
Base-Backbone interact. energy: -1.512
local terms energy: -123.620490
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -23.305
Dist. restrs. and SS energy: 6.893 (S_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: 1.221429
Total energy: -328.672633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.672633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.791045 (E_RNA)
where:
Base-Base interactions energy: -237.517
where: short stacking energy: -109.619
Base-Backbone interact. energy: 1.167
local terms energy: -105.413990
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -22.402
flat angles P-C4'-P energy: -7.427
tors. eta vs tors. theta energy: -24.900
Dist. restrs. and SS energy: 11.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -300.637808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.637808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.401054 (E_RNA)
where:
Base-Base interactions energy: -201.588
where: short stacking energy: -97.428
Base-Backbone interact. energy: 0.613
local terms energy: -112.426670
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -19.583
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -22.760
Dist. restrs. and SS energy: 12.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -278.566278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.566278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.034166 (E_RNA)
where:
Base-Base interactions energy: -191.949
where: short stacking energy: -82.600
Base-Backbone interact. energy: -0.704
local terms energy: -95.381100
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -21.272
flat angles P-C4'-P energy: -1.991
tors. eta vs tors. theta energy: -19.466
Dist. restrs. and SS energy: 9.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -461.269587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.269587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.928340 (E_RNA)
where:
Base-Base interactions energy: -328.821
where: short stacking energy: -124.612
Base-Backbone interact. energy: 2.536
local terms energy: -136.643396
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -28.177
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -441.254768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.254768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.464666 (E_RNA)
where:
Base-Base interactions energy: -307.168
where: short stacking energy: -128.583
Base-Backbone interact. energy: 1.410
local terms energy: -135.707204
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -30.826
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -439.092921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.092921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.573937 (E_RNA)
where:
Base-Base interactions energy: -312.698
where: short stacking energy: -144.240
Base-Backbone interact. energy: 0.034
local terms energy: -133.910337
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -23.507
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -36.828
Dist. restrs. and SS energy: 7.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -396.517397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.517397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.725344 (E_RNA)
where:
Base-Base interactions energy: -279.655
where: short stacking energy: -109.333
Base-Backbone interact. energy: 0.202
local terms energy: -120.271839
where:
bonds (distance) C4'-P energy: -18.958
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -23.984
Dist. restrs. and SS energy: 3.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -372.669984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.669984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.994908 (E_RNA)
where:
Base-Base interactions energy: -273.011
where: short stacking energy: -100.390
Base-Backbone interact. energy: -1.507
local terms energy: -106.477370
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -25.040
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -22.355
Dist. restrs. and SS energy: 8.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -299.226535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.226535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.684596 (E_RNA)
where:
Base-Base interactions energy: -216.771
where: short stacking energy: -83.259
Base-Backbone interact. energy: 1.122
local terms energy: -98.406562
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -16.374
Dist. restrs. and SS energy: 10.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.371 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -313.418567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.418567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.640117 (E_RNA)
where:
Base-Base interactions energy: -219.734
where: short stacking energy: -72.704
Base-Backbone interact. energy: -0.550
local terms energy: -96.355956
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -18.669
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -248.128375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.128375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.277863 (E_RNA)
where:
Base-Base interactions energy: -179.083
where: short stacking energy: -73.845
Base-Backbone interact. energy: -0.407
local terms energy: -80.788562
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -22.030
flat angles C4'-P-C4' energy: -7.811
flat angles P-C4'-P energy: -15.673
tors. eta vs tors. theta energy: -6.936
Dist. restrs. and SS energy: 12.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -467.707904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.707904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.271590 (E_RNA)
where:
Base-Base interactions energy: -332.789
where: short stacking energy: -129.441
Base-Backbone interact. energy: -1.330
local terms energy: -135.153299
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -28.581
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -441.763019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.763019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.340661 (E_RNA)
where:
Base-Base interactions energy: -312.171
where: short stacking energy: -121.166
Base-Backbone interact. energy: -0.441
local terms energy: -129.728690
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -26.689
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -26.988
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -432.581625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.581625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.504694 (E_RNA)
where:
Base-Base interactions energy: -301.269
where: short stacking energy: -132.528
Base-Backbone interact. energy: 1.116
local terms energy: -139.350877
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -34.040
Dist. restrs. and SS energy: 6.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -397.445771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.445771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.154698 (E_RNA)
where:
Base-Base interactions energy: -282.782
where: short stacking energy: -97.794
Base-Backbone interact. energy: -1.998
local terms energy: -117.375128
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -18.189
Dist. restrs. and SS energy: 4.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -382.521433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.521433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.601870 (E_RNA)
where:
Base-Base interactions energy: -274.056
where: short stacking energy: -100.372
Base-Backbone interact. energy: -1.377
local terms energy: -108.169322
where:
bonds (distance) C4'-P energy: -21.399
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -24.106
flat angles P-C4'-P energy: -13.447
tors. eta vs tors. theta energy: -16.606
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -327.445398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.445398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.359508 (E_RNA)
where:
Base-Base interactions energy: -240.399
where: short stacking energy: -97.282
Base-Backbone interact. energy: 2.022
local terms energy: -99.983242
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -6.467
tors. eta vs tors. theta energy: -14.873
Dist. restrs. and SS energy: 10.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -308.998104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.998104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.340416 (E_RNA)
where:
Base-Base interactions energy: -210.074
where: short stacking energy: -83.581
Base-Backbone interact. energy: -0.890
local terms energy: -105.917784
where:
bonds (distance) C4'-P energy: -24.680
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -15.703
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -19.793
Dist. restrs. and SS energy: 7.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -265.707076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.707076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.492267 (E_RNA)
where:
Base-Base interactions energy: -189.747
where: short stacking energy: -69.849
Base-Backbone interact. energy: -0.127
local terms energy: -84.618248
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -0.505
tors. eta vs tors. theta energy: -10.054
Dist. restrs. and SS energy: 8.785 (S_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: 76
Temperature: 0.900000
Total energy: -451.807922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.807922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.129315 (E_RNA)
where:
Base-Base interactions energy: -320.034
where: short stacking energy: -123.308
Base-Backbone interact. energy: -0.578
local terms energy: -132.111535
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -24.274
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -27.535
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -470.833370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.833370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.573375 (E_RNA)
where:
Base-Base interactions energy: -339.919
where: short stacking energy: -137.686
Base-Backbone interact. energy: -0.734
local terms energy: -131.919704
where:
bonds (distance) C4'-P energy: -30.823
bonds (distance) P-C4' energy: -22.698
flat angles C4'-P-C4' energy: -24.417
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -30.214
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -417.448691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.027432 (E_RNA)
where:
Base-Base interactions energy: -303.063
where: short stacking energy: -121.138
Base-Backbone interact. energy: 0.584
local terms energy: -123.548589
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -26.513
flat angles P-C4'-P energy: -11.136
tors. eta vs tors. theta energy: -30.560
Dist. restrs. and SS energy: 8.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -397.809532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.809532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.490139 (E_RNA)
where:
Base-Base interactions energy: -280.855
where: short stacking energy: -108.334
Base-Backbone interact. energy: 0.431
local terms energy: -118.066974
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -19.044
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -23.736
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -393.623195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.623195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.402499 (E_RNA)
where:
Base-Base interactions energy: -289.464
where: short stacking energy: -116.276
Base-Backbone interact. energy: -1.109
local terms energy: -103.829738
where:
bonds (distance) C4'-P energy: -14.986
bonds (distance) P-C4' energy: -17.270
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -20.228
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -330.082900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.082900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.448352 (E_RNA)
where:
Base-Base interactions energy: -230.509
where: short stacking energy: -90.667
Base-Backbone interact. energy: -0.827
local terms energy: -105.112867
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -22.536
flat angles C4'-P-C4' energy: -22.987
flat angles P-C4'-P energy: -14.442
tors. eta vs tors. theta energy: -17.534
Dist. restrs. and SS energy: 6.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -284.198910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.198910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.517892 (E_RNA)
where:
Base-Base interactions energy: -204.870
where: short stacking energy: -90.508
Base-Backbone interact. energy: -0.081
local terms energy: -91.812183
where:
bonds (distance) C4'-P energy: -31.852
bonds (distance) P-C4' energy: -21.287
flat angles C4'-P-C4' energy: -15.217
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -14.202
Dist. restrs. and SS energy: 12.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -283.910687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.910687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.245687 (E_RNA)
where:
Base-Base interactions energy: -198.743
where: short stacking energy: -76.520
Base-Backbone interact. energy: -1.254
local terms energy: -96.915407
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -22.269
flat angles C4'-P-C4' energy: -22.432
flat angles P-C4'-P energy: -14.672
tors. eta vs tors. theta energy: -14.902
Dist. restrs. and SS energy: 11.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -465.364240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.364240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.524736 (E_RNA)
where:
Base-Base interactions energy: -329.897
where: short stacking energy: -133.707
Base-Backbone interact. energy: 1.733
local terms energy: -137.360535
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -32.530
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -429.977017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.977017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.389694 (E_RNA)
where:
Base-Base interactions energy: -302.710
where: short stacking energy: -130.982
Base-Backbone interact. energy: -0.884
local terms energy: -136.795247
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -35.362
Dist. restrs. and SS energy: 10.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -447.998917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.998917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.749131 (E_RNA)
where:
Base-Base interactions energy: -310.369
where: short stacking energy: -119.306
Base-Backbone interact. energy: -1.010
local terms energy: -139.370597
where:
bonds (distance) C4'-P energy: -30.675
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -27.056
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -387.320340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.463948 (E_RNA)
where:
Base-Base interactions energy: -264.895
where: short stacking energy: -97.916
Base-Backbone interact. energy: 0.669
local terms energy: -124.238805
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -31.514
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -17.317
Dist. restrs. and SS energy: 1.144 (S_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: 77
Temperature: 1.157143
Total energy: -377.731342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.731342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.367452 (E_RNA)
where:
Base-Base interactions energy: -263.359
where: short stacking energy: -105.585
Base-Backbone interact. energy: -1.713
local terms energy: -117.295871
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -23.291
flat angles P-C4'-P energy: -16.678
tors. eta vs tors. theta energy: -26.651
Dist. restrs. and SS energy: 4.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -328.837605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.837605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.353379 (E_RNA)
where:
Base-Base interactions energy: -224.924
where: short stacking energy: -90.014
Base-Backbone interact. energy: 2.614
local terms energy: -116.042803
where:
bonds (distance) C4'-P energy: -19.187
bonds (distance) P-C4' energy: -24.098
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -24.219
Dist. restrs. and SS energy: 9.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -279.679404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.024919 (E_RNA)
where:
Base-Base interactions energy: -192.305
where: short stacking energy: -78.223
Base-Backbone interact. energy: 1.364
local terms energy: -104.083284
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -15.982
tors. eta vs tors. theta energy: -22.521
Dist. restrs. and SS energy: 15.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -307.323150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.323150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.545727 (E_RNA)
where:
Base-Base interactions energy: -219.852
where: short stacking energy: -84.356
Base-Backbone interact. energy: 1.163
local terms energy: -95.110812
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -14.963
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 6.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -463.456984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.456984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.579762 (E_RNA)
where:
Base-Base interactions energy: -322.071
where: short stacking energy: -130.920
Base-Backbone interact. energy: -0.216
local terms energy: -141.940729
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -32.256
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -429.291595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.291595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.150699 (E_RNA)
where:
Base-Base interactions energy: -296.205
where: short stacking energy: -112.315
Base-Backbone interact. energy: -0.349
local terms energy: -137.596409
where:
bonds (distance) C4'-P energy: -35.320
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -28.342
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -28.224
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -445.568363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.568363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.003232 (E_RNA)
where:
Base-Base interactions energy: -316.066
where: short stacking energy: -121.666
Base-Backbone interact. energy: -1.370
local terms energy: -129.567364
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -28.260
flat angles P-C4'-P energy: -14.718
tors. eta vs tors. theta energy: -25.650
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -415.214132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.214132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.268425 (E_RNA)
where:
Base-Base interactions energy: -281.690
where: short stacking energy: -115.094
Base-Backbone interact. energy: -1.062
local terms energy: -133.516480
where:
bonds (distance) C4'-P energy: -27.132
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -29.124
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -371.490414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.490414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.778905 (E_RNA)
where:
Base-Base interactions energy: -256.632
where: short stacking energy: -97.859
Base-Backbone interact. energy: -2.180
local terms energy: -114.966899
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -21.572
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -358.914990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.914990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.962103 (E_RNA)
where:
Base-Base interactions energy: -241.335
where: short stacking energy: -98.900
Base-Backbone interact. energy: -0.478
local terms energy: -127.148964
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -29.954
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -14.914
tors. eta vs tors. theta energy: -28.503
Dist. restrs. and SS energy: 10.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -298.686657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.686657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.284207 (E_RNA)
where:
Base-Base interactions energy: -224.673
where: short stacking energy: -87.174
Base-Backbone interact. energy: -1.185
local terms energy: -85.497577
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -15.271
Dist. restrs. and SS energy: 10.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -270.384543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.384543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.509385 (E_RNA)
where:
Base-Base interactions energy: -183.070
where: short stacking energy: -72.412
Base-Backbone interact. energy: -0.835
local terms energy: -96.604383
where:
bonds (distance) C4'-P energy: -18.818
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -14.366
Dist. restrs. and SS energy: 10.125 (S_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: 79
Temperature: 0.900000
Total energy: -455.658576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.658576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.878669 (E_RNA)
where:
Base-Base interactions energy: -319.633
where: short stacking energy: -126.972
Base-Backbone interact. energy: 0.039
local terms energy: -136.432036
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -26.701
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -453.152367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.152367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.093740 (E_RNA)
where:
Base-Base interactions energy: -319.061
where: short stacking energy: -124.502
Base-Backbone interact. energy: -0.808
local terms energy: -135.224550
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -24.696
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -428.989852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.989852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.036389 (E_RNA)
where:
Base-Base interactions energy: -307.763
where: short stacking energy: -123.897
Base-Backbone interact. energy: -0.125
local terms energy: -127.148752
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -14.009
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -35.991
Dist. restrs. and SS energy: 6.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -393.413593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.413593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.661591 (E_RNA)
where:
Base-Base interactions energy: -268.966
where: short stacking energy: -107.558
Base-Backbone interact. energy: -1.644
local terms energy: -126.051828
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -32.645
flat angles C4'-P-C4' energy: -24.848
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -21.876
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -385.622676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.622676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.411130 (E_RNA)
where:
Base-Base interactions energy: -278.224
where: short stacking energy: -101.181
Base-Backbone interact. energy: 1.498
local terms energy: -109.685288
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -18.799
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -338.395435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.395435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.295101 (E_RNA)
where:
Base-Base interactions energy: -238.338
where: short stacking energy: -98.518
Base-Backbone interact. energy: -0.715
local terms energy: -104.242048
where:
bonds (distance) C4'-P energy: -16.925
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -24.008
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -18.580
Dist. restrs. and SS energy: 4.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -287.441517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.441517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.190267 (E_RNA)
where:
Base-Base interactions energy: -203.557
where: short stacking energy: -82.098
Base-Backbone interact. energy: -1.751
local terms energy: -96.437670
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -21.436
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -11.703
Dist. restrs. and SS energy: 13.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -273.119701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.119701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.972343 (E_RNA)
where:
Base-Base interactions energy: -190.043
where: short stacking energy: -79.553
Base-Backbone interact. energy: -0.601
local terms energy: -91.329115
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -22.139
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -16.161
Dist. restrs. and SS energy: 8.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -444.589429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.589429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.765048 (E_RNA)
where:
Base-Base interactions energy: -309.426
where: short stacking energy: -120.375
Base-Backbone interact. energy: -0.602
local terms energy: -136.736725
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -34.834
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -21.872
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -444.099493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.099493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.419478 (E_RNA)
where:
Base-Base interactions energy: -310.836
where: short stacking energy: -128.036
Base-Backbone interact. energy: -0.256
local terms energy: -133.327329
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -22.348
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -386.436300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.436300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.560802 (E_RNA)
where:
Base-Base interactions energy: -264.515
where: short stacking energy: -105.387
Base-Backbone interact. energy: -2.653
local terms energy: -123.392435
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -31.884
flat angles C4'-P-C4' energy: -25.111
flat angles P-C4'-P energy: -18.306
tors. eta vs tors. theta energy: -19.492
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -407.178706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.178706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.987188 (E_RNA)
where:
Base-Base interactions energy: -281.021
where: short stacking energy: -101.568
Base-Backbone interact. energy: -0.446
local terms energy: -132.520156
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -30.193
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -23.778
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -378.078801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.078801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.788582 (E_RNA)
where:
Base-Base interactions energy: -259.450
where: short stacking energy: -94.125
Base-Backbone interact. energy: -1.482
local terms energy: -117.856540
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -23.725
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -19.542
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -324.691816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.016519 (E_RNA)
where:
Base-Base interactions energy: -226.304
where: short stacking energy: -83.975
Base-Backbone interact. energy: 1.259
local terms energy: -106.971968
where:
bonds (distance) C4'-P energy: -19.353
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -21.992
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -12.123
Dist. restrs. and SS energy: 7.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -294.670223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.670223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.021352 (E_RNA)
where:
Base-Base interactions energy: -209.735
where: short stacking energy: -82.040
Base-Backbone interact. energy: -0.473
local terms energy: -93.813349
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -24.779
flat angles C4'-P-C4' energy: -15.247
flat angles P-C4'-P energy: -9.489
tors. eta vs tors. theta energy: -16.227
Dist. restrs. and SS energy: 9.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -303.734211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.388345 (E_RNA)
where:
Base-Base interactions energy: -223.457
where: short stacking energy: -94.798
Base-Backbone interact. energy: 0.218
local terms energy: -92.796042
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -22.279
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -15.018
Dist. restrs. and SS energy: 11.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -445.310639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.310639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.241175 (E_RNA)
where:
Base-Base interactions energy: -302.452
where: short stacking energy: -122.475
Base-Backbone interact. energy: -0.781
local terms energy: -144.077814
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -30.143
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -442.867217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.867217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.111718 (E_RNA)
where:
Base-Base interactions energy: -317.589
where: short stacking energy: -125.172
Base-Backbone interact. energy: -0.425
local terms energy: -125.097456
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -24.888
flat angles P-C4'-P energy: -16.069
tors. eta vs tors. theta energy: -22.891
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -384.499480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.499480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.783400 (E_RNA)
where:
Base-Base interactions energy: -282.319
where: short stacking energy: -104.216
Base-Backbone interact. energy: -0.755
local terms energy: -104.709309
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -22.319
flat angles C4'-P-C4' energy: -20.553
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -15.609
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -390.116263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.116263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.874569 (E_RNA)
where:
Base-Base interactions energy: -272.549
where: short stacking energy: -102.975
Base-Backbone interact. energy: -1.626
local terms energy: -117.699919
where:
bonds (distance) C4'-P energy: -18.704
bonds (distance) P-C4' energy: -34.429
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -22.859
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -389.566758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.378443 (E_RNA)
where:
Base-Base interactions energy: -284.313
where: short stacking energy: -114.907
Base-Backbone interact. energy: 0.325
local terms energy: -115.390919
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -21.599
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -25.095
Dist. restrs. and SS energy: 9.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -305.734751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.734751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.462925 (E_RNA)
where:
Base-Base interactions energy: -220.449
where: short stacking energy: -90.571
Base-Backbone interact. energy: -0.691
local terms energy: -94.322036
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -19.537
flat angles P-C4'-P energy: -11.854
tors. eta vs tors. theta energy: -15.715
Dist. restrs. and SS energy: 9.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -317.246788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.246788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.640256 (E_RNA)
where:
Base-Base interactions energy: -219.913
where: short stacking energy: -88.702
Base-Backbone interact. energy: -0.874
local terms energy: -105.852671
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -16.601
Dist. restrs. and SS energy: 9.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -271.111850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.111850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.676835 (E_RNA)
where:
Base-Base interactions energy: -196.052
where: short stacking energy: -84.568
Base-Backbone interact. energy: -0.852
local terms energy: -95.773249
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -24.689
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -11.448
tors. eta vs tors. theta energy: -16.447
Dist. restrs. and SS energy: 21.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -455.856784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.856784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.335615 (E_RNA)
where:
Base-Base interactions energy: -315.721
where: short stacking energy: -129.146
Base-Backbone interact. energy: -0.062
local terms energy: -140.552729
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -33.297
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -27.743
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -445.437675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.437675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.253068 (E_RNA)
where:
Base-Base interactions energy: -308.338
where: short stacking energy: -122.332
Base-Backbone interact. energy: -1.035
local terms energy: -139.100028
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -28.699
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -399.247258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.630780 (E_RNA)
where:
Base-Base interactions energy: -285.470
where: short stacking energy: -106.596
Base-Backbone interact. energy: -0.606
local terms energy: -114.554889
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -9.877
tors. eta vs tors. theta energy: -23.767
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -388.568856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.568856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.350854 (E_RNA)
where:
Base-Base interactions energy: -276.090
where: short stacking energy: -103.073
Base-Backbone interact. energy: -2.568
local terms energy: -114.692967
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -25.390
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -18.007
Dist. restrs. and SS energy: 4.782 (S_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: 82
Temperature: 1.157143
Total energy: -390.686769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.686769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.531209 (E_RNA)
where:
Base-Base interactions energy: -279.059
where: short stacking energy: -121.629
Base-Backbone interact. energy: 1.483
local terms energy: -125.955007
where:
bonds (distance) C4'-P energy: -22.113
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -32.765
Dist. restrs. and SS energy: 12.844 (S_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: 82
Temperature: 1.221429
Total energy: -323.446665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.446665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.710879 (E_RNA)
where:
Base-Base interactions energy: -215.668
where: short stacking energy: -91.777
Base-Backbone interact. energy: -1.246
local terms energy: -115.797003
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -22.639
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -19.888
Dist. restrs. and SS energy: 9.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -304.681998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.681998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.442763 (E_RNA)
where:
Base-Base interactions energy: -227.102
where: short stacking energy: -92.605
Base-Backbone interact. energy: -0.421
local terms energy: -84.919845
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -9.046
tors. eta vs tors. theta energy: -18.343
Dist. restrs. and SS energy: 7.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -261.168234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.168234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.513998 (E_RNA)
where:
Base-Base interactions energy: -183.939
where: short stacking energy: -74.318
Base-Backbone interact. energy: -0.115
local terms energy: -91.460475
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -23.883
flat angles P-C4'-P energy: -10.356
tors. eta vs tors. theta energy: -16.854
Dist. restrs. and SS energy: 14.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -445.360240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.360240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.661141 (E_RNA)
where:
Base-Base interactions energy: -317.045
where: short stacking energy: -129.796
Base-Backbone interact. energy: 0.379
local terms energy: -129.431710
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -25.794
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -443.827836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.827836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.512301 (E_RNA)
where:
Base-Base interactions energy: -306.758
where: short stacking energy: -124.333
Base-Backbone interact. energy: -2.138
local terms energy: -136.822941
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -29.460
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -397.441379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.441379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.917568 (E_RNA)
where:
Base-Base interactions energy: -286.259
where: short stacking energy: -106.949
Base-Backbone interact. energy: 5.572
local terms energy: -117.230487
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -24.401
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -22.405
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -413.949573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.531064 (E_RNA)
where:
Base-Base interactions energy: -289.557
where: short stacking energy: -121.865
Base-Backbone interact. energy: -0.698
local terms energy: -132.276071
where:
bonds (distance) C4'-P energy: -23.149
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -26.208
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -33.625
Dist. restrs. and SS energy: 8.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -378.645294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.645294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.642625 (E_RNA)
where:
Base-Base interactions energy: -270.447
where: short stacking energy: -94.454
Base-Backbone interact. energy: -1.750
local terms energy: -110.445646
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -13.695
tors. eta vs tors. theta energy: -17.963
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -319.322774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.322774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.867300 (E_RNA)
where:
Base-Base interactions energy: -210.876
where: short stacking energy: -87.346
Base-Backbone interact. energy: 1.432
local terms energy: -119.680990
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -21.917
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -23.925
Dist. restrs. and SS energy: 9.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -318.017060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.017060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.135627 (E_RNA)
where:
Base-Base interactions energy: -228.239
where: short stacking energy: -79.248
Base-Backbone interact. energy: -1.185
local terms energy: -92.712242
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -21.723
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -10.120
Dist. restrs. and SS energy: 4.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -263.548992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.548992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.319682 (E_RNA)
where:
Base-Base interactions energy: -178.266
where: short stacking energy: -87.267
Base-Backbone interact. energy: -0.728
local terms energy: -102.326283
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -14.942
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -19.380
Dist. restrs. and SS energy: 17.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -442.825792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.825792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.265917 (E_RNA)
where:
Base-Base interactions energy: -322.655
where: short stacking energy: -137.488
Base-Backbone interact. energy: -0.166
local terms energy: -120.444568
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -14.772
tors. eta vs tors. theta energy: -28.017
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -440.687857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.687857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.675749 (E_RNA)
where:
Base-Base interactions energy: -318.320
where: short stacking energy: -120.345
Base-Backbone interact. energy: 0.359
local terms energy: -124.714703
where:
bonds (distance) C4'-P energy: -22.430
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -30.328
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -421.153448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.153448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.462299 (E_RNA)
where:
Base-Base interactions energy: -293.372
where: short stacking energy: -126.172
Base-Backbone interact. energy: -0.669
local terms energy: -140.038601
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -38.470
Dist. restrs. and SS energy: 12.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -408.740303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.048859 (E_RNA)
where:
Base-Base interactions energy: -289.884
where: short stacking energy: -109.513
Base-Backbone interact. energy: -0.727
local terms energy: -121.437901
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -25.715
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -354.669194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.669194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.043965 (E_RNA)
where:
Base-Base interactions energy: -244.265
where: short stacking energy: -92.223
Base-Backbone interact. energy: -1.568
local terms energy: -112.211551
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -21.310
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -21.590
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -325.703966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.703966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.611684 (E_RNA)
where:
Base-Base interactions energy: -222.533
where: short stacking energy: -92.702
Base-Backbone interact. energy: -1.211
local terms energy: -109.867585
where:
bonds (distance) C4'-P energy: -28.244
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -18.702
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -17.106
Dist. restrs. and SS energy: 7.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -307.299974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.297847 (E_RNA)
where:
Base-Base interactions energy: -215.912
where: short stacking energy: -93.166
Base-Backbone interact. energy: 5.762
local terms energy: -105.148350
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -15.890
flat angles C4'-P-C4' energy: -23.127
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -22.555
Dist. restrs. and SS energy: 7.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -262.232609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.232609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.739617 (E_RNA)
where:
Base-Base interactions energy: -187.783
where: short stacking energy: -75.189
Base-Backbone interact. energy: 0.168
local terms energy: -88.124475
where:
bonds (distance) C4'-P energy: -18.902
bonds (distance) P-C4' energy: -21.160
flat angles C4'-P-C4' energy: -22.708
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -11.715
Dist. restrs. and SS energy: 13.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -450.715760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.715760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.217182 (E_RNA)
where:
Base-Base interactions energy: -322.845
where: short stacking energy: -132.947
Base-Backbone interact. energy: -1.371
local terms energy: -127.705692
where:
bonds (distance) C4'-P energy: -26.038
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -30.726
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -443.891080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.891080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.640410 (E_RNA)
where:
Base-Base interactions energy: -308.875
where: short stacking energy: -134.722
Base-Backbone interact. energy: -0.189
local terms energy: -144.576715
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -33.352
Dist. restrs. and SS energy: 9.749 (S_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: 85
Temperature: 1.028571
Total energy: -436.720940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.720940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.796105 (E_RNA)
where:
Base-Base interactions energy: -307.986
where: short stacking energy: -116.455
Base-Backbone interact. energy: -0.863
local terms energy: -129.947563
where:
bonds (distance) C4'-P energy: -28.456
bonds (distance) P-C4' energy: -24.519
flat angles C4'-P-C4' energy: -26.467
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -29.609
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -413.989756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.989756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.665698 (E_RNA)
where:
Base-Base interactions energy: -290.739
where: short stacking energy: -116.107
Base-Backbone interact. energy: -3.953
local terms energy: -120.973320
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -20.557
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -23.865
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -349.048218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.048218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.843916 (E_RNA)
where:
Base-Base interactions energy: -243.793
where: short stacking energy: -88.389
Base-Backbone interact. energy: -1.543
local terms energy: -106.507417
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -15.541
tors. eta vs tors. theta energy: -16.958
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -356.485203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.485203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.615966 (E_RNA)
where:
Base-Base interactions energy: -256.718
where: short stacking energy: -113.543
Base-Backbone interact. energy: -1.220
local terms energy: -104.677879
where:
bonds (distance) C4'-P energy: -12.251
bonds (distance) P-C4' energy: -22.610
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -30.845
Dist. restrs. and SS energy: 6.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -301.819858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.819858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.545894 (E_RNA)
where:
Base-Base interactions energy: -224.170
where: short stacking energy: -88.976
Base-Backbone interact. energy: -0.101
local terms energy: -89.274719
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -24.282
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -10.272
Dist. restrs. and SS energy: 11.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -281.532883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.532883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.486898 (E_RNA)
where:
Base-Base interactions energy: -196.591
where: short stacking energy: -80.804
Base-Backbone interact. energy: 1.455
local terms energy: -98.351324
where:
bonds (distance) C4'-P energy: -21.339
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -21.449
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -19.995
Dist. restrs. and SS energy: 11.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -471.526064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.526064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.317702 (E_RNA)
where:
Base-Base interactions energy: -320.082
where: short stacking energy: -137.865
Base-Backbone interact. energy: -1.550
local terms energy: -157.685540
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -35.758
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -40.965
Dist. restrs. and SS energy: 7.792 (S_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: 86
Temperature: 0.964286
Total energy: -435.386102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.386102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.557440 (E_RNA)
where:
Base-Base interactions energy: -315.795
where: short stacking energy: -131.284
Base-Backbone interact. energy: -0.511
local terms energy: -121.114699
where:
bonds (distance) C4'-P energy: -14.117
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -30.652
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -424.573281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.573281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.618500 (E_RNA)
where:
Base-Base interactions energy: -298.903
where: short stacking energy: -111.385
Base-Backbone interact. energy: 0.964
local terms energy: -127.679614
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -35.203
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -24.945
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -419.849152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.849152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.500845 (E_RNA)
where:
Base-Base interactions energy: -297.128
where: short stacking energy: -115.635
Base-Backbone interact. energy: -0.922
local terms energy: -124.450197
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -29.785
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -345.925693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.925693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.807824 (E_RNA)
where:
Base-Base interactions energy: -232.868
where: short stacking energy: -108.483
Base-Backbone interact. energy: -0.337
local terms energy: -119.610360
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -21.270
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -21.191
Dist. restrs. and SS energy: 6.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -368.383137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.383137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.109045 (E_RNA)
where:
Base-Base interactions energy: -264.582
where: short stacking energy: -95.375
Base-Backbone interact. energy: -0.615
local terms energy: -105.912526
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -24.432
flat angles P-C4'-P energy: -11.712
tors. eta vs tors. theta energy: -23.572
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -293.222947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.222947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.094809 (E_RNA)
where:
Base-Base interactions energy: -200.548
where: short stacking energy: -80.587
Base-Backbone interact. energy: -1.080
local terms energy: -100.467282
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -22.833
flat angles C4'-P-C4' energy: -27.779
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -14.984
Dist. restrs. and SS energy: 8.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -302.380381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.380381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.734670 (E_RNA)
where:
Base-Base interactions energy: -209.518
where: short stacking energy: -85.850
Base-Backbone interact. energy: -0.773
local terms energy: -97.443178
where:
bonds (distance) C4'-P energy: -22.904
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -16.521
Dist. restrs. and SS energy: 5.354 (S_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: 87
Temperature: 0.900000
Total energy: -493.250250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.250250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.549598 (E_RNA)
where:
Base-Base interactions energy: -344.971
where: short stacking energy: -146.841
Base-Backbone interact. energy: -0.626
local terms energy: -153.952207
where:
bonds (distance) C4'-P energy: -31.055
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -27.391
tors. eta vs tors. theta energy: -40.078
Dist. restrs. and SS energy: 6.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -435.628155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.628155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.819641 (E_RNA)
where:
Base-Base interactions energy: -316.239
where: short stacking energy: -134.720
Base-Backbone interact. energy: -0.076
local terms energy: -121.695281
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -23.438
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -33.838
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -423.498569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.921951 (E_RNA)
where:
Base-Base interactions energy: -296.734
where: short stacking energy: -112.608
Base-Backbone interact. energy: 0.233
local terms energy: -127.420214
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -15.637
tors. eta vs tors. theta energy: -26.051
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -428.244414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.244414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.494314 (E_RNA)
where:
Base-Base interactions energy: -295.066
where: short stacking energy: -112.850
Base-Backbone interact. energy: -0.489
local terms energy: -135.788211
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -351.046976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.046976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.732901 (E_RNA)
where:
Base-Base interactions energy: -236.820
where: short stacking energy: -103.510
Base-Backbone interact. energy: -0.576
local terms energy: -120.336628
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -33.993
flat angles C4'-P-C4' energy: -23.216
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -20.905
Dist. restrs. and SS energy: 6.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -376.829017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.509902 (E_RNA)
where:
Base-Base interactions energy: -259.106
where: short stacking energy: -97.579
Base-Backbone interact. energy: 0.988
local terms energy: -120.392459
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -18.370
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -301.255042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.255042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.672359 (E_RNA)
where:
Base-Base interactions energy: -213.739
where: short stacking energy: -85.937
Base-Backbone interact. energy: -0.755
local terms energy: -94.177751
where:
bonds (distance) C4'-P energy: -21.949
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -15.377
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -17.856
Dist. restrs. and SS energy: 7.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -296.324466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.324466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.535559 (E_RNA)
where:
Base-Base interactions energy: -199.048
where: short stacking energy: -71.908
Base-Backbone interact. energy: 0.274
local terms energy: -105.305763
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -24.044
flat angles C4'-P-C4' energy: -26.431
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -15.889
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -487.478308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.478308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.538088 (E_RNA)
where:
Base-Base interactions energy: -350.630
where: short stacking energy: -140.593
Base-Backbone interact. energy: -0.726
local terms energy: -143.182416
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -41.622
Dist. restrs. and SS energy: 7.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -431.570334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.570334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.783805 (E_RNA)
where:
Base-Base interactions energy: -306.266
where: short stacking energy: -122.223
Base-Backbone interact. energy: -0.105
local terms energy: -128.465012
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -30.620
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -30.376
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -431.628399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.219799 (E_RNA)
where:
Base-Base interactions energy: -311.837
where: short stacking energy: -121.959
Base-Backbone interact. energy: 1.155
local terms energy: -123.537643
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -22.082
flat angles C4'-P-C4' energy: -34.134
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -30.435
Dist. restrs. and SS energy: 2.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -418.575544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.575544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.032041 (E_RNA)
where:
Base-Base interactions energy: -290.844
where: short stacking energy: -111.177
Base-Backbone interact. energy: -1.120
local terms energy: -127.068207
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -22.045
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -374.446166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.446166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.112327 (E_RNA)
where:
Base-Base interactions energy: -273.387
where: short stacking energy: -97.736
Base-Backbone interact. energy: 0.693
local terms energy: -107.419091
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -23.300
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -21.113
Dist. restrs. and SS energy: 5.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -342.849251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.849251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.238816 (E_RNA)
where:
Base-Base interactions energy: -230.791
where: short stacking energy: -104.907
Base-Backbone interact. energy: -0.741
local terms energy: -118.293937
where:
bonds (distance) C4'-P energy: -20.579
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -24.816
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -309.179498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.179498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.516188 (E_RNA)
where:
Base-Base interactions energy: -212.249
where: short stacking energy: -90.344
Base-Backbone interact. energy: -0.385
local terms energy: -103.882380
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -21.593
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -15.006
Dist. restrs. and SS energy: 7.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -295.734327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.734327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.333392 (E_RNA)
where:
Base-Base interactions energy: -216.101
where: short stacking energy: -77.037
Base-Backbone interact. energy: -1.195
local terms energy: -87.304320
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -18.549
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -10.933
Dist. restrs. and SS energy: 8.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -484.216122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.216122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.120137 (E_RNA)
where:
Base-Base interactions energy: -354.168
where: short stacking energy: -140.072
Base-Backbone interact. energy: -0.601
local terms energy: -137.351810
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -25.409
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -37.340
Dist. restrs. and SS energy: 7.904 (S_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: 89
Temperature: 0.964286
Total energy: -449.714218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.714218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.953356 (E_RNA)
where:
Base-Base interactions energy: -321.115
where: short stacking energy: -135.769
Base-Backbone interact. energy: -0.162
local terms energy: -132.725151
where:
bonds (distance) C4'-P energy: -29.474
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -24.022
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -29.758
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.049 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -430.787083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.787083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.076313 (E_RNA)
where:
Base-Base interactions energy: -294.337
where: short stacking energy: -117.118
Base-Backbone interact. energy: -0.362
local terms energy: -139.376636
where:
bonds (distance) C4'-P energy: -28.008
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -21.183
tors. eta vs tors. theta energy: -30.935
Dist. restrs. and SS energy: 3.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -407.082550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.082550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.833126 (E_RNA)
where:
Base-Base interactions energy: -285.826
where: short stacking energy: -111.413
Base-Backbone interact. energy: -0.907
local terms energy: -121.100013
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -24.956
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -26.895
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -394.018803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.018803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.980757 (E_RNA)
where:
Base-Base interactions energy: -272.859
where: short stacking energy: -104.641
Base-Backbone interact. energy: -0.727
local terms energy: -124.394891
where:
bonds (distance) C4'-P energy: -28.720
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -21.399
Dist. restrs. and SS energy: 3.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -346.480988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.480988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.113751 (E_RNA)
where:
Base-Base interactions energy: -236.733
where: short stacking energy: -97.792
Base-Backbone interact. energy: -0.712
local terms energy: -115.602394
where:
bonds (distance) C4'-P energy: -25.504
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -17.694
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -24.515
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -278.065468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.065468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.810488 (E_RNA)
where:
Base-Base interactions energy: -192.121
where: short stacking energy: -87.233
Base-Backbone interact. energy: -0.676
local terms energy: -96.012987
where:
bonds (distance) C4'-P energy: -24.377
bonds (distance) P-C4' energy: -22.233
flat angles C4'-P-C4' energy: -23.131
flat angles P-C4'-P energy: -8.825
tors. eta vs tors. theta energy: -17.446
Dist. restrs. and SS energy: 10.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -302.777449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.777449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.267198 (E_RNA)
where:
Base-Base interactions energy: -214.305
where: short stacking energy: -78.907
Base-Backbone interact. energy: 1.072
local terms energy: -99.854253
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -11.869
Dist. restrs. and SS energy: 8.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -485.451374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.451374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.360616 (E_RNA)
where:
Base-Base interactions energy: -340.047
where: short stacking energy: -140.774
Base-Backbone interact. energy: -0.173
local terms energy: -153.141460
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -38.715
Dist. restrs. and SS energy: 7.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -437.161729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.161729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.310492 (E_RNA)
where:
Base-Base interactions energy: -309.472
where: short stacking energy: -126.066
Base-Backbone interact. energy: -0.191
local terms energy: -127.687318
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -23.682
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -435.585433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.585433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.349271 (E_RNA)
where:
Base-Base interactions energy: -298.406
where: short stacking energy: -115.277
Base-Backbone interact. energy: -1.194
local terms energy: -139.896115
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -28.988
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -406.608841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.608841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.792268 (E_RNA)
where:
Base-Base interactions energy: -287.791
where: short stacking energy: -101.939
Base-Backbone interact. energy: -1.459
local terms energy: -118.541857
where:
bonds (distance) C4'-P energy: -29.475
bonds (distance) P-C4' energy: -31.018
flat angles C4'-P-C4' energy: -18.817
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -22.469
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -380.415069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.415069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.122394 (E_RNA)
where:
Base-Base interactions energy: -273.380
where: short stacking energy: -107.766
Base-Backbone interact. energy: -1.656
local terms energy: -107.086675
where:
bonds (distance) C4'-P energy: -18.434
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -24.998
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -22.193
Dist. restrs. and SS energy: 1.707 (S_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: 90
Temperature: 1.221429
Total energy: -360.498366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.498366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.972127 (E_RNA)
where:
Base-Base interactions energy: -255.831
where: short stacking energy: -116.567
Base-Backbone interact. energy: -0.484
local terms energy: -117.914809
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -10.900
tors. eta vs tors. theta energy: -30.319
Dist. restrs. and SS energy: 10.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -317.483030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.483030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.167962 (E_RNA)
where:
Base-Base interactions energy: -228.304
where: short stacking energy: -87.693
Base-Backbone interact. energy: 0.440
local terms energy: -97.303548
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -24.459
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -16.715
Dist. restrs. and SS energy: 7.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -262.801996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.801996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.659489 (E_RNA)
where:
Base-Base interactions energy: -180.668
where: short stacking energy: -79.701
Base-Backbone interact. energy: -0.623
local terms energy: -97.369062
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -23.901
flat angles P-C4'-P energy: -15.974
tors. eta vs tors. theta energy: -13.155
Dist. restrs. and SS energy: 15.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -484.470509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.470509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.161178 (E_RNA)
where:
Base-Base interactions energy: -342.928
where: short stacking energy: -146.229
Base-Backbone interact. energy: -0.262
local terms energy: -149.971183
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -32.416
flat angles C4'-P-C4' energy: -28.533
flat angles P-C4'-P energy: -24.880
tors. eta vs tors. theta energy: -38.519
Dist. restrs. and SS energy: 8.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -445.806568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.806568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.558362 (E_RNA)
where:
Base-Base interactions energy: -315.722
where: short stacking energy: -128.224
Base-Backbone interact. energy: -1.198
local terms energy: -131.637676
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -31.837
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -432.669908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.957518 (E_RNA)
where:
Base-Base interactions energy: -307.152
where: short stacking energy: -120.483
Base-Backbone interact. energy: 0.257
local terms energy: -126.062159
where:
bonds (distance) C4'-P energy: -23.799
bonds (distance) P-C4' energy: -29.622
flat angles C4'-P-C4' energy: -26.983
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -24.548
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -408.681574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.681574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.855960 (E_RNA)
where:
Base-Base interactions energy: -286.933
where: short stacking energy: -104.216
Base-Backbone interact. energy: -2.800
local terms energy: -120.122974
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -21.360
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -21.093
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -389.849240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.849240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.108329 (E_RNA)
where:
Base-Base interactions energy: -286.549
where: short stacking energy: -104.281
Base-Backbone interact. energy: 0.766
local terms energy: -104.325196
where:
bonds (distance) C4'-P energy: -19.287
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -25.643
flat angles P-C4'-P energy: -10.619
tors. eta vs tors. theta energy: -22.187
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -365.976228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.976228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.208188 (E_RNA)
where:
Base-Base interactions energy: -258.597
where: short stacking energy: -115.917
Base-Backbone interact. energy: -0.931
local terms energy: -111.680274
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -21.276
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -29.270
Dist. restrs. and SS energy: 5.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -315.300305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.149684 (E_RNA)
where:
Base-Base interactions energy: -222.930
where: short stacking energy: -83.431
Base-Backbone interact. energy: -0.966
local terms energy: -100.253860
where:
bonds (distance) C4'-P energy: -18.123
bonds (distance) P-C4' energy: -16.315
flat angles C4'-P-C4' energy: -25.578
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -20.752
Dist. restrs. and SS energy: 8.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -271.768344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.768344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.707628 (E_RNA)
where:
Base-Base interactions energy: -181.355
where: short stacking energy: -83.015
Base-Backbone interact. energy: -0.524
local terms energy: -105.828371
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -28.678
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -17.486
Dist. restrs. and SS energy: 15.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -479.745015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.745015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.049065 (E_RNA)
where:
Base-Base interactions energy: -340.642
where: short stacking energy: -150.283
Base-Backbone interact. energy: -0.518
local terms energy: -145.889077
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -26.131
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -41.226
Dist. restrs. and SS energy: 7.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -435.302312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.302312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.488257 (E_RNA)
where:
Base-Base interactions energy: -292.754
where: short stacking energy: -112.210
Base-Backbone interact. energy: -1.766
local terms energy: -142.105269
where:
bonds (distance) C4'-P energy: -26.766
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -24.855
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -430.363276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.363276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.802235 (E_RNA)
where:
Base-Base interactions energy: -305.935
where: short stacking energy: -122.128
Base-Backbone interact. energy: -1.239
local terms energy: -124.925971
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -28.431
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -421.566641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.566641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.906740 (E_RNA)
where:
Base-Base interactions energy: -291.877
where: short stacking energy: -113.345
Base-Backbone interact. energy: -1.156
local terms energy: -129.873776
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -27.333
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -375.837444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.096358 (E_RNA)
where:
Base-Base interactions energy: -260.865
where: short stacking energy: -116.680
Base-Backbone interact. energy: -0.474
local terms energy: -117.757522
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -20.756
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -32.218
Dist. restrs. and SS energy: 3.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -377.752119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.752119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.659360 (E_RNA)
where:
Base-Base interactions energy: -268.797
where: short stacking energy: -98.762
Base-Backbone interact. energy: 0.907
local terms energy: -110.769843
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -21.966
flat angles P-C4'-P energy: -16.652
tors. eta vs tors. theta energy: -20.724
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -294.417519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.417519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.646583 (E_RNA)
where:
Base-Base interactions energy: -198.654
where: short stacking energy: -88.592
Base-Backbone interact. energy: -0.482
local terms energy: -110.510405
where:
bonds (distance) C4'-P energy: -24.374
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -23.458
flat angles P-C4'-P energy: -16.311
tors. eta vs tors. theta energy: -17.575
Dist. restrs. and SS energy: 15.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -286.216619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.216619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.647403 (E_RNA)
where:
Base-Base interactions energy: -188.175
where: short stacking energy: -67.582
Base-Backbone interact. energy: 0.000
local terms energy: -105.252318
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -25.365
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -13.646
Dist. restrs. and SS energy: 6.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -482.215046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.215046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.820242 (E_RNA)
where:
Base-Base interactions energy: -347.132
where: short stacking energy: -143.342
Base-Backbone interact. energy: -0.586
local terms energy: -142.102282
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -35.363
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -38.942
Dist. restrs. and SS energy: 7.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -447.077312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.077312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.194364 (E_RNA)
where:
Base-Base interactions energy: -315.075
where: short stacking energy: -131.577
Base-Backbone interact. energy: -0.369
local terms energy: -131.750827
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -23.493
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -29.040
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -451.156630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.156630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.113454 (E_RNA)
where:
Base-Base interactions energy: -315.616
where: short stacking energy: -125.092
Base-Backbone interact. energy: -1.499
local terms energy: -135.998149
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -28.926
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -393.774118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.245761 (E_RNA)
where:
Base-Base interactions energy: -263.617
where: short stacking energy: -102.019
Base-Backbone interact. energy: -0.727
local terms energy: -130.902065
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -22.076
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -358.628280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.628280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.677037 (E_RNA)
where:
Base-Base interactions energy: -256.752
where: short stacking energy: -109.049
Base-Backbone interact. energy: -0.008
local terms energy: -108.498972
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -24.619
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -27.756
Dist. restrs. and SS energy: 5.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -382.518565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.518565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.393492 (E_RNA)
where:
Base-Base interactions energy: -286.488
where: short stacking energy: -111.121
Base-Backbone interact. energy: -0.952
local terms energy: -96.952671
where:
bonds (distance) C4'-P energy: -14.365
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -23.377
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -308.781957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.781957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.308221 (E_RNA)
where:
Base-Base interactions energy: -206.053
where: short stacking energy: -94.875
Base-Backbone interact. energy: -0.681
local terms energy: -116.573844
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -18.876
Dist. restrs. and SS energy: 14.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -294.215954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.215954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.150444 (E_RNA)
where:
Base-Base interactions energy: -212.784
where: short stacking energy: -85.909
Base-Backbone interact. energy: -1.183
local terms energy: -89.432898
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -6.443
tors. eta vs tors. theta energy: -15.754
Dist. restrs. and SS energy: 7.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -481.021687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.021687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.581889 (E_RNA)
where:
Base-Base interactions energy: -348.888
where: short stacking energy: -147.596
Base-Backbone interact. energy: -0.338
local terms energy: -139.356053
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -38.832
Dist. restrs. and SS energy: 7.560 (S_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: 94
Temperature: 0.964286
Total energy: -461.902823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.902823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.058664 (E_RNA)
where:
Base-Base interactions energy: -317.284
where: short stacking energy: -130.552
Base-Backbone interact. energy: -0.800
local terms energy: -143.975016
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -31.884
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -440.992933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.992933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.573888 (E_RNA)
where:
Base-Base interactions energy: -314.005
where: short stacking energy: -115.491
Base-Backbone interact. energy: -1.057
local terms energy: -128.512168
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -29.260
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -378.360691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.360691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.751877 (E_RNA)
where:
Base-Base interactions energy: -269.554
where: short stacking energy: -105.927
Base-Backbone interact. energy: -0.289
local terms energy: -111.908979
where:
bonds (distance) C4'-P energy: -24.583
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -23.012
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -20.510
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -384.132838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.132838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.337664 (E_RNA)
where:
Base-Base interactions energy: -265.385
where: short stacking energy: -107.309
Base-Backbone interact. energy: -1.533
local terms energy: -118.419524
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -22.661
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -338.374823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.374823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.332843 (E_RNA)
where:
Base-Base interactions energy: -241.349
where: short stacking energy: -82.700
Base-Backbone interact. energy: -1.928
local terms energy: -101.056052
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -19.592
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -16.809
Dist. restrs. and SS energy: 5.958 (S_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: 94
Temperature: 1.285714
Total energy: -317.875785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.875785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.584943 (E_RNA)
where:
Base-Base interactions energy: -236.345
where: short stacking energy: -97.963
Base-Backbone interact. energy: -0.960
local terms energy: -89.279418
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -23.553
flat angles P-C4'-P energy: -4.299
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 8.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -294.059755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.059755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.578936 (E_RNA)
where:
Base-Base interactions energy: -200.804
where: short stacking energy: -64.941
Base-Backbone interact. energy: -0.270
local terms energy: -99.504144
where:
bonds (distance) C4'-P energy: -18.649
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -26.297
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -12.002
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -484.530290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.530290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.353003 (E_RNA)
where:
Base-Base interactions energy: -343.908
where: short stacking energy: -141.534
Base-Backbone interact. energy: -0.319
local terms energy: -148.126196
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -42.695
Dist. restrs. and SS energy: 7.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -443.762822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.762822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.035648 (E_RNA)
where:
Base-Base interactions energy: -310.116
where: short stacking energy: -126.435
Base-Backbone interact. energy: -0.739
local terms energy: -133.181218
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -32.118
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -7.403
tors. eta vs tors. theta energy: -31.931
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -440.715831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.888370 (E_RNA)
where:
Base-Base interactions energy: -311.380
where: short stacking energy: -128.117
Base-Backbone interact. energy: 1.229
local terms energy: -132.737848
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -24.287
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -30.320
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -398.292355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.593585 (E_RNA)
where:
Base-Base interactions energy: -289.735
where: short stacking energy: -111.876
Base-Backbone interact. energy: 0.249
local terms energy: -112.107562
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -23.829
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -384.569433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.569433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.903454 (E_RNA)
where:
Base-Base interactions energy: -266.398
where: short stacking energy: -102.620
Base-Backbone interact. energy: -1.355
local terms energy: -119.150354
where:
bonds (distance) C4'-P energy: -21.195
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -26.520
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -21.276
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -339.283589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.283589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.057685 (E_RNA)
where:
Base-Base interactions energy: -234.515
where: short stacking energy: -83.458
Base-Backbone interact. energy: -0.805
local terms energy: -109.737601
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -22.886
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 5.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -323.830034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.830034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.395593 (E_RNA)
where:
Base-Base interactions energy: -230.915
where: short stacking energy: -90.180
Base-Backbone interact. energy: -0.174
local terms energy: -101.306461
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -17.409
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -19.637
Dist. restrs. and SS energy: 8.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -318.352887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.352887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.249297 (E_RNA)
where:
Base-Base interactions energy: -218.711
where: short stacking energy: -89.124
Base-Backbone interact. energy: -0.583
local terms energy: -105.955861
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -24.941
flat angles C4'-P-C4' energy: -19.850
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -23.207
Dist. restrs. and SS energy: 6.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -496.147241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.147241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.271886 (E_RNA)
where:
Base-Base interactions energy: -359.093
where: short stacking energy: -150.407
Base-Backbone interact. energy: -0.386
local terms energy: -144.792785
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -41.076
Dist. restrs. and SS energy: 8.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -439.884740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.124446 (E_RNA)
where:
Base-Base interactions energy: -308.382
where: short stacking energy: -120.795
Base-Backbone interact. energy: 0.006
local terms energy: -131.748763
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -30.890
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -422.577906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.577906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.982929 (E_RNA)
where:
Base-Base interactions energy: -297.186
where: short stacking energy: -124.640
Base-Backbone interact. energy: 1.481
local terms energy: -128.277166
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -23.881
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -31.529
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -391.924210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.924210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.452874 (E_RNA)
where:
Base-Base interactions energy: -285.324
where: short stacking energy: -105.447
Base-Backbone interact. energy: -1.459
local terms energy: -106.669287
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -20.634
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -376.882040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.882040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.140601 (E_RNA)
where:
Base-Base interactions energy: -256.016
where: short stacking energy: -99.426
Base-Backbone interact. energy: -1.338
local terms energy: -120.786521
where:
bonds (distance) C4'-P energy: -28.755
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -16.731
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -324.244097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.244097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.158388 (E_RNA)
where:
Base-Base interactions energy: -213.618
where: short stacking energy: -84.345
Base-Backbone interact. energy: -0.226
local terms energy: -116.903233
where:
bonds (distance) C4'-P energy: -27.321
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -14.019
tors. eta vs tors. theta energy: -17.780
Dist. restrs. and SS energy: 5.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -334.437737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.437737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.291301 (E_RNA)
where:
Base-Base interactions energy: -231.633
where: short stacking energy: -83.735
Base-Backbone interact. energy: -0.728
local terms energy: -106.929861
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -22.838
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -13.536
Dist. restrs. and SS energy: 4.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -270.118782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.118782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.133090 (E_RNA)
where:
Base-Base interactions energy: -198.523
where: short stacking energy: -81.316
Base-Backbone interact. energy: 1.606
local terms energy: -83.216029
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -22.731
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -12.666
Dist. restrs. and SS energy: 10.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -486.610040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.610040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.421883 (E_RNA)
where:
Base-Base interactions energy: -354.552
where: short stacking energy: -155.203
Base-Backbone interact. energy: -0.616
local terms energy: -138.254139
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -27.777
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 6.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -413.493821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.493821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.441726 (E_RNA)
where:
Base-Base interactions energy: -279.145
where: short stacking energy: -110.730
Base-Backbone interact. energy: -1.041
local terms energy: -137.203638
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -23.658
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -457.846220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.846220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.191633 (E_RNA)
where:
Base-Base interactions energy: -324.859
where: short stacking energy: -130.100
Base-Backbone interact. energy: -0.602
local terms energy: -132.730843
where:
bonds (distance) C4'-P energy: -23.174
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -17.205
tors. eta vs tors. theta energy: -26.586
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -405.776871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.776871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.762376 (E_RNA)
where:
Base-Base interactions energy: -276.562
where: short stacking energy: -114.489
Base-Backbone interact. energy: 0.763
local terms energy: -130.963477
where:
bonds (distance) C4'-P energy: -31.391
bonds (distance) P-C4' energy: -27.053
flat angles C4'-P-C4' energy: -27.594
flat angles P-C4'-P energy: -15.946
tors. eta vs tors. theta energy: -28.978
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -367.573138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.573138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.203249 (E_RNA)
where:
Base-Base interactions energy: -249.698
where: short stacking energy: -96.177
Base-Backbone interact. energy: -1.515
local terms energy: -121.990179
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -26.867
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -22.949
Dist. restrs. and SS energy: 5.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -310.376903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.376903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.844450 (E_RNA)
where:
Base-Base interactions energy: -216.024
where: short stacking energy: -88.503
Base-Backbone interact. energy: -0.737
local terms energy: -104.664323
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -24.665
flat angles P-C4'-P energy: -15.014
tors. eta vs tors. theta energy: -15.044
Dist. restrs. and SS energy: 8.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -333.591332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.591332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.317814 (E_RNA)
where:
Base-Base interactions energy: -244.563
where: short stacking energy: -75.540
Base-Backbone interact. energy: -0.093
local terms energy: -94.661188
where:
bonds (distance) C4'-P energy: -12.767
bonds (distance) P-C4' energy: -24.609
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -16.079
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -257.271484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.271484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.132593 (E_RNA)
where:
Base-Base interactions energy: -196.069
where: short stacking energy: -83.544
Base-Backbone interact. energy: -1.000
local terms energy: -69.062960
where:
bonds (distance) C4'-P energy: -7.235
bonds (distance) P-C4' energy: -24.619
flat angles C4'-P-C4' energy: -16.472
flat angles P-C4'-P energy: -10.397
tors. eta vs tors. theta energy: -10.340
Dist. restrs. and SS energy: 8.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -477.952396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.952396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.953645 (E_RNA)
where:
Base-Base interactions energy: -340.907
where: short stacking energy: -146.578
Base-Backbone interact. energy: -0.440
local terms energy: -143.631493
where:
bonds (distance) C4'-P energy: -32.133
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -40.932
Dist. restrs. and SS energy: 7.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -423.317775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.317775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.528376 (E_RNA)
where:
Base-Base interactions energy: -284.742
where: short stacking energy: -110.379
Base-Backbone interact. energy: 0.191
local terms energy: -139.977493
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -30.438
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -455.930373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.930373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.238011 (E_RNA)
where:
Base-Base interactions energy: -316.367
where: short stacking energy: -121.685
Base-Backbone interact. energy: -0.725
local terms energy: -139.146169
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -35.964
flat angles C4'-P-C4' energy: -23.244
flat angles P-C4'-P energy: -27.161
tors. eta vs tors. theta energy: -27.242
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -396.210708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.210708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.029624 (E_RNA)
where:
Base-Base interactions energy: -271.194
where: short stacking energy: -105.975
Base-Backbone interact. energy: -1.032
local terms energy: -125.804193
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -22.837
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -25.525
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -366.752261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.752261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.578447 (E_RNA)
where:
Base-Base interactions energy: -259.059
where: short stacking energy: -100.572
Base-Backbone interact. energy: 4.040
local terms energy: -114.558670
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -13.121
tors. eta vs tors. theta energy: -20.673
Dist. restrs. and SS energy: 2.826 (S_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: 98
Temperature: 1.221429
Total energy: -299.300113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.300113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.432532 (E_RNA)
where:
Base-Base interactions energy: -212.346
where: short stacking energy: -81.406
Base-Backbone interact. energy: -0.808
local terms energy: -97.569726
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -24.235
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -15.247
Dist. restrs. and SS energy: 10.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -328.141007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.141007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.925877 (E_RNA)
where:
Base-Base interactions energy: -238.514
where: short stacking energy: -93.259
Base-Backbone interact. energy: -1.500
local terms energy: -94.976019
where:
bonds (distance) C4'-P energy: -17.166
bonds (distance) P-C4' energy: -21.297
flat angles C4'-P-C4' energy: -24.740
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -19.116
Dist. restrs. and SS energy: 6.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -281.710622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.710622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.956839 (E_RNA)
where:
Base-Base interactions energy: -191.881
where: short stacking energy: -84.249
Base-Backbone interact. energy: 0.585
local terms energy: -100.660734
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -12.882
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -15.514
Dist. restrs. and SS energy: 10.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -504.552712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.552712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.120360 (E_RNA)
where:
Base-Base interactions energy: -350.709
where: short stacking energy: -146.182
Base-Backbone interact. energy: -0.293
local terms energy: -160.231712
where:
bonds (distance) C4'-P energy: -32.748
bonds (distance) P-C4' energy: -31.184
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -42.626
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -443.388329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.388329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.524097 (E_RNA)
where:
Base-Base interactions energy: -307.245
where: short stacking energy: -114.810
Base-Backbone interact. energy: -0.826
local terms energy: -135.452429
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -28.679
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -422.738081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.738081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.300554 (E_RNA)
where:
Base-Base interactions energy: -286.184
where: short stacking energy: -118.352
Base-Backbone interact. energy: -1.210
local terms energy: -137.906888
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -31.583
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -27.769
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -413.002898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.002898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.399480 (E_RNA)
where:
Base-Base interactions energy: -286.868
where: short stacking energy: -110.611
Base-Backbone interact. energy: -0.571
local terms energy: -125.961174
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -25.948
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -25.757
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -379.635969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.635969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.454263 (E_RNA)
where:
Base-Base interactions energy: -260.073
where: short stacking energy: -104.580
Base-Backbone interact. energy: -2.052
local terms energy: -123.329338
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -26.523
flat angles P-C4'-P energy: -10.777
tors. eta vs tors. theta energy: -23.797
Dist. restrs. and SS energy: 5.818 (S_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: 1.221429
Total energy: -327.139767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.092043 (E_RNA)
where:
Base-Base interactions energy: -222.206
where: short stacking energy: -93.287
Base-Backbone interact. energy: 0.053
local terms energy: -112.938576
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -31.222
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -18.681
Dist. restrs. and SS energy: 7.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -292.666238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.666238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.140893 (E_RNA)
where:
Base-Base interactions energy: -211.227
where: short stacking energy: -85.608
Base-Backbone interact. energy: -1.929
local terms energy: -96.599278
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -15.519
Dist. restrs. and SS energy: 15.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -331.730238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.730238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.088720 (E_RNA)
where:
Base-Base interactions energy: -249.148
where: short stacking energy: -89.952
Base-Backbone interact. energy: -1.565
local terms energy: -87.375210
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -18.488
Dist. restrs. and SS energy: 6.358 (S_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: 100
Temperature: 0.900000
Total energy: -496.045446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.045446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.798031 (E_RNA)
where:
Base-Base interactions energy: -351.015
where: short stacking energy: -156.175
Base-Backbone interact. energy: -0.491
local terms energy: -152.292369
where:
bonds (distance) C4'-P energy: -31.256
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -42.715
Dist. restrs. and SS energy: 7.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -456.587809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.587809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.986070 (E_RNA)
where:
Base-Base interactions energy: -325.909
where: short stacking energy: -122.675
Base-Backbone interact. energy: -1.129
local terms energy: -129.948120
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -26.271
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -422.098983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.098983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.331396 (E_RNA)
where:
Base-Base interactions energy: -292.097
where: short stacking energy: -115.703
Base-Backbone interact. energy: -1.339
local terms energy: -129.895909
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -23.397
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -25.344
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -389.869308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.869308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.674989 (E_RNA)
where:
Base-Base interactions energy: -275.125
where: short stacking energy: -106.061
Base-Backbone interact. energy: -0.608
local terms energy: -114.942022
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -20.937
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: -22.135
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -362.745644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.237355 (E_RNA)
where:
Base-Base interactions energy: -263.888
where: short stacking energy: -101.128
Base-Backbone interact. energy: -1.317
local terms energy: -101.031679
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -18.338
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -16.614
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -345.939195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.939195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.745066 (E_RNA)
where:
Base-Base interactions energy: -239.620
where: short stacking energy: -102.525
Base-Backbone interact. energy: -0.694
local terms energy: -109.430209
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -16.736
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -22.061
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -333.157848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.157848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.995557 (E_RNA)
where:
Base-Base interactions energy: -228.249
where: short stacking energy: -85.928
Base-Backbone interact. energy: -0.802
local terms energy: -109.944429
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -21.052
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -20.675
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -274.597387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.597387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.228796 (E_RNA)
where:
Base-Base interactions energy: -193.166
where: short stacking energy: -71.923
Base-Backbone interact. energy: 2.286
local terms energy: -93.986808
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -21.044
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -10.621
Dist. restrs. and SS energy: 8.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -502.199396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.199396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.596217 (E_RNA)
where:
Base-Base interactions energy: -361.728
where: short stacking energy: -149.092
Base-Backbone interact. energy: -0.805
local terms energy: -147.062856
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -40.319
Dist. restrs. and SS energy: 7.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -461.952227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.952227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.060563 (E_RNA)
where:
Base-Base interactions energy: -333.758
where: short stacking energy: -124.760
Base-Backbone interact. energy: -1.393
local terms energy: -126.909619
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -22.849
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: -31.138
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -429.121632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.121632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.085580 (E_RNA)
where:
Base-Base interactions energy: -301.218
where: short stacking energy: -120.562
Base-Backbone interact. energy: -0.636
local terms energy: -128.865356
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -25.134
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -371.686724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.686724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.365706 (E_RNA)
where:
Base-Base interactions energy: -247.828
where: short stacking energy: -99.477
Base-Backbone interact. energy: -1.704
local terms energy: -124.833751
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -27.089
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -23.353
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -383.686048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.686048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.104170 (E_RNA)
where:
Base-Base interactions energy: -269.784
where: short stacking energy: -108.676
Base-Backbone interact. energy: -0.835
local terms energy: -114.496543
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -33.084
flat angles C4'-P-C4' energy: -19.384
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -23.341
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -366.925150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.925150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.608578 (E_RNA)
where:
Base-Base interactions energy: -257.268
where: short stacking energy: -95.127
Base-Backbone interact. energy: -1.223
local terms energy: -113.116869
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -24.433
flat angles P-C4'-P energy: -9.589
tors. eta vs tors. theta energy: -23.048
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -350.410187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.410187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.357650 (E_RNA)
where:
Base-Base interactions energy: -245.265
where: short stacking energy: -103.517
Base-Backbone interact. energy: 1.256
local terms energy: -112.032922
where:
bonds (distance) C4'-P energy: -20.586
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -21.942
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -28.186
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -305.044914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.044914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.941204 (E_RNA)
where:
Base-Base interactions energy: -216.052
where: short stacking energy: -89.147
Base-Backbone interact. energy: 2.851
local terms energy: -102.587012
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -23.167
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -19.557
Dist. restrs. and SS energy: 6.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.847 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -485.668842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.668842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.409177 (E_RNA)
where:
Base-Base interactions energy: -346.119
where: short stacking energy: -140.933
Base-Backbone interact. energy: -0.675
local terms energy: -145.615030
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -30.429
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -39.374
Dist. restrs. and SS energy: 6.740 (S_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: 102
Temperature: 0.964286
Total energy: -476.290646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.290646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.485332 (E_RNA)
where:
Base-Base interactions energy: -338.506
where: short stacking energy: -139.121
Base-Backbone interact. energy: -0.348
local terms energy: -137.631703
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -30.632
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -35.546
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -427.982719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.982719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.284659 (E_RNA)
where:
Base-Base interactions energy: -301.462
where: short stacking energy: -123.292
Base-Backbone interact. energy: -0.445
local terms energy: -128.695271
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -29.462
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -381.456732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.456732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.870290 (E_RNA)
where:
Base-Base interactions energy: -260.885
where: short stacking energy: -106.138
Base-Backbone interact. energy: -0.844
local terms energy: -127.141195
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -22.092
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -363.398164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.398164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.214921 (E_RNA)
where:
Base-Base interactions energy: -255.821
where: short stacking energy: -103.355
Base-Backbone interact. energy: -0.704
local terms energy: -112.689611
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -4.955
tors. eta vs tors. theta energy: -27.689
Dist. restrs. and SS energy: 5.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -370.803199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.803199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.179149 (E_RNA)
where:
Base-Base interactions energy: -249.403
where: short stacking energy: -99.515
Base-Backbone interact. energy: -0.896
local terms energy: -121.880303
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -16.976
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -346.667298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.667298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.486682 (E_RNA)
where:
Base-Base interactions energy: -239.956
where: short stacking energy: -98.252
Base-Backbone interact. energy: -0.229
local terms energy: -109.302121
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -24.219
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -21.645
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -285.334410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.700190 (E_RNA)
where:
Base-Base interactions energy: -191.598
where: short stacking energy: -69.555
Base-Backbone interact. energy: 0.090
local terms energy: -101.860451
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -14.972
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -11.261
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -490.248976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.248976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.872924 (E_RNA)
where:
Base-Base interactions energy: -345.275
where: short stacking energy: -148.088
Base-Backbone interact. energy: -1.215
local terms energy: -150.382671
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -32.445
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -38.013
Dist. restrs. and SS energy: 6.624 (S_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: 103
Temperature: 0.964286
Total energy: -480.110698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.110698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.267622 (E_RNA)
where:
Base-Base interactions energy: -330.709
where: short stacking energy: -133.401
Base-Backbone interact. energy: -0.094
local terms energy: -150.779146
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -35.785
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -427.346042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.346042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.744820 (E_RNA)
where:
Base-Base interactions energy: -295.206
where: short stacking energy: -123.233
Base-Backbone interact. energy: -0.414
local terms energy: -134.124955
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -23.412
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -34.658
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -378.334814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.228688 (E_RNA)
where:
Base-Base interactions energy: -267.955
where: short stacking energy: -110.292
Base-Backbone interact. energy: 1.340
local terms energy: -114.613519
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -23.938
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -20.261
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -343.865201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.865201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.595608 (E_RNA)
where:
Base-Base interactions energy: -242.163
where: short stacking energy: -90.220
Base-Backbone interact. energy: -0.411
local terms energy: -109.021079
where:
bonds (distance) C4'-P energy: -26.283
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -26.613
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -15.479
Dist. restrs. and SS energy: 7.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -358.425042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.425042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.156556 (E_RNA)
where:
Base-Base interactions energy: -248.775
where: short stacking energy: -102.271
Base-Backbone interact. energy: -1.209
local terms energy: -112.249169
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -26.262
flat angles C4'-P-C4' energy: -25.736
flat angles P-C4'-P energy: -17.553
tors. eta vs tors. theta energy: -20.519
Dist. restrs. and SS energy: 3.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -352.503370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.503370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.710067 (E_RNA)
where:
Base-Base interactions energy: -254.894
where: short stacking energy: -91.170
Base-Backbone interact. energy: -1.238
local terms energy: -98.577271
where:
bonds (distance) C4'-P energy: -19.137
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -17.240
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -280.565076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.565076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.286504 (E_RNA)
where:
Base-Base interactions energy: -202.664
where: short stacking energy: -81.370
Base-Backbone interact. energy: -0.912
local terms energy: -92.439607
where:
bonds (distance) C4'-P energy: -17.446
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -19.574
flat angles P-C4'-P energy: -11.616
tors. eta vs tors. theta energy: -17.763
Dist. restrs. and SS energy: 4.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 10.729 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -485.155788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.522774 (E_RNA)
where:
Base-Base interactions energy: -334.477
where: short stacking energy: -145.234
Base-Backbone interact. energy: -0.524
local terms energy: -150.853507
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -34.466
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -36.389
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -481.639092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.639092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.804218 (E_RNA)
where:
Base-Base interactions energy: -341.954
where: short stacking energy: -145.876
Base-Backbone interact. energy: -0.282
local terms energy: -146.568094
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -25.034
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -40.918
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -412.815981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.815981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.740985 (E_RNA)
where:
Base-Base interactions energy: -289.924
where: short stacking energy: -117.883
Base-Backbone interact. energy: 1.226
local terms energy: -126.043094
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -30.073
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -22.426
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -383.739481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.739481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.041620 (E_RNA)
where:
Base-Base interactions energy: -271.026
where: short stacking energy: -113.413
Base-Backbone interact. energy: 2.877
local terms energy: -117.892538
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -20.188
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -356.775383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.996449 (E_RNA)
where:
Base-Base interactions energy: -258.499
where: short stacking energy: -108.124
Base-Backbone interact. energy: 1.584
local terms energy: -108.081425
where:
bonds (distance) C4'-P energy: -21.339
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -17.753
Dist. restrs. and SS energy: 8.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -342.653925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.653925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.558237 (E_RNA)
where:
Base-Base interactions energy: -235.504
where: short stacking energy: -105.293
Base-Backbone interact. energy: -1.285
local terms energy: -118.769347
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -30.756
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -23.977
Dist. restrs. and SS energy: 12.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -356.849958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.849958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.534685 (E_RNA)
where:
Base-Base interactions energy: -259.497
where: short stacking energy: -97.183
Base-Backbone interact. energy: -0.739
local terms energy: -100.756458
where:
bonds (distance) C4'-P energy: -23.745
bonds (distance) P-C4' energy: -22.752
flat angles C4'-P-C4' energy: -20.002
flat angles P-C4'-P energy: -16.001
tors. eta vs tors. theta energy: -18.257
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -300.495385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.495385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.247285 (E_RNA)
where:
Base-Base interactions energy: -217.419
where: short stacking energy: -90.781
Base-Backbone interact. energy: 0.341
local terms energy: -93.779435
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -23.220
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -11.711
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.610 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -489.285096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.285096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.381783 (E_RNA)
where:
Base-Base interactions energy: -336.821
where: short stacking energy: -144.099
Base-Backbone interact. energy: -0.656
local terms energy: -152.055897
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -36.108
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -465.491470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.491470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.994243 (E_RNA)
where:
Base-Base interactions energy: -330.944
where: short stacking energy: -137.669
Base-Backbone interact. energy: -0.123
local terms energy: -140.927462
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -39.562
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -410.570591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.570591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.457001 (E_RNA)
where:
Base-Base interactions energy: -281.190
where: short stacking energy: -116.935
Base-Backbone interact. energy: -1.547
local terms energy: -129.719985
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -35.600
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -25.055
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -373.517509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.517509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.942377 (E_RNA)
where:
Base-Base interactions energy: -259.423
where: short stacking energy: -101.728
Base-Backbone interact. energy: -0.674
local terms energy: -117.845012
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -19.834
Dist. restrs. and SS energy: 4.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -378.392638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.392638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.487138 (E_RNA)
where:
Base-Base interactions energy: -264.208
where: short stacking energy: -103.967
Base-Backbone interact. energy: -1.174
local terms energy: -118.104712
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -24.697
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -21.053
Dist. restrs. and SS energy: 5.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -371.541268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.541268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.088810 (E_RNA)
where:
Base-Base interactions energy: -260.348
where: short stacking energy: -95.676
Base-Backbone interact. energy: 5.830
local terms energy: -120.571142
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -24.813
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -27.049
Dist. restrs. and SS energy: 3.548 (S_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: 105
Temperature: 1.285714
Total energy: -331.162379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.162379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.252858 (E_RNA)
where:
Base-Base interactions energy: -240.242
where: short stacking energy: -99.054
Base-Backbone interact. energy: -0.616
local terms energy: -104.394959
where:
bonds (distance) C4'-P energy: -11.874
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -25.129
flat angles P-C4'-P energy: -9.305
tors. eta vs tors. theta energy: -29.631
Dist. restrs. and SS energy: 14.090 (S_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: 105
Temperature: 1.350000
Total energy: -259.576889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.576889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.848759 (E_RNA)
where:
Base-Base interactions energy: -178.658
where: short stacking energy: -70.728
Base-Backbone interact. energy: 1.475
local terms energy: -91.705699
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -22.264
flat angles C4'-P-C4' energy: -24.714
flat angles P-C4'-P energy: -7.983
tors. eta vs tors. theta energy: -8.451
Dist. restrs. and SS energy: 9.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -492.585235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.585235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.738507 (E_RNA)
where:
Base-Base interactions energy: -337.109
where: short stacking energy: -145.744
Base-Backbone interact. energy: -0.143
local terms energy: -155.486619
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -32.600
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -37.988
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -475.004964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.004964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.348066 (E_RNA)
where:
Base-Base interactions energy: -338.820
where: short stacking energy: -127.365
Base-Backbone interact. energy: -1.143
local terms energy: -142.385078
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -35.775
Dist. restrs. and SS energy: 7.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -409.929958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.929958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.436223 (E_RNA)
where:
Base-Base interactions energy: -275.363
where: short stacking energy: -108.064
Base-Backbone interact. energy: -0.966
local terms energy: -136.107331
where:
bonds (distance) C4'-P energy: -25.570
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -23.970
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -371.327903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.327903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.145719 (E_RNA)
where:
Base-Base interactions energy: -252.638
where: short stacking energy: -91.765
Base-Backbone interact. energy: -1.123
local terms energy: -120.384560
where:
bonds (distance) C4'-P energy: -25.484
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -22.505
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -381.972784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.972784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.068034 (E_RNA)
where:
Base-Base interactions energy: -269.400
where: short stacking energy: -101.131
Base-Backbone interact. energy: 0.590
local terms energy: -116.258485
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -23.500
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -21.241
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -382.660384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.660384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.123981 (E_RNA)
where:
Base-Base interactions energy: -264.299
where: short stacking energy: -96.962
Base-Backbone interact. energy: -1.470
local terms energy: -118.354348
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -20.807
flat angles C4'-P-C4' energy: -24.541
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -26.657
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -312.825132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.825132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.926006 (E_RNA)
where:
Base-Base interactions energy: -213.121
where: short stacking energy: -81.078
Base-Backbone interact. energy: -1.038
local terms energy: -103.766661
where:
bonds (distance) C4'-P energy: -19.749
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -16.764
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -263.702010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.702010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.584254 (E_RNA)
where:
Base-Base interactions energy: -180.839
where: short stacking energy: -87.849
Base-Backbone interact. energy: -1.374
local terms energy: -98.121326
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -15.217
Dist. restrs. and SS energy: 15.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -483.731132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.731132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.951371 (E_RNA)
where:
Base-Base interactions energy: -336.406
where: short stacking energy: -147.761
Base-Backbone interact. energy: -0.242
local terms energy: -147.303133
where:
bonds (distance) C4'-P energy: -19.709
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -38.301
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -469.105488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.105488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.645306 (E_RNA)
where:
Base-Base interactions energy: -329.408
where: short stacking energy: -129.355
Base-Backbone interact. energy: -0.370
local terms energy: -146.867516
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -37.536
Dist. restrs. and SS energy: 7.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -405.801533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.801533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.550107 (E_RNA)
where:
Base-Base interactions energy: -280.759
where: short stacking energy: -115.771
Base-Backbone interact. energy: 0.153
local terms energy: -129.943820
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -27.342
Dist. restrs. and SS energy: 4.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -387.618806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.699597 (E_RNA)
where:
Base-Base interactions energy: -268.606
where: short stacking energy: -99.498
Base-Backbone interact. energy: -0.144
local terms energy: -120.949667
where:
bonds (distance) C4'-P energy: -28.361
bonds (distance) P-C4' energy: -23.785
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -20.277
tors. eta vs tors. theta energy: -18.619
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -364.876243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.876243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.523489 (E_RNA)
where:
Base-Base interactions energy: -253.187
where: short stacking energy: -98.922
Base-Backbone interact. energy: -1.548
local terms energy: -113.788435
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -22.301
Dist. restrs. and SS energy: 3.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -382.021715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.021715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.225556 (E_RNA)
where:
Base-Base interactions energy: -259.441
where: short stacking energy: -92.497
Base-Backbone interact. energy: 1.992
local terms energy: -125.775746
where:
bonds (distance) C4'-P energy: -24.345
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -24.397
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -304.447610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.447610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.933477 (E_RNA)
where:
Base-Base interactions energy: -217.563
where: short stacking energy: -82.036
Base-Backbone interact. energy: -0.437
local terms energy: -92.933998
where:
bonds (distance) C4'-P energy: -12.730
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -8.694
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -271.853044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.853044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.824576 (E_RNA)
where:
Base-Base interactions energy: -196.389
where: short stacking energy: -108.796
Base-Backbone interact. energy: -0.600
local terms energy: -91.318336
where:
bonds (distance) C4'-P energy: -13.743
bonds (distance) P-C4' energy: -22.575
flat angles C4'-P-C4' energy: -23.539
flat angles P-C4'-P energy: -7.166
tors. eta vs tors. theta energy: -24.295
Dist. restrs. and SS energy: 15.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -484.558730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.558730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.281181 (E_RNA)
where:
Base-Base interactions energy: -341.459
where: short stacking energy: -144.582
Base-Backbone interact. energy: -1.106
local terms energy: -149.716093
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 7.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -476.874916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.957611 (E_RNA)
where:
Base-Base interactions energy: -330.639
where: short stacking energy: -139.930
Base-Backbone interact. energy: -0.725
local terms energy: -145.906788
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -35.320
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -419.966841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.966841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.245984 (E_RNA)
where:
Base-Base interactions energy: -285.037
where: short stacking energy: -115.745
Base-Backbone interact. energy: -0.191
local terms energy: -137.177113
where:
bonds (distance) C4'-P energy: -29.384
bonds (distance) P-C4' energy: -22.776
flat angles C4'-P-C4' energy: -32.782
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -28.433
Dist. restrs. and SS energy: 2.279 (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: 8
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -396.355902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.355902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.697721 (E_RNA)
where:
Base-Base interactions energy: -269.090
where: short stacking energy: -108.307
Base-Backbone interact. energy: 4.306
local terms energy: -133.913696
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -22.968
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -30.518
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -403.666331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.666331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.431409 (E_RNA)
where:
Base-Base interactions energy: -285.365
where: short stacking energy: -105.482
Base-Backbone interact. energy: -0.303
local terms energy: -120.763459
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -20.312
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -17.964
tors. eta vs tors. theta energy: -26.938
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -332.080652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.080652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.943396 (E_RNA)
where:
Base-Base interactions energy: -229.912
where: short stacking energy: -91.563
Base-Backbone interact. energy: -0.944
local terms energy: -107.209856
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -10.261
tors. eta vs tors. theta energy: -12.838
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -303.396329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.396329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.197566 (E_RNA)
where:
Base-Base interactions energy: -219.156
where: short stacking energy: -85.222
Base-Backbone interact. energy: 0.864
local terms energy: -92.905122
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -9.546
tors. eta vs tors. theta energy: -14.693
Dist. restrs. and SS energy: 7.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -264.593153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.593153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.772376 (E_RNA)
where:
Base-Base interactions energy: -189.774
where: short stacking energy: -78.574
Base-Backbone interact. energy: -0.660
local terms energy: -83.339106
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -11.653
flat angles P-C4'-P energy: -13.772
tors. eta vs tors. theta energy: -16.568
Dist. restrs. and SS energy: 9.179 (S_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: 109
Temperature: 0.900000
Total energy: -482.513949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.513949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.577814 (E_RNA)
where:
Base-Base interactions energy: -342.706
where: short stacking energy: -148.817
Base-Backbone interact. energy: -0.080
local terms energy: -146.791453
where:
bonds (distance) C4'-P energy: -33.570
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -36.133
Dist. restrs. and SS energy: 7.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -472.578718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.578718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.850407 (E_RNA)
where:
Base-Base interactions energy: -330.773
where: short stacking energy: -136.229
Base-Backbone interact. energy: -0.350
local terms energy: -141.727824
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -32.697
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -401.517252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.517252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.881231 (E_RNA)
where:
Base-Base interactions energy: -266.536
where: short stacking energy: -100.802
Base-Backbone interact. energy: -0.890
local terms energy: -137.455855
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -24.833
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -27.366
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -405.333258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.333258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.951846 (E_RNA)
where:
Base-Base interactions energy: -276.432
where: short stacking energy: -121.964
Base-Backbone interact. energy: -1.470
local terms energy: -130.049852
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -34.655
Dist. restrs. and SS energy: 2.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -373.912021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.912021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.413265 (E_RNA)
where:
Base-Base interactions energy: -259.409
where: short stacking energy: -97.256
Base-Backbone interact. energy: -1.323
local terms energy: -114.682119
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -22.696
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -328.111597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.111597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.388137 (E_RNA)
where:
Base-Base interactions energy: -236.041
where: short stacking energy: -89.683
Base-Backbone interact. energy: -2.189
local terms energy: -97.146646
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -17.734
flat angles P-C4'-P energy: -10.301
tors. eta vs tors. theta energy: -12.230
Dist. restrs. and SS energy: 5.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -332.063904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.063904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.448761 (E_RNA)
where:
Base-Base interactions energy: -228.200
where: short stacking energy: -98.497
Base-Backbone interact. energy: -0.241
local terms energy: -107.007404
where:
bonds (distance) C4'-P energy: -21.200
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -21.681
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -26.604
Dist. restrs. and SS energy: 3.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -276.474139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.474139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.984454 (E_RNA)
where:
Base-Base interactions energy: -193.766
where: short stacking energy: -68.265
Base-Backbone interact. energy: 0.526
local terms energy: -88.744938
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -8.548
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -467.972772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.972772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.557670 (E_RNA)
where:
Base-Base interactions energy: -327.904
where: short stacking energy: -137.182
Base-Backbone interact. energy: 0.049
local terms energy: -147.702324
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -24.065
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -39.943
Dist. restrs. and SS energy: 7.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -462.845493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.845493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.016292 (E_RNA)
where:
Base-Base interactions energy: -324.105
where: short stacking energy: -133.528
Base-Backbone interact. energy: -1.191
local terms energy: -137.720146
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -34.275
flat angles P-C4'-P energy: -19.259
tors. eta vs tors. theta energy: -30.445
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -418.528514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.528514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.205316 (E_RNA)
where:
Base-Base interactions energy: -288.752
where: short stacking energy: -121.010
Base-Backbone interact. energy: -0.927
local terms energy: -131.526478
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -25.673
flat angles P-C4'-P energy: -24.123
tors. eta vs tors. theta energy: -26.748
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -413.109277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.109277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.455022 (E_RNA)
where:
Base-Base interactions energy: -278.040
where: short stacking energy: -123.883
Base-Backbone interact. energy: -0.692
local terms energy: -138.919926
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -32.280
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -344.632940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.632940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.118468 (E_RNA)
where:
Base-Base interactions energy: -237.118
where: short stacking energy: -85.277
Base-Backbone interact. energy: 0.188
local terms energy: -115.517340
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -25.743
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -20.964
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -323.525217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.525217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.030584 (E_RNA)
where:
Base-Base interactions energy: -231.516
where: short stacking energy: -74.793
Base-Backbone interact. energy: -2.404
local terms energy: -98.111013
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -21.283
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 8.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -329.613853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.613853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.473198 (E_RNA)
where:
Base-Base interactions energy: -220.046
where: short stacking energy: -91.091
Base-Backbone interact. energy: -0.302
local terms energy: -114.124781
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -23.581
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -19.232
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -294.687081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.687081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.447004 (E_RNA)
where:
Base-Base interactions energy: -199.109
where: short stacking energy: -85.571
Base-Backbone interact. energy: 1.561
local terms energy: -104.898948
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -17.245
Dist. restrs. and SS energy: 7.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -477.368858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.368858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.964381 (E_RNA)
where:
Base-Base interactions energy: -341.459
where: short stacking energy: -148.391
Base-Backbone interact. energy: -0.514
local terms energy: -141.991044
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -16.039
tors. eta vs tors. theta energy: -36.371
Dist. restrs. and SS energy: 6.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -450.853907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.853907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.910734 (E_RNA)
where:
Base-Base interactions energy: -310.713
where: short stacking energy: -125.391
Base-Backbone interact. energy: -0.288
local terms energy: -139.909398
where:
bonds (distance) C4'-P energy: -31.673
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -406.421810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.421810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.405836 (E_RNA)
where:
Base-Base interactions energy: -286.965
where: short stacking energy: -115.499
Base-Backbone interact. energy: -1.111
local terms energy: -120.329085
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -22.764
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -25.216
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -418.572686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.572686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.400357 (E_RNA)
where:
Base-Base interactions energy: -283.429
where: short stacking energy: -125.931
Base-Backbone interact. energy: -0.705
local terms energy: -137.478914
where:
bonds (distance) C4'-P energy: -24.855
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -32.544
Dist. restrs. and SS energy: 2.828 (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: 5
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -346.769993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.769993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.438688 (E_RNA)
where:
Base-Base interactions energy: -253.602
where: short stacking energy: -100.500
Base-Backbone interact. energy: -0.321
local terms energy: -104.994410
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -24.963
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -20.170
Dist. restrs. and SS energy: 7.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -352.691879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.691879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.585591 (E_RNA)
where:
Base-Base interactions energy: -249.277
where: short stacking energy: -93.840
Base-Backbone interact. energy: -0.523
local terms energy: -106.786253
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -23.646
flat angles P-C4'-P energy: -11.147
tors. eta vs tors. theta energy: -21.913
Dist. restrs. and SS energy: 3.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -332.198813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.198813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.100447 (E_RNA)
where:
Base-Base interactions energy: -245.873
where: short stacking energy: -91.349
Base-Backbone interact. energy: -2.212
local terms energy: -89.015580
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -14.072
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -17.097
Dist. restrs. and SS energy: 4.902 (S_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: 111
Temperature: 1.350000
Total energy: -274.875962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.875962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.477604 (E_RNA)
where:
Base-Base interactions energy: -190.298
where: short stacking energy: -80.139
Base-Backbone interact. energy: -0.429
local terms energy: -91.751285
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -9.303
Dist. restrs. and SS energy: 7.602 (S_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: 112
Temperature: 0.900000
Total energy: -466.952918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.952918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.059591 (E_RNA)
where:
Base-Base interactions energy: -329.712
where: short stacking energy: -138.676
Base-Backbone interact. energy: -0.464
local terms energy: -136.883584
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -26.755
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -465.078617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.078617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.189613 (E_RNA)
where:
Base-Base interactions energy: -323.070
where: short stacking energy: -144.567
Base-Backbone interact. energy: 2.338
local terms energy: -150.458042
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -34.894
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -38.666
Dist. restrs. and SS energy: 6.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -417.657050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.657050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.463052 (E_RNA)
where:
Base-Base interactions energy: -288.321
where: short stacking energy: -124.752
Base-Backbone interact. energy: -0.447
local terms energy: -132.254726
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -27.563
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -401.083382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.083382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.310613 (E_RNA)
where:
Base-Base interactions energy: -279.070
where: short stacking energy: -111.372
Base-Backbone interact. energy: -1.634
local terms energy: -122.607105
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -21.218
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -25.381
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -377.770850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.770850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.356460 (E_RNA)
where:
Base-Base interactions energy: -258.818
where: short stacking energy: -112.385
Base-Backbone interact. energy: -0.476
local terms energy: -123.062589
where:
bonds (distance) C4'-P energy: -20.189
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -13.994
tors. eta vs tors. theta energy: -35.443
Dist. restrs. and SS energy: 4.586 (S_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: 112
Temperature: 1.221429
Total energy: -352.178582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.178582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.986823 (E_RNA)
where:
Base-Base interactions energy: -251.854
where: short stacking energy: -97.656
Base-Backbone interact. energy: 1.145
local terms energy: -106.063278
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -15.988
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -357.625788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.625788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.724345 (E_RNA)
where:
Base-Base interactions energy: -250.611
where: short stacking energy: -103.876
Base-Backbone interact. energy: -1.786
local terms energy: -110.327097
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -21.759
flat angles P-C4'-P energy: -10.121
tors. eta vs tors. theta energy: -27.361
Dist. restrs. and SS energy: 5.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -286.454874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.454874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.529598 (E_RNA)
where:
Base-Base interactions energy: -194.936
where: short stacking energy: -77.522
Base-Backbone interact. energy: -0.883
local terms energy: -102.710077
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -20.390
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -19.550
Dist. restrs. and SS energy: 12.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -469.463695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.463695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.620004 (E_RNA)
where:
Base-Base interactions energy: -326.071
where: short stacking energy: -132.011
Base-Backbone interact. energy: -0.632
local terms energy: -142.917248
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -26.329
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -32.358
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -429.044270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.044270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.916113 (E_RNA)
where:
Base-Base interactions energy: -294.305
where: short stacking energy: -121.474
Base-Backbone interact. energy: -0.501
local terms energy: -136.533512
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -33.147
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -27.229
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -459.010386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.010386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.292673 (E_RNA)
where:
Base-Base interactions energy: -324.534
where: short stacking energy: -140.290
Base-Backbone interact. energy: -1.293
local terms energy: -140.465071
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -18.073
tors. eta vs tors. theta energy: -39.228
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -405.133954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.133954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.836722 (E_RNA)
where:
Base-Base interactions energy: -292.638
where: short stacking energy: -124.349
Base-Backbone interact. energy: 0.256
local terms energy: -118.455234
where:
bonds (distance) C4'-P energy: -20.685
bonds (distance) P-C4' energy: -31.804
flat angles C4'-P-C4' energy: -25.026
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -30.553
Dist. restrs. and SS energy: 5.703 (S_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: 113
Temperature: 1.157143
Total energy: -404.406329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.406329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.720079 (E_RNA)
where:
Base-Base interactions energy: -292.841
where: short stacking energy: -108.243
Base-Backbone interact. energy: -0.813
local terms energy: -113.065842
where:
bonds (distance) C4'-P energy: -26.899
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -20.321
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -21.925
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -367.996863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.091109 (E_RNA)
where:
Base-Base interactions energy: -262.667
where: short stacking energy: -93.147
Base-Backbone interact. energy: -1.556
local terms energy: -108.341473
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -22.205
flat angles C4'-P-C4' energy: -22.317
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -20.114
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -368.267274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.267274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.539639 (E_RNA)
where:
Base-Base interactions energy: -258.794
where: short stacking energy: -94.223
Base-Backbone interact. energy: -2.327
local terms energy: -111.418492
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -22.352
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -288.912890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.912890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.734575 (E_RNA)
where:
Base-Base interactions energy: -204.368
where: short stacking energy: -88.008
Base-Backbone interact. energy: -0.739
local terms energy: -94.628129
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -27.095
flat angles P-C4'-P energy: -9.108
tors. eta vs tors. theta energy: -15.360
Dist. restrs. and SS energy: 10.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -485.819399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.819399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.863064 (E_RNA)
where:
Base-Base interactions energy: -339.118
where: short stacking energy: -146.063
Base-Backbone interact. energy: 1.356
local terms energy: -148.100681
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -32.865
flat angles C4'-P-C4' energy: -36.457
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -33.215
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -425.216712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.216712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.916367 (E_RNA)
where:
Base-Base interactions energy: -300.385
where: short stacking energy: -119.701
Base-Backbone interact. energy: -0.281
local terms energy: -126.720273
where:
bonds (distance) C4'-P energy: -26.248
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -24.129
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -26.989
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -449.493006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.493006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.484146 (E_RNA)
where:
Base-Base interactions energy: -320.569
where: short stacking energy: -128.329
Base-Backbone interact. energy: -0.075
local terms energy: -135.839240
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -35.751
Dist. restrs. and SS energy: 6.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -395.571453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.571453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.682436 (E_RNA)
where:
Base-Base interactions energy: -273.165
where: short stacking energy: -116.704
Base-Backbone interact. energy: -1.568
local terms energy: -127.949759
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -23.300
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -27.611
Dist. restrs. and SS energy: 7.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -343.620164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.620164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.292958 (E_RNA)
where:
Base-Base interactions energy: -249.334
where: short stacking energy: -97.662
Base-Backbone interact. energy: -1.052
local terms energy: -104.336596
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -20.853
flat angles P-C4'-P energy: -15.306
tors. eta vs tors. theta energy: -18.094
Dist. restrs. and SS energy: 8.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -355.874272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.874272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.809887 (E_RNA)
where:
Base-Base interactions energy: -254.439
where: short stacking energy: -105.110
Base-Backbone interact. energy: -0.085
local terms energy: -104.285985
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -18.896
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -7.636
tors. eta vs tors. theta energy: -22.832
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -314.602916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.602916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.456365 (E_RNA)
where:
Base-Base interactions energy: -214.281
where: short stacking energy: -86.398
Base-Backbone interact. energy: -0.312
local terms energy: -107.863304
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -20.002
tors. eta vs tors. theta energy: -15.130
Dist. restrs. and SS energy: 7.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -326.607801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.607801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.454955 (E_RNA)
where:
Base-Base interactions energy: -230.525
where: short stacking energy: -85.427
Base-Backbone interact. energy: 0.172
local terms energy: -99.101874
where:
bonds (distance) C4'-P energy: -11.839
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -14.639
tors. eta vs tors. theta energy: -15.962
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -469.548052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.548052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.922223 (E_RNA)
where:
Base-Base interactions energy: -327.991
where: short stacking energy: -136.903
Base-Backbone interact. energy: -0.173
local terms energy: -141.758683
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -32.019
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -460.524650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.524650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.948463 (E_RNA)
where:
Base-Base interactions energy: -333.046
where: short stacking energy: -146.859
Base-Backbone interact. energy: -0.647
local terms energy: -135.807170
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -35.980
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -426.676141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.676141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.579115 (E_RNA)
where:
Base-Base interactions energy: -292.279
where: short stacking energy: -120.246
Base-Backbone interact. energy: -0.449
local terms energy: -137.851637
where:
bonds (distance) C4'-P energy: -26.560
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -30.769
Dist. restrs. and SS energy: 3.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -391.324801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.324801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.012043 (E_RNA)
where:
Base-Base interactions energy: -268.143
where: short stacking energy: -118.607
Base-Backbone interact. energy: 0.876
local terms energy: -128.744443
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -25.175
Dist. restrs. and SS energy: 4.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -353.434674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.434674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.138641 (E_RNA)
where:
Base-Base interactions energy: -249.225
where: short stacking energy: -103.639
Base-Backbone interact. energy: -0.999
local terms energy: -111.637055
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -24.887
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -24.488
Dist. restrs. and SS energy: 7.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -380.481370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.481370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.076034 (E_RNA)
where:
Base-Base interactions energy: -267.572
where: short stacking energy: -110.935
Base-Backbone interact. energy: -1.746
local terms energy: -113.757817
where:
bonds (distance) C4'-P energy: -18.264
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -24.663
flat angles P-C4'-P energy: -16.403
tors. eta vs tors. theta energy: -24.291
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -284.326730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.326730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.034246 (E_RNA)
where:
Base-Base interactions energy: -204.633
where: short stacking energy: -77.913
Base-Backbone interact. energy: -1.248
local terms energy: -93.153386
where:
bonds (distance) C4'-P energy: -20.421
bonds (distance) P-C4' energy: -20.995
flat angles C4'-P-C4' energy: -22.466
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -11.325
Dist. restrs. and SS energy: 14.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -348.241066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.241066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.261643 (E_RNA)
where:
Base-Base interactions energy: -261.902
where: short stacking energy: -100.847
Base-Backbone interact. energy: -2.499
local terms energy: -89.860226
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -16.351
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -18.705
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -465.455695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.455695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.948413 (E_RNA)
where:
Base-Base interactions energy: -330.913
where: short stacking energy: -136.980
Base-Backbone interact. energy: -0.388
local terms energy: -142.566176
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -25.486
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -38.606
Dist. restrs. and SS energy: 7.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -450.342605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.342605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.876776 (E_RNA)
where:
Base-Base interactions energy: -323.668
where: short stacking energy: -134.984
Base-Backbone interact. energy: -0.404
local terms energy: -126.804368
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -29.055
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -427.675863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.675863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.787828 (E_RNA)
where:
Base-Base interactions energy: -296.385
where: short stacking energy: -132.932
Base-Backbone interact. energy: -1.230
local terms energy: -133.503180
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -35.375
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -33.269
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -376.516101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.178896 (E_RNA)
where:
Base-Base interactions energy: -262.198
where: short stacking energy: -104.441
Base-Backbone interact. energy: -0.809
local terms energy: -121.171480
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -15.012
tors. eta vs tors. theta energy: -21.706
Dist. restrs. and SS energy: 7.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -366.775825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.775825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.865511 (E_RNA)
where:
Base-Base interactions energy: -264.541
where: short stacking energy: -119.074
Base-Backbone interact. energy: 0.104
local terms energy: -114.822520
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -20.733
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -28.025
Dist. restrs. and SS energy: 8.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.395 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -383.720365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.720365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.171785 (E_RNA)
where:
Base-Base interactions energy: -267.438
where: short stacking energy: -102.333
Base-Backbone interact. energy: 1.086
local terms energy: -122.722646
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -21.476
flat angles P-C4'-P energy: -18.731
tors. eta vs tors. theta energy: -25.365
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -363.706161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.706161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.653203 (E_RNA)
where:
Base-Base interactions energy: -262.996
where: short stacking energy: -100.450
Base-Backbone interact. energy: 4.636
local terms energy: -108.292663
where:
bonds (distance) C4'-P energy: -20.661
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -19.959
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -20.506
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -318.999585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.999585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.535490 (E_RNA)
where:
Base-Base interactions energy: -220.535
where: short stacking energy: -95.970
Base-Backbone interact. energy: -0.518
local terms energy: -105.482252
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -25.197
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -13.206
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -464.846025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.846025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.092069 (E_RNA)
where:
Base-Base interactions energy: -321.866
where: short stacking energy: -142.520
Base-Backbone interact. energy: -0.540
local terms energy: -149.958641
where:
bonds (distance) C4'-P energy: -30.194
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -39.482
Dist. restrs. and SS energy: 7.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -434.667752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.667752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.012128 (E_RNA)
where:
Base-Base interactions energy: -292.568
where: short stacking energy: -123.277
Base-Backbone interact. energy: -0.379
local terms energy: -144.065171
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -32.896
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -448.147952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.147952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.521649 (E_RNA)
where:
Base-Base interactions energy: -320.408
where: short stacking energy: -135.166
Base-Backbone interact. energy: -0.396
local terms energy: -127.718092
where:
bonds (distance) C4'-P energy: -23.637
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -15.604
tors. eta vs tors. theta energy: -28.569
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -366.303489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.303489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.668430 (E_RNA)
where:
Base-Base interactions energy: -245.124
where: short stacking energy: -107.130
Base-Backbone interact. energy: -1.494
local terms energy: -126.089149
where:
bonds (distance) C4'-P energy: -22.668
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -23.197
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -376.238869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.238869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.590704 (E_RNA)
where:
Base-Base interactions energy: -265.648
where: short stacking energy: -117.228
Base-Backbone interact. energy: -0.530
local terms energy: -114.413007
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -28.513
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -343.986769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.986769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.768421 (E_RNA)
where:
Base-Base interactions energy: -241.924
where: short stacking energy: -86.632
Base-Backbone interact. energy: -0.861
local terms energy: -107.982972
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -14.479
Dist. restrs. and SS energy: 6.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -359.140193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.140193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.354827 (E_RNA)
where:
Base-Base interactions energy: -266.313
where: short stacking energy: -103.920
Base-Backbone interact. energy: -2.484
local terms energy: -91.557999
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -24.463
flat angles C4'-P-C4' energy: -21.315
flat angles P-C4'-P energy: -2.206
tors. eta vs tors. theta energy: -23.501
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -320.324953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.324953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.802422 (E_RNA)
where:
Base-Base interactions energy: -210.843
where: short stacking energy: -93.280
Base-Backbone interact. energy: -0.264
local terms energy: -117.695293
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -24.686
flat angles P-C4'-P energy: -25.894
tors. eta vs tors. theta energy: -22.182
Dist. restrs. and SS energy: 8.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -473.779698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.779698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.656165 (E_RNA)
where:
Base-Base interactions energy: -340.341
where: short stacking energy: -138.677
Base-Backbone interact. energy: 0.826
local terms energy: -142.635204
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -21.873
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -41.100
Dist. restrs. and SS energy: 7.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -418.605772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.605772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.724914 (E_RNA)
where:
Base-Base interactions energy: -283.565
where: short stacking energy: -120.521
Base-Backbone interact. energy: -0.759
local terms energy: -138.400939
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -29.540
Dist. restrs. and SS energy: 4.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -456.260966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.260966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.445291 (E_RNA)
where:
Base-Base interactions energy: -327.764
where: short stacking energy: -135.694
Base-Backbone interact. energy: -0.034
local terms energy: -128.646847
where:
bonds (distance) C4'-P energy: -21.484
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -27.743
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -352.298038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.298038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.623791 (E_RNA)
where:
Base-Base interactions energy: -248.523
where: short stacking energy: -108.125
Base-Backbone interact. energy: 0.452
local terms energy: -113.551996
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -16.114
tors. eta vs tors. theta energy: -21.472
Dist. restrs. and SS energy: 9.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -366.256873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.256873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.490421 (E_RNA)
where:
Base-Base interactions energy: -247.751
where: short stacking energy: -108.683
Base-Backbone interact. energy: -1.110
local terms energy: -128.629299
where:
bonds (distance) C4'-P energy: -29.715
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -29.132
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -25.260
Dist. restrs. and SS energy: 11.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -335.408268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.408268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.774726 (E_RNA)
where:
Base-Base interactions energy: -245.434
where: short stacking energy: -99.590
Base-Backbone interact. energy: 1.181
local terms energy: -93.522188
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -19.955
flat angles C4'-P-C4' energy: -24.585
flat angles P-C4'-P energy: -8.397
tors. eta vs tors. theta energy: -13.888
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -364.984778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.358317 (E_RNA)
where:
Base-Base interactions energy: -253.879
where: short stacking energy: -91.495
Base-Backbone interact. energy: -0.979
local terms energy: -111.499601
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -33.018
flat angles C4'-P-C4' energy: -21.929
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -23.571
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -323.126922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.126922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.403271 (E_RNA)
where:
Base-Base interactions energy: -229.465
where: short stacking energy: -90.610
Base-Backbone interact. energy: 0.725
local terms energy: -98.662943
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -25.474
flat angles C4'-P-C4' energy: -18.156
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -18.614
Dist. restrs. and SS energy: 4.276 (S_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: 119
Temperature: 0.900000
Total energy: -468.237103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.237103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.118569 (E_RNA)
where:
Base-Base interactions energy: -322.108
where: short stacking energy: -140.450
Base-Backbone interact. energy: -0.269
local terms energy: -153.521865
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -43.780
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -453.735460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.735460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.843736 (E_RNA)
where:
Base-Base interactions energy: -328.839
where: short stacking energy: -136.270
Base-Backbone interact. energy: 0.639
local terms energy: -125.642897
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -25.399
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -31.588
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -425.141297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.141297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.517785 (E_RNA)
where:
Base-Base interactions energy: -290.559
where: short stacking energy: -116.476
Base-Backbone interact. energy: -1.751
local terms energy: -136.207257
where:
bonds (distance) C4'-P energy: -32.360
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -27.364
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -380.755544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.755544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.704333 (E_RNA)
where:
Base-Base interactions energy: -257.116
where: short stacking energy: -110.183
Base-Backbone interact. energy: -0.705
local terms energy: -130.882532
where:
bonds (distance) C4'-P energy: -29.454
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -26.564
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -24.768
Dist. restrs. and SS energy: 7.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -349.827452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.827452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.916642 (E_RNA)
where:
Base-Base interactions energy: -238.077
where: short stacking energy: -99.625
Base-Backbone interact. energy: -1.250
local terms energy: -122.709671
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -33.285
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -23.627
Dist. restrs. and SS energy: 11.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -381.162864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.162864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.821140 (E_RNA)
where:
Base-Base interactions energy: -281.997
where: short stacking energy: -108.520
Base-Backbone interact. energy: -1.738
local terms energy: -99.086078
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -18.250
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -18.870
Dist. restrs. and SS energy: 1.658 (S_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: 119
Temperature: 1.285714
Total energy: -314.234579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.234579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.139047 (E_RNA)
where:
Base-Base interactions energy: -223.908
where: short stacking energy: -87.792
Base-Backbone interact. energy: -1.201
local terms energy: -103.029840
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -19.023
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -13.787
Dist. restrs. and SS energy: 13.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -310.142311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.142311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.898736 (E_RNA)
where:
Base-Base interactions energy: -220.600
where: short stacking energy: -94.747
Base-Backbone interact. energy: 2.178
local terms energy: -101.476383
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -21.872
flat angles C4'-P-C4' energy: -21.415
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -21.439
Dist. restrs. and SS energy: 9.756 (S_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: 120
Temperature: 0.900000
Total energy: -482.741232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.741232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.855535 (E_RNA)
where:
Base-Base interactions energy: -344.311
where: short stacking energy: -145.643
Base-Backbone interact. energy: -0.135
local terms energy: -146.422891
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -41.335
Dist. restrs. and SS energy: 7.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -463.065849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.065849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.415358 (E_RNA)
where:
Base-Base interactions energy: -320.763
where: short stacking energy: -132.810
Base-Backbone interact. energy: -0.687
local terms energy: -141.965810
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -29.796
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -400.236533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.236533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.086597 (E_RNA)
where:
Base-Base interactions energy: -286.548
where: short stacking energy: -124.557
Base-Backbone interact. energy: -0.942
local terms energy: -121.596256
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -24.997
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -27.627
Dist. restrs. and SS energy: 8.850 (S_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: 120
Temperature: 1.092857
Total energy: -383.597008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.597008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.175888 (E_RNA)
where:
Base-Base interactions energy: -258.597
where: short stacking energy: -116.200
Base-Backbone interact. energy: 0.109
local terms energy: -134.552815
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -30.189
Dist. restrs. and SS energy: 8.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -382.753924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.753924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.694431 (E_RNA)
where:
Base-Base interactions energy: -267.900
where: short stacking energy: -100.492
Base-Backbone interact. energy: -1.155
local terms energy: -114.640228
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -23.150
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -21.563
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -344.186989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.186989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.374790 (E_RNA)
where:
Base-Base interactions energy: -241.074
where: short stacking energy: -93.234
Base-Backbone interact. energy: -1.274
local terms energy: -109.027230
where:
bonds (distance) C4'-P energy: -21.849
bonds (distance) P-C4' energy: -22.018
flat angles C4'-P-C4' energy: -19.992
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -23.596
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -326.121786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.121786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.808797 (E_RNA)
where:
Base-Base interactions energy: -228.195
where: short stacking energy: -88.392
Base-Backbone interact. energy: -1.434
local terms energy: -103.179774
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -14.921
Dist. restrs. and SS energy: 6.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -322.156393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.156393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.095201 (E_RNA)
where:
Base-Base interactions energy: -219.731
where: short stacking energy: -87.265
Base-Backbone interact. energy: 4.669
local terms energy: -111.032786
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -19.238
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -21.563
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -478.891921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.891921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.661873 (E_RNA)
where:
Base-Base interactions energy: -331.602
where: short stacking energy: -136.779
Base-Backbone interact. energy: -0.969
local terms energy: -154.160632
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 7.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -452.091755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.091755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.565654 (E_RNA)
where:
Base-Base interactions energy: -308.742
where: short stacking energy: -130.579
Base-Backbone interact. energy: -0.218
local terms energy: -143.605416
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -27.127
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -405.311957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.311957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.749682 (E_RNA)
where:
Base-Base interactions energy: -280.019
where: short stacking energy: -124.752
Base-Backbone interact. energy: -0.795
local terms energy: -134.935741
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -27.317
Dist. restrs. and SS energy: 10.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -385.416553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.416553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.235867 (E_RNA)
where:
Base-Base interactions energy: -263.272
where: short stacking energy: -103.607
Base-Backbone interact. energy: -0.480
local terms energy: -129.291887
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -26.487
flat angles P-C4'-P energy: -20.623
tors. eta vs tors. theta energy: -23.004
Dist. restrs. and SS energy: 6.819 (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: 8
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -390.185034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.185034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.541393 (E_RNA)
where:
Base-Base interactions energy: -275.750
where: short stacking energy: -106.497
Base-Backbone interact. energy: -0.779
local terms energy: -116.012612
where:
bonds (distance) C4'-P energy: -29.000
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -12.817
tors. eta vs tors. theta energy: -24.157
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -340.398401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.398401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.688206 (E_RNA)
where:
Base-Base interactions energy: -236.392
where: short stacking energy: -102.154
Base-Backbone interact. energy: -0.802
local terms energy: -111.494990
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -19.850
flat angles C4'-P-C4' energy: -23.141
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -24.873
Dist. restrs. and SS energy: 8.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -340.467292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.467292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.302900 (E_RNA)
where:
Base-Base interactions energy: -235.061
where: short stacking energy: -78.070
Base-Backbone interact. energy: -1.944
local terms energy: -111.065743
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -26.622
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -25.069
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -318.743840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.743840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.081560 (E_RNA)
where:
Base-Base interactions energy: -222.197
where: short stacking energy: -87.557
Base-Backbone interact. energy: 0.720
local terms energy: -103.604040
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -21.188
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -23.415
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -479.923989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.923989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.284008 (E_RNA)
where:
Base-Base interactions energy: -341.556
where: short stacking energy: -146.983
Base-Backbone interact. energy: -0.285
local terms energy: -145.443103
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -42.202
Dist. restrs. and SS energy: 7.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -470.234425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.234425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.630995 (E_RNA)
where:
Base-Base interactions energy: -331.441
where: short stacking energy: -146.785
Base-Backbone interact. energy: -0.197
local terms energy: -138.993386
where:
bonds (distance) C4'-P energy: -31.157
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -34.039
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -398.555099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.555099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.739942 (E_RNA)
where:
Base-Base interactions energy: -276.228
where: short stacking energy: -119.787
Base-Backbone interact. energy: -0.531
local terms energy: -131.981049
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -21.695
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -24.714
tors. eta vs tors. theta energy: -27.913
Dist. restrs. and SS energy: 10.185 (S_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: 122
Temperature: 1.092857
Total energy: -412.413767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.413767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.484309 (E_RNA)
where:
Base-Base interactions energy: -290.446
where: short stacking energy: -114.188
Base-Backbone interact. energy: -0.878
local terms energy: -125.736414
where:
bonds (distance) C4'-P energy: -23.995
bonds (distance) P-C4' energy: -21.513
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -26.077
Dist. restrs. and SS energy: 4.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -371.145782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.145782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.077435 (E_RNA)
where:
Base-Base interactions energy: -265.984
where: short stacking energy: -95.988
Base-Backbone interact. energy: -0.033
local terms energy: -106.060108
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -20.754
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: -14.468
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -363.180385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.107538 (E_RNA)
where:
Base-Base interactions energy: -251.763
where: short stacking energy: -95.987
Base-Backbone interact. energy: -0.817
local terms energy: -115.527732
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -34.145
flat angles C4'-P-C4' energy: -22.122
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -20.233
Dist. restrs. and SS energy: 4.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -369.925850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.925850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.733339 (E_RNA)
where:
Base-Base interactions energy: -256.022
where: short stacking energy: -110.649
Base-Backbone interact. energy: -0.131
local terms energy: -115.580897
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -27.187
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -300.825846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.825846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.230556 (E_RNA)
where:
Base-Base interactions energy: -227.952
where: short stacking energy: -100.418
Base-Backbone interact. energy: -0.513
local terms energy: -89.026206
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -22.396
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -16.130
Dist. restrs. and SS energy: 15.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -487.643429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.643429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.393098 (E_RNA)
where:
Base-Base interactions energy: -346.016
where: short stacking energy: -154.694
Base-Backbone interact. energy: -1.108
local terms energy: -148.698609
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -40.314
Dist. restrs. and SS energy: 7.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -471.995370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.995370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.176191 (E_RNA)
where:
Base-Base interactions energy: -340.558
where: short stacking energy: -146.992
Base-Backbone interact. energy: 0.332
local terms energy: -131.950041
where:
bonds (distance) C4'-P energy: -20.483
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -32.155
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -392.710941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.953041 (E_RNA)
where:
Base-Base interactions energy: -274.901
where: short stacking energy: -116.926
Base-Backbone interact. energy: 0.498
local terms energy: -128.549700
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 10.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -385.690462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.690462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.155265 (E_RNA)
where:
Base-Base interactions energy: -282.989
where: short stacking energy: -110.139
Base-Backbone interact. energy: -1.381
local terms energy: -103.785606
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -24.275
flat angles P-C4'-P energy: -14.880
tors. eta vs tors. theta energy: -16.331
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -370.392511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.392511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.708029 (E_RNA)
where:
Base-Base interactions energy: -257.615
where: short stacking energy: -109.736
Base-Backbone interact. energy: 2.886
local terms energy: -117.979813
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -22.376
flat angles C4'-P-C4' energy: -26.073
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -22.579
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -368.148875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.148875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.933499 (E_RNA)
where:
Base-Base interactions energy: -270.341
where: short stacking energy: -104.154
Base-Backbone interact. energy: -0.563
local terms energy: -101.030028
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -15.220
flat angles C4'-P-C4' energy: -21.797
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -17.505
Dist. restrs. and SS energy: 3.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -336.892693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.892693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.011931 (E_RNA)
where:
Base-Base interactions energy: -243.727
where: short stacking energy: -87.626
Base-Backbone interact. energy: 0.263
local terms energy: -107.548621
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -20.896
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -18.958
Dist. restrs. and SS energy: 14.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -315.126485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.126485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.660724 (E_RNA)
where:
Base-Base interactions energy: -233.881
where: short stacking energy: -90.472
Base-Backbone interact. energy: -0.480
local terms energy: -87.299944
where:
bonds (distance) C4'-P energy: -18.820
bonds (distance) P-C4' energy: -23.086
flat angles C4'-P-C4' energy: -21.269
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -10.381
Dist. restrs. and SS energy: 6.534 (S_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: 124
Temperature: 0.900000
Total energy: -480.356000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.753996 (E_RNA)
where:
Base-Base interactions energy: -335.267
where: short stacking energy: -140.591
Base-Backbone interact. energy: -1.217
local terms energy: -151.876812
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -41.642
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -448.657388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.657388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.481144 (E_RNA)
where:
Base-Base interactions energy: -312.880
where: short stacking energy: -125.525
Base-Backbone interact. energy: -0.469
local terms energy: -136.132985
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -28.460
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -393.412115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.412115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.926447 (E_RNA)
where:
Base-Base interactions energy: -279.339
where: short stacking energy: -117.045
Base-Backbone interact. energy: -0.597
local terms energy: -118.989851
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -20.578
flat angles C4'-P-C4' energy: -22.810
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -28.043
Dist. restrs. and SS energy: 5.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -393.586981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.586981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.669853 (E_RNA)
where:
Base-Base interactions energy: -281.866
where: short stacking energy: -103.525
Base-Backbone interact. energy: -0.838
local terms energy: -111.966311
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -16.270
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -391.744216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.744216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.654289 (E_RNA)
where:
Base-Base interactions energy: -276.659
where: short stacking energy: -111.060
Base-Backbone interact. energy: -0.123
local terms energy: -119.130913
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -17.492
flat angles P-C4'-P energy: -17.913
tors. eta vs tors. theta energy: -26.865
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -373.893465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.893465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.875843 (E_RNA)
where:
Base-Base interactions energy: -259.027
where: short stacking energy: -114.330
Base-Backbone interact. energy: 0.376
local terms energy: -118.224695
where:
bonds (distance) C4'-P energy: -20.335
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -27.939
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -324.790858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.790858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.142048 (E_RNA)
where:
Base-Base interactions energy: -228.681
where: short stacking energy: -86.701
Base-Backbone interact. energy: -0.010
local terms energy: -105.451484
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -22.349
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -20.257
Dist. restrs. and SS energy: 9.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -312.202940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.202940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.660490 (E_RNA)
where:
Base-Base interactions energy: -218.511
where: short stacking energy: -91.189
Base-Backbone interact. energy: -0.884
local terms energy: -100.760459
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -21.660
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -16.621
Dist. restrs. and SS energy: 7.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -472.828089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.828089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.243953 (E_RNA)
where:
Base-Base interactions energy: -326.548
where: short stacking energy: -140.336
Base-Backbone interact. energy: -0.308
local terms energy: -154.387449
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -33.789
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -39.440
Dist. restrs. and SS energy: 8.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -461.738206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.738206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.825140 (E_RNA)
where:
Base-Base interactions energy: -324.536
where: short stacking energy: -137.898
Base-Backbone interact. energy: -0.152
local terms energy: -137.137160
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -32.521
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -404.679199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.515496 (E_RNA)
where:
Base-Base interactions energy: -284.906
where: short stacking energy: -129.516
Base-Backbone interact. energy: -0.782
local terms energy: -126.828211
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -25.149
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -29.879
Dist. restrs. and SS energy: 7.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -399.738947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.738947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.205472 (E_RNA)
where:
Base-Base interactions energy: -287.915
where: short stacking energy: -107.608
Base-Backbone interact. energy: -1.811
local terms energy: -114.479456
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -18.877
Dist. restrs. and SS energy: 4.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -363.546982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.546982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.036915 (E_RNA)
where:
Base-Base interactions energy: -264.231
where: short stacking energy: -104.182
Base-Backbone interact. energy: -0.703
local terms energy: -103.103216
where:
bonds (distance) C4'-P energy: -22.776
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -23.759
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -14.859
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -357.563037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.563037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.789880 (E_RNA)
where:
Base-Base interactions energy: -245.804
where: short stacking energy: -111.027
Base-Backbone interact. energy: -0.146
local terms energy: -115.997430
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -23.784
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -327.192646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.192646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.007680 (E_RNA)
where:
Base-Base interactions energy: -234.594
where: short stacking energy: -85.021
Base-Backbone interact. energy: -0.613
local terms energy: -97.800684
where:
bonds (distance) C4'-P energy: -16.844
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -23.699
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -13.467
Dist. restrs. and SS energy: 5.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -303.874050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.874050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.245117 (E_RNA)
where:
Base-Base interactions energy: -216.949
where: short stacking energy: -87.551
Base-Backbone interact. energy: 1.182
local terms energy: -96.777269
where:
bonds (distance) C4'-P energy: -20.948
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -17.661
flat angles P-C4'-P energy: -13.082
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -478.389805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.389805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.587850 (E_RNA)
where:
Base-Base interactions energy: -333.637
where: short stacking energy: -145.721
Base-Backbone interact. energy: 0.681
local terms energy: -145.631802
where:
bonds (distance) C4'-P energy: -32.651
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -37.987
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -449.844245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.844245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.316233 (E_RNA)
where:
Base-Base interactions energy: -305.698
where: short stacking energy: -126.460
Base-Backbone interact. energy: -0.468
local terms energy: -151.150583
where:
bonds (distance) C4'-P energy: -30.271
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -41.926
Dist. restrs. and SS energy: 7.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -396.734576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.734576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.685793 (E_RNA)
where:
Base-Base interactions energy: -286.831
where: short stacking energy: -113.339
Base-Backbone interact. energy: 1.451
local terms energy: -116.306353
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -15.186
tors. eta vs tors. theta energy: -22.448
Dist. restrs. and SS energy: 4.951 (S_DIST_RNA)
chem. 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: 1.092857
Total energy: -409.781482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.781482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.255610 (E_RNA)
where:
Base-Base interactions energy: -279.240
where: short stacking energy: -124.004
Base-Backbone interact. energy: -0.516
local terms energy: -134.499722
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -28.139
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -32.729
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -344.014000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.014000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.024007 (E_RNA)
where:
Base-Base interactions energy: -232.393
where: short stacking energy: -90.618
Base-Backbone interact. energy: -0.833
local terms energy: -113.798021
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -20.903
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -19.657
tors. eta vs tors. theta energy: -17.800
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -384.401613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.401613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.249687 (E_RNA)
where:
Base-Base interactions energy: -271.373
where: short stacking energy: -106.347
Base-Backbone interact. energy: -1.581
local terms energy: -112.404505
where:
bonds (distance) C4'-P energy: -16.058
bonds (distance) P-C4' energy: -20.146
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -27.066
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -330.743657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.743657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.001583 (E_RNA)
where:
Base-Base interactions energy: -234.513
where: short stacking energy: -89.783
Base-Backbone interact. energy: 0.238
local terms energy: -102.407700
where:
bonds (distance) C4'-P energy: -27.906
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -14.939
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -312.666199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.666199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.027294 (E_RNA)
where:
Base-Base interactions energy: -234.278
where: short stacking energy: -97.169
Base-Backbone interact. energy: -1.020
local terms energy: -90.729210
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -21.534
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -11.665
Dist. restrs. and SS energy: 13.361 (S_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: 127
Temperature: 0.900000
Total energy: -492.076258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.076258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.172329 (E_RNA)
where:
Base-Base interactions energy: -339.726
where: short stacking energy: -138.795
Base-Backbone interact. energy: 0.146
local terms energy: -152.592931
where:
bonds (distance) C4'-P energy: -29.971
bonds (distance) P-C4' energy: -32.602
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -34.615
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -461.990313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.990313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.206653 (E_RNA)
where:
Base-Base interactions energy: -325.444
where: short stacking energy: -146.285
Base-Backbone interact. energy: -0.226
local terms energy: -147.001315
where:
bonds (distance) C4'-P energy: -20.955
bonds (distance) P-C4' energy: -28.837
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 10.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -428.819307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.819307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.390687 (E_RNA)
where:
Base-Base interactions energy: -307.762
where: short stacking energy: -115.364
Base-Backbone interact. energy: -2.216
local terms energy: -120.412375
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -24.962
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -390.478917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.478917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.942231 (E_RNA)
where:
Base-Base interactions energy: -273.979
where: short stacking energy: -108.431
Base-Backbone interact. energy: -1.132
local terms energy: -120.831108
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -22.734
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -341.237166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.237166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.846611 (E_RNA)
where:
Base-Base interactions energy: -247.362
where: short stacking energy: -100.025
Base-Backbone interact. energy: -0.267
local terms energy: -98.524170
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -23.307
flat angles C4'-P-C4' energy: -21.604
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -18.839
Dist. restrs. and SS energy: 4.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -362.801691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.663538 (E_RNA)
where:
Base-Base interactions energy: -262.355
where: short stacking energy: -101.801
Base-Backbone interact. energy: -0.076
local terms energy: -105.229181
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -17.287
tors. eta vs tors. theta energy: -13.818
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -308.160296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.052688 (E_RNA)
where:
Base-Base interactions energy: -206.454
where: short stacking energy: -87.623
Base-Backbone interact. energy: -1.880
local terms energy: -106.719515
where:
bonds (distance) C4'-P energy: -20.988
bonds (distance) P-C4' energy: -26.065
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -22.247
Dist. restrs. and SS energy: 6.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -331.144007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.144007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.358649 (E_RNA)
where:
Base-Base interactions energy: -240.060
where: short stacking energy: -104.183
Base-Backbone interact. energy: 0.199
local terms energy: -103.497483
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -17.941
flat angles C4'-P-C4' energy: -23.552
flat angles P-C4'-P energy: -7.602
tors. eta vs tors. theta energy: -25.369
Dist. restrs. and SS energy: 12.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -467.723285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.723285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.998929 (E_RNA)
where:
Base-Base interactions energy: -323.858
where: short stacking energy: -136.320
Base-Backbone interact. energy: 1.201
local terms energy: -145.341747
where:
bonds (distance) C4'-P energy: -28.158
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -33.162
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -451.316728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.316728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.769954 (E_RNA)
where:
Base-Base interactions energy: -318.932
where: short stacking energy: -136.896
Base-Backbone interact. energy: -0.237
local terms energy: -141.600564
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -41.278
Dist. restrs. and SS energy: 9.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -428.953490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.953490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.434867 (E_RNA)
where:
Base-Base interactions energy: -300.626
where: short stacking energy: -111.038
Base-Backbone interact. energy: -0.838
local terms energy: -128.970699
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -31.094
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -18.920
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -408.444108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.444108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.321434 (E_RNA)
where:
Base-Base interactions energy: -279.362
where: short stacking energy: -114.857
Base-Backbone interact. energy: -0.231
local terms energy: -131.728429
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -27.055
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -368.381827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.381827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.525243 (E_RNA)
where:
Base-Base interactions energy: -262.466
where: short stacking energy: -109.016
Base-Backbone interact. energy: 1.874
local terms energy: -113.982600
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -26.674
flat angles C4'-P-C4' energy: -19.168
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -20.322
Dist. restrs. and SS energy: 6.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -346.817315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.817315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.620991 (E_RNA)
where:
Base-Base interactions energy: -253.402
where: short stacking energy: -106.599
Base-Backbone interact. energy: 0.607
local terms energy: -97.826143
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -18.266
flat angles P-C4'-P energy: -9.733
tors. eta vs tors. theta energy: -17.916
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -332.496235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.496235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.259392 (E_RNA)
where:
Base-Base interactions energy: -225.059
where: short stacking energy: -88.815
Base-Backbone interact. energy: -1.101
local terms energy: -111.098855
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -14.508
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -283.011158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.011158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.047335 (E_RNA)
where:
Base-Base interactions energy: -209.928
where: short stacking energy: -89.048
Base-Backbone interact. energy: -0.607
local terms energy: -77.512085
where:
bonds (distance) C4'-P energy: -13.279
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -7.291
Dist. restrs. and SS energy: 5.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -468.076001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.076001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.269873 (E_RNA)
where:
Base-Base interactions energy: -323.615
where: short stacking energy: -139.077
Base-Backbone interact. energy: -0.578
local terms energy: -144.076940
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -36.095
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -27.189
tors. eta vs tors. theta energy: -29.221
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -438.565888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.565888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.885149 (E_RNA)
where:
Base-Base interactions energy: -317.058
where: short stacking energy: -118.214
Base-Backbone interact. energy: -1.629
local terms energy: -121.197875
where:
bonds (distance) C4'-P energy: -23.016
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -22.476
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -451.602610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.602610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.874219 (E_RNA)
where:
Base-Base interactions energy: -320.880
where: short stacking energy: -140.414
Base-Backbone interact. energy: -0.353
local terms energy: -139.641153
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -21.892
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -41.747
Dist. restrs. and SS energy: 9.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -411.926496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.926496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.239120 (E_RNA)
where:
Base-Base interactions energy: -283.780
where: short stacking energy: -112.866
Base-Backbone interact. energy: 1.046
local terms energy: -131.505101
where:
bonds (distance) C4'-P energy: -25.686
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -22.700
flat angles P-C4'-P energy: -24.911
tors. eta vs tors. theta energy: -29.301
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -348.776802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.776802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.820137 (E_RNA)
where:
Base-Base interactions energy: -243.900
where: short stacking energy: -93.888
Base-Backbone interact. energy: -0.074
local terms energy: -110.786756
where:
bonds (distance) C4'-P energy: -20.094
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -21.419
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -20.307
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.941 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -352.269781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.269781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.707365 (E_RNA)
where:
Base-Base interactions energy: -265.710
where: short stacking energy: -96.220
Base-Backbone interact. energy: -0.463
local terms energy: -90.534565
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -19.335
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -14.468
Dist. restrs. and SS energy: 4.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -349.413675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.413675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.966154 (E_RNA)
where:
Base-Base interactions energy: -236.295
where: short stacking energy: -93.445
Base-Backbone interact. energy: -0.140
local terms energy: -117.487074
where:
bonds (distance) C4'-P energy: -20.359
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -31.892
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -23.862
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -333.354459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.354459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.703961 (E_RNA)
where:
Base-Base interactions energy: -229.455
where: short stacking energy: -92.424
Base-Backbone interact. energy: -0.532
local terms energy: -108.820745
where:
bonds (distance) C4'-P energy: -21.932
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -20.536
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -16.840
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -469.594006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.594006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.662936 (E_RNA)
where:
Base-Base interactions energy: -332.137
where: short stacking energy: -140.041
Base-Backbone interact. energy: 0.214
local terms energy: -137.740562
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -29.833
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -427.659802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.659802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.305261 (E_RNA)
where:
Base-Base interactions energy: -296.289
where: short stacking energy: -115.161
Base-Backbone interact. energy: 0.240
local terms energy: -132.255548
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -32.342
flat angles C4'-P-C4' energy: -31.044
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -20.233
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -447.838475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.838475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.341788 (E_RNA)
where:
Base-Base interactions energy: -313.577
where: short stacking energy: -135.022
Base-Backbone interact. energy: -0.438
local terms energy: -142.327502
where:
bonds (distance) C4'-P energy: -21.344
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -38.049
Dist. restrs. and SS energy: 8.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -382.677666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.677666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.703467 (E_RNA)
where:
Base-Base interactions energy: -265.786
where: short stacking energy: -110.807
Base-Backbone interact. energy: -0.402
local terms energy: -118.515705
where:
bonds (distance) C4'-P energy: -19.365
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -28.488
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -29.147
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -348.700413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.700413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.513309 (E_RNA)
where:
Base-Base interactions energy: -233.120
where: short stacking energy: -92.211
Base-Backbone interact. energy: -2.180
local terms energy: -124.213539
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -22.146
Dist. restrs. and SS energy: 10.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -378.155417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.155417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.396036 (E_RNA)
where:
Base-Base interactions energy: -256.676
where: short stacking energy: -110.090
Base-Backbone interact. energy: 0.678
local terms energy: -128.923795
where:
bonds (distance) C4'-P energy: -33.383
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -16.119
tors. eta vs tors. theta energy: -26.502
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -337.171344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.171344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.442477 (E_RNA)
where:
Base-Base interactions energy: -228.912
where: short stacking energy: -93.658
Base-Backbone interact. energy: 0.376
local terms energy: -112.955721
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -22.627
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -18.247
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -303.510758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.510758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.680571 (E_RNA)
where:
Base-Base interactions energy: -205.289
where: short stacking energy: -78.448
Base-Backbone interact. energy: -2.003
local terms energy: -105.387925
where:
bonds (distance) C4'-P energy: -20.214
bonds (distance) P-C4' energy: -26.940
flat angles C4'-P-C4' energy: -23.645
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -12.987
Dist. restrs. and SS energy: 9.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -461.024099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.024099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.745785 (E_RNA)
where:
Base-Base interactions energy: -317.127
where: short stacking energy: -133.689
Base-Backbone interact. energy: -0.336
local terms energy: -144.283597
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -30.613
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -444.244303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.244303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.507042 (E_RNA)
where:
Base-Base interactions energy: -312.726
where: short stacking energy: -126.136
Base-Backbone interact. energy: 2.828
local terms energy: -141.609680
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -33.607
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -435.644902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.644902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.833836 (E_RNA)
where:
Base-Base interactions energy: -305.460
where: short stacking energy: -114.093
Base-Backbone interact. energy: 0.118
local terms energy: -131.492150
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -24.904
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -25.706
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -403.857713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.857713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.480026 (E_RNA)
where:
Base-Base interactions energy: -282.101
where: short stacking energy: -113.221
Base-Backbone interact. energy: -0.018
local terms energy: -122.360964
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -27.541
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -353.187356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.187356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.683206 (E_RNA)
where:
Base-Base interactions energy: -242.471
where: short stacking energy: -98.620
Base-Backbone interact. energy: -0.132
local terms energy: -117.079457
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -20.029
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -380.573182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.573182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.459111 (E_RNA)
where:
Base-Base interactions energy: -272.722
where: short stacking energy: -109.944
Base-Backbone interact. energy: -0.634
local terms energy: -110.796300
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -23.956
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -328.964694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.964694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.910141 (E_RNA)
where:
Base-Base interactions energy: -234.300
where: short stacking energy: -91.735
Base-Backbone interact. energy: 3.990
local terms energy: -101.599592
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -29.982
flat angles C4'-P-C4' energy: -25.838
flat angles P-C4'-P energy: -9.713
tors. eta vs tors. theta energy: -17.266
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -303.346206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.346206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.241232 (E_RNA)
where:
Base-Base interactions energy: -223.458
where: short stacking energy: -89.172
Base-Backbone interact. energy: 3.363
local terms energy: -93.146240
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -20.120
Dist. restrs. and SS energy: 9.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -476.105802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.105802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.398258 (E_RNA)
where:
Base-Base interactions energy: -336.026
where: short stacking energy: -143.110
Base-Backbone interact. energy: 0.210
local terms energy: -140.582101
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -30.255
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -33.641
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -430.026404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.026404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.031174 (E_RNA)
where:
Base-Base interactions energy: -305.598
where: short stacking energy: -125.631
Base-Backbone interact. energy: -0.167
local terms energy: -131.265651
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -34.175
Dist. restrs. and SS energy: 7.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -424.338239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.338239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.575861 (E_RNA)
where:
Base-Base interactions energy: -300.981
where: short stacking energy: -116.154
Base-Backbone interact. energy: 3.624
local terms energy: -128.219467
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -21.255
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -407.868456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.868456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.128653 (E_RNA)
where:
Base-Base interactions energy: -287.762
where: short stacking energy: -120.369
Base-Backbone interact. energy: -0.276
local terms energy: -122.089904
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -9.864
tors. eta vs tors. theta energy: -28.018
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -393.868144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.868144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.448560 (E_RNA)
where:
Base-Base interactions energy: -275.754
where: short stacking energy: -111.240
Base-Backbone interact. energy: 1.331
local terms energy: -121.025719
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -25.447
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -19.204
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -334.312161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.312161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.220092 (E_RNA)
where:
Base-Base interactions energy: -222.820
where: short stacking energy: -81.475
Base-Backbone interact. energy: -0.860
local terms energy: -119.540393
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -23.319
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -21.819
Dist. restrs. and SS energy: 8.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -345.322236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.322236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.488482 (E_RNA)
where:
Base-Base interactions energy: -237.321
where: short stacking energy: -112.169
Base-Backbone interact. energy: -0.599
local terms energy: -116.568475
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -22.696
Dist. restrs. and SS energy: 9.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -313.217170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.217170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.029279 (E_RNA)
where:
Base-Base interactions energy: -222.507
where: short stacking energy: -86.854
Base-Backbone interact. energy: -1.037
local terms energy: -95.550883
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -19.506
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -12.703
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -483.389532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.389532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.490550 (E_RNA)
where:
Base-Base interactions energy: -339.742
where: short stacking energy: -135.381
Base-Backbone interact. energy: -0.109
local terms energy: -143.638982
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -33.778
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -432.322499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.020285 (E_RNA)
where:
Base-Base interactions energy: -309.912
where: short stacking energy: -113.873
Base-Backbone interact. energy: -1.789
local terms energy: -121.319359
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -25.578
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -19.981
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -437.081493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.081493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.685623 (E_RNA)
where:
Base-Base interactions energy: -316.715
where: short stacking energy: -135.245
Base-Backbone interact. energy: 0.372
local terms energy: -127.342230
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -26.770
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -36.000
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -400.086931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.086931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.042474 (E_RNA)
where:
Base-Base interactions energy: -283.390
where: short stacking energy: -118.290
Base-Backbone interact. energy: -0.482
local terms energy: -125.773151
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -27.621
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -22.627
Dist. restrs. and SS energy: 3.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.602 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -394.358448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.358448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.566408 (E_RNA)
where:
Base-Base interactions energy: -274.416
where: short stacking energy: -115.945
Base-Backbone interact. energy: -0.397
local terms energy: -120.752995
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -13.069
tors. eta vs tors. theta energy: -24.899
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -337.317567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.317567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.429792 (E_RNA)
where:
Base-Base interactions energy: -230.641
where: short stacking energy: -104.584
Base-Backbone interact. energy: -0.352
local terms energy: -115.192447
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -25.661
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -27.052
Dist. restrs. and SS energy: 8.112 (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: 2
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -335.561370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.561370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.410816 (E_RNA)
where:
Base-Base interactions energy: -244.296
where: short stacking energy: -89.294
Base-Backbone interact. energy: -0.677
local terms energy: -98.437863
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -10.052
tors. eta vs tors. theta energy: -13.844
Dist. restrs. and SS energy: 7.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -293.509923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.509923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.962241 (E_RNA)
where:
Base-Base interactions energy: -211.246
where: short stacking energy: -88.281
Base-Backbone interact. energy: -0.433
local terms energy: -92.283077
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -14.098
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -12.199
Dist. restrs. and SS energy: 10.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -468.796963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.796963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.207240 (E_RNA)
where:
Base-Base interactions energy: -329.152
where: short stacking energy: -138.913
Base-Backbone interact. energy: -0.108
local terms energy: -139.947209
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -33.793
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -32.129
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -439.469382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.469382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.503147 (E_RNA)
where:
Base-Base interactions energy: -304.956
where: short stacking energy: -119.405
Base-Backbone interact. energy: -1.066
local terms energy: -134.481127
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -25.945
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -441.399621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.399621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.009991 (E_RNA)
where:
Base-Base interactions energy: -316.111
where: short stacking energy: -127.149
Base-Backbone interact. energy: -0.941
local terms energy: -131.957744
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -30.662
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -33.309
Dist. restrs. and SS energy: 7.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -397.197523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.197523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.237569 (E_RNA)
where:
Base-Base interactions energy: -283.055
where: short stacking energy: -103.367
Base-Backbone interact. energy: -0.156
local terms energy: -115.053608
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -21.453
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -369.058737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.805800 (E_RNA)
where:
Base-Base interactions energy: -267.426
where: short stacking energy: -114.225
Base-Backbone interact. energy: -0.437
local terms energy: -106.997771
where:
bonds (distance) C4'-P energy: -13.329
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -23.837
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -20.356
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -362.354354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.354354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.105340 (E_RNA)
where:
Base-Base interactions energy: -254.075
where: short stacking energy: -110.464
Base-Backbone interact. energy: -1.340
local terms energy: -115.689947
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -24.793
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -21.765
Dist. restrs. and SS energy: 8.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -313.561627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.477747 (E_RNA)
where:
Base-Base interactions energy: -223.509
where: short stacking energy: -89.212
Base-Backbone interact. energy: -1.061
local terms energy: -96.908309
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -23.215
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -10.030
Dist. restrs. and SS energy: 7.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -322.612130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.612130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.466041 (E_RNA)
where:
Base-Base interactions energy: -235.144
where: short stacking energy: -87.961
Base-Backbone interact. energy: 2.222
local terms energy: -92.543835
where:
bonds (distance) C4'-P energy: -16.356
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -23.176
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -12.737
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -482.085403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.085403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.332223 (E_RNA)
where:
Base-Base interactions energy: -345.104
where: short stacking energy: -149.324
Base-Backbone interact. energy: 5.251
local terms energy: -142.479325
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -33.199
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -449.416922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.416922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.084934 (E_RNA)
where:
Base-Base interactions energy: -321.005
where: short stacking energy: -121.451
Base-Backbone interact. energy: -0.611
local terms energy: -128.468150
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -28.081
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -445.375586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.375586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.039370 (E_RNA)
where:
Base-Base interactions energy: -314.261
where: short stacking energy: -135.323
Base-Backbone interact. energy: 1.425
local terms energy: -140.202738
where:
bonds (distance) C4'-P energy: -31.877
bonds (distance) P-C4' energy: -31.799
flat angles C4'-P-C4' energy: -20.464
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -35.582
Dist. restrs. and SS energy: 7.664 (S_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: 1.092857
Total energy: -354.524204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.524204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.018825 (E_RNA)
where:
Base-Base interactions energy: -246.025
where: short stacking energy: -94.739
Base-Backbone interact. energy: 0.464
local terms energy: -112.457075
where:
bonds (distance) C4'-P energy: -19.009
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -18.353
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -381.425741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.425741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.020957 (E_RNA)
where:
Base-Base interactions energy: -264.578
where: short stacking energy: -93.744
Base-Backbone interact. energy: -0.426
local terms energy: -118.017147
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -19.917
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -339.667833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.667833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.007925 (E_RNA)
where:
Base-Base interactions energy: -236.097
where: short stacking energy: -99.354
Base-Backbone interact. energy: -0.325
local terms energy: -109.585751
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -21.665
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -23.548
Dist. restrs. and SS energy: 6.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -293.688104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.688104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.143117 (E_RNA)
where:
Base-Base interactions energy: -198.765
where: short stacking energy: -76.180
Base-Backbone interact. energy: -1.224
local terms energy: -104.154351
where:
bonds (distance) C4'-P energy: -29.652
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -24.707
flat angles P-C4'-P energy: -4.446
tors. eta vs tors. theta energy: -16.392
Dist. restrs. and SS energy: 10.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -328.770079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.205921 (E_RNA)
where:
Base-Base interactions energy: -227.254
where: short stacking energy: -85.047
Base-Backbone interact. energy: -1.627
local terms energy: -111.324643
where:
bonds (distance) C4'-P energy: -24.560
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -17.522
Dist. restrs. and SS energy: 11.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -484.693495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.693495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.995570 (E_RNA)
where:
Base-Base interactions energy: -340.385
where: short stacking energy: -150.096
Base-Backbone interact. energy: -0.789
local terms energy: -143.822247
where:
bonds (distance) C4'-P energy: -27.979
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -35.332
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -443.545499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.702910 (E_RNA)
where:
Base-Base interactions energy: -314.897
where: short stacking energy: -111.824
Base-Backbone interact. energy: -1.310
local terms energy: -127.496328
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -25.233
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -26.257
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -448.791231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.791231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.014122 (E_RNA)
where:
Base-Base interactions energy: -306.405
where: short stacking energy: -128.035
Base-Backbone interact. energy: -0.364
local terms energy: -149.245016
where:
bonds (distance) C4'-P energy: -24.494
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -35.568
Dist. restrs. and SS energy: 7.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -351.329069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.329069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.015360 (E_RNA)
where:
Base-Base interactions energy: -245.289
where: short stacking energy: -100.711
Base-Backbone interact. energy: -0.545
local terms energy: -109.181196
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -19.922
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -367.467049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.467049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.034349 (E_RNA)
where:
Base-Base interactions energy: -245.639
where: short stacking energy: -110.254
Base-Backbone interact. energy: -0.295
local terms energy: -127.100979
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -28.979
Dist. restrs. and SS energy: 5.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -360.645554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.645554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.001356 (E_RNA)
where:
Base-Base interactions energy: -247.065
where: short stacking energy: -90.296
Base-Backbone interact. energy: -0.261
local terms energy: -118.364994
where:
bonds (distance) C4'-P energy: -24.805
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -29.730
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -11.365
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -331.961500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.961500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.831488 (E_RNA)
where:
Base-Base interactions energy: -239.707
where: short stacking energy: -99.777
Base-Backbone interact. energy: -1.531
local terms energy: -96.592990
where:
bonds (distance) C4'-P energy: -20.182
bonds (distance) P-C4' energy: -15.933
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -21.301
Dist. restrs. and SS energy: 5.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -291.672828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.672828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.361551 (E_RNA)
where:
Base-Base interactions energy: -204.175
where: short stacking energy: -75.190
Base-Backbone interact. energy: -0.718
local terms energy: -94.915191
where:
bonds (distance) C4'-P energy: -22.370
bonds (distance) P-C4' energy: -26.472
flat angles C4'-P-C4' energy: -15.143
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -13.494
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -476.542029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.542029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.839747 (E_RNA)
where:
Base-Base interactions energy: -331.661
where: short stacking energy: -138.910
Base-Backbone interact. energy: 0.146
local terms energy: -145.324748
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -444.532316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.532316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.019561 (E_RNA)
where:
Base-Base interactions energy: -316.109
where: short stacking energy: -116.852
Base-Backbone interact. energy: -0.144
local terms energy: -129.766033
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -28.331
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -447.499690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.499690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.790005 (E_RNA)
where:
Base-Base interactions energy: -313.880
where: short stacking energy: -130.711
Base-Backbone interact. energy: -0.220
local terms energy: -139.690556
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -37.031
Dist. restrs. and SS energy: 6.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -375.900208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.985496 (E_RNA)
where:
Base-Base interactions energy: -254.067
where: short stacking energy: -106.070
Base-Backbone interact. energy: -0.155
local terms energy: -127.763644
where:
bonds (distance) C4'-P energy: -19.741
bonds (distance) P-C4' energy: -29.941
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -27.547
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -375.698859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.698859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.054320 (E_RNA)
where:
Base-Base interactions energy: -257.013
where: short stacking energy: -96.003
Base-Backbone interact. energy: 1.638
local terms energy: -124.864245
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -23.126
Dist. restrs. and SS energy: 4.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -378.969988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.969988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.161190 (E_RNA)
where:
Base-Base interactions energy: -266.757
where: short stacking energy: -100.463
Base-Backbone interact. energy: -2.463
local terms energy: -113.189367
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -23.767
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -17.667
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -323.571024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.571024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.219013 (E_RNA)
where:
Base-Base interactions energy: -232.557
where: short stacking energy: -86.859
Base-Backbone interact. energy: -1.552
local terms energy: -97.110549
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -14.750
Dist. restrs. and SS energy: 7.648 (S_DIST_RNA)
chem. 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: 1.350000
Total energy: -304.702505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.702505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.658518 (E_RNA)
where:
Base-Base interactions energy: -204.050
where: short stacking energy: -73.308
Base-Backbone interact. energy: -0.952
local terms energy: -107.655652
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -34.745
flat angles C4'-P-C4' energy: -13.341
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -14.758
Dist. restrs. and SS energy: 7.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -475.955861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.955861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.568683 (E_RNA)
where:
Base-Base interactions energy: -329.445
where: short stacking energy: -141.289
Base-Backbone interact. energy: 0.342
local terms energy: -147.465825
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -35.382
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -36.223
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -458.538259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.538259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.272294 (E_RNA)
where:
Base-Base interactions energy: -317.407
where: short stacking energy: -125.071
Base-Backbone interact. energy: -2.503
local terms energy: -140.362042
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -32.524
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -454.597665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.597665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.259016 (E_RNA)
where:
Base-Base interactions energy: -319.569
where: short stacking energy: -144.627
Base-Backbone interact. energy: -0.432
local terms energy: -141.257780
where:
bonds (distance) C4'-P energy: -31.544
bonds (distance) P-C4' energy: -25.755
flat angles C4'-P-C4' energy: -26.399
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -37.312
Dist. restrs. and SS energy: 6.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -375.790288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.790288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.825893 (E_RNA)
where:
Base-Base interactions energy: -261.212
where: short stacking energy: -108.419
Base-Backbone interact. energy: -0.419
local terms energy: -124.195100
where:
bonds (distance) C4'-P energy: -30.921
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -31.980
Dist. restrs. and SS energy: 10.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -372.489590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.489590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.108286 (E_RNA)
where:
Base-Base interactions energy: -273.930
where: short stacking energy: -102.840
Base-Backbone interact. energy: 0.055
local terms energy: -104.233409
where:
bonds (distance) C4'-P energy: -24.705
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -21.208
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -15.420
Dist. restrs. and SS energy: 5.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -359.225796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.225796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.776357 (E_RNA)
where:
Base-Base interactions energy: -258.503
where: short stacking energy: -99.698
Base-Backbone interact. energy: -0.208
local terms energy: -104.550265
where:
bonds (distance) C4'-P energy: -18.562
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -25.598
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -19.662
Dist. restrs. and SS energy: 3.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -294.780618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.780618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.934243 (E_RNA)
where:
Base-Base interactions energy: -206.144
where: short stacking energy: -80.304
Base-Backbone interact. energy: -0.694
local terms energy: -101.882001
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -19.060
Dist. restrs. and SS energy: 11.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -306.581839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.581839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.911442 (E_RNA)
where:
Base-Base interactions energy: -213.385
where: short stacking energy: -84.182
Base-Backbone interact. energy: -0.892
local terms energy: -101.634357
where:
bonds (distance) C4'-P energy: -20.925
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -18.795
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 9.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -475.397872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.397872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.447047 (E_RNA)
where:
Base-Base interactions energy: -334.428
where: short stacking energy: -140.961
Base-Backbone interact. energy: -0.190
local terms energy: -140.828710
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -22.447
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -31.968
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -458.537183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.537183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.495605 (E_RNA)
where:
Base-Base interactions energy: -323.551
where: short stacking energy: -134.217
Base-Backbone interact. energy: -0.357
local terms energy: -141.588067
where:
bonds (distance) C4'-P energy: -31.455
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -36.774
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -434.544073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.769075 (E_RNA)
where:
Base-Base interactions energy: -302.429
where: short stacking energy: -109.098
Base-Backbone interact. energy: 0.026
local terms energy: -133.366089
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -25.887
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -382.975859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.975859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.083382 (E_RNA)
where:
Base-Base interactions energy: -273.305
where: short stacking energy: -105.490
Base-Backbone interact. energy: -0.341
local terms energy: -111.437102
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -21.547
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -354.857266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.857266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.600806 (E_RNA)
where:
Base-Base interactions energy: -256.852
where: short stacking energy: -109.795
Base-Backbone interact. energy: -1.645
local terms energy: -102.103582
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -21.257
Dist. restrs. and SS energy: 5.744 (S_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: 139
Temperature: 1.221429
Total energy: -354.535540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.535540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.925643 (E_RNA)
where:
Base-Base interactions energy: -242.675
where: short stacking energy: -104.163
Base-Backbone interact. energy: -0.729
local terms energy: -117.522306
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -15.985
tors. eta vs tors. theta energy: -21.061
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -317.094702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.094702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.724515 (E_RNA)
where:
Base-Base interactions energy: -231.284
where: short stacking energy: -85.835
Base-Backbone interact. energy: -0.226
local terms energy: -94.214524
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -18.756
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -16.169
Dist. restrs. and SS energy: 8.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -344.464824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.464824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.698459 (E_RNA)
where:
Base-Base interactions energy: -245.609
where: short stacking energy: -88.295
Base-Backbone interact. energy: -2.414
local terms energy: -102.674720
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -26.251
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -18.682
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -490.795180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.795180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.898257 (E_RNA)
where:
Base-Base interactions energy: -340.887
where: short stacking energy: -146.083
Base-Backbone interact. energy: 0.148
local terms energy: -150.159046
where:
bonds (distance) C4'-P energy: -31.405
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -26.397
tors. eta vs tors. theta energy: -34.046
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -460.685196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.685196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.589512 (E_RNA)
where:
Base-Base interactions energy: -330.258
where: short stacking energy: -138.827
Base-Backbone interact. energy: 0.453
local terms energy: -136.784664
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -26.289
tors. eta vs tors. theta energy: -40.495
Dist. restrs. and SS energy: 5.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -443.838186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.838186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.358121 (E_RNA)
where:
Base-Base interactions energy: -316.207
where: short stacking energy: -116.475
Base-Backbone interact. energy: 1.130
local terms energy: -130.281607
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -28.803
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -396.005788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.005788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.522988 (E_RNA)
where:
Base-Base interactions energy: -278.493
where: short stacking energy: -105.858
Base-Backbone interact. energy: -0.540
local terms energy: -119.489946
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -17.725
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -384.808105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.808105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.495379 (E_RNA)
where:
Base-Base interactions energy: -280.766
where: short stacking energy: -114.296
Base-Backbone interact. energy: -0.596
local terms energy: -109.132785
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -23.921
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -23.028
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -345.508863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.508863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.612936 (E_RNA)
where:
Base-Base interactions energy: -240.315
where: short stacking energy: -100.386
Base-Backbone interact. energy: -0.053
local terms energy: -113.244893
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -23.866
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -20.487
Dist. restrs. and SS energy: 8.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -337.006069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.006069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.943142 (E_RNA)
where:
Base-Base interactions energy: -230.586
where: short stacking energy: -92.852
Base-Backbone interact. energy: -1.025
local terms energy: -112.331590
where:
bonds (distance) C4'-P energy: -31.603
bonds (distance) P-C4' energy: -24.836
flat angles C4'-P-C4' energy: -24.403
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -17.503
Dist. restrs. and SS energy: 6.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -293.181806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.181806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.305555 (E_RNA)
where:
Base-Base interactions energy: -203.045
where: short stacking energy: -83.386
Base-Backbone interact. energy: 1.177
local terms energy: -103.533433
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -25.122
flat angles C4'-P-C4' energy: -22.961
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -16.767
Dist. restrs. and SS energy: 11.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -495.155312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.155312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.425086 (E_RNA)
where:
Base-Base interactions energy: -345.885
where: short stacking energy: -137.480
Base-Backbone interact. energy: -0.716
local terms energy: -148.824117
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -34.823
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -462.863962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.863962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.570087 (E_RNA)
where:
Base-Base interactions energy: -325.231
where: short stacking energy: -139.801
Base-Backbone interact. energy: -1.087
local terms energy: -144.252660
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -25.335
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -37.527
Dist. restrs. and SS energy: 7.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -436.665651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.665651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.749917 (E_RNA)
where:
Base-Base interactions energy: -317.749
where: short stacking energy: -117.187
Base-Backbone interact. energy: 0.310
local terms energy: -119.310896
where:
bonds (distance) C4'-P energy: -26.354
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -25.729
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -29.126
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -367.801220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.801220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.115315 (E_RNA)
where:
Base-Base interactions energy: -249.564
where: short stacking energy: -98.231
Base-Backbone interact. energy: -0.555
local terms energy: -123.269827
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -21.265
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -24.369
Dist. restrs. and SS energy: 5.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -369.563293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.563293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.769187 (E_RNA)
where:
Base-Base interactions energy: -265.155
where: short stacking energy: -110.231
Base-Backbone interact. energy: -1.604
local terms energy: -106.889228
where:
bonds (distance) C4'-P energy: -23.687
bonds (distance) P-C4' energy: -18.694
flat angles C4'-P-C4' energy: -24.036
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -23.503
Dist. restrs. and SS energy: 3.206 (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: 3
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -356.896569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.896569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.704182 (E_RNA)
where:
Base-Base interactions energy: -245.000
where: short stacking energy: -106.023
Base-Backbone interact. energy: -1.070
local terms energy: -117.633535
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -16.164
tors. eta vs tors. theta energy: -18.396
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -356.409446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.409446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.734437 (E_RNA)
where:
Base-Base interactions energy: -263.325
where: short stacking energy: -98.585
Base-Backbone interact. energy: -1.095
local terms energy: -94.417426
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -17.971
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -297.929098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.140314 (E_RNA)
where:
Base-Base interactions energy: -210.039
where: short stacking energy: -83.889
Base-Backbone interact. energy: -1.330
local terms energy: -97.311936
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -26.770
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -6.581
Dist. restrs. and SS energy: 10.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -468.790656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.790656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.859756 (E_RNA)
where:
Base-Base interactions energy: -324.913
where: short stacking energy: -140.559
Base-Backbone interact. energy: -0.291
local terms energy: -149.656257
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -27.093
tors. eta vs tors. theta energy: -37.552
Dist. restrs. and SS energy: 6.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -465.379981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.379981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.666869 (E_RNA)
where:
Base-Base interactions energy: -325.591
where: short stacking energy: -144.765
Base-Backbone interact. energy: -0.271
local terms energy: -139.804154
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -33.751
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -30.257
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -418.105555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.105555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.118920 (E_RNA)
where:
Base-Base interactions energy: -291.707
where: short stacking energy: -109.357
Base-Backbone interact. energy: -0.881
local terms energy: -126.531490
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -25.403
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -23.539
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -366.449193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.449193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.348437 (E_RNA)
where:
Base-Base interactions energy: -257.149
where: short stacking energy: -98.216
Base-Backbone interact. energy: -0.564
local terms energy: -113.635325
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -23.304
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -18.839
Dist. restrs. and SS energy: 4.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -369.223812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.223812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.286086 (E_RNA)
where:
Base-Base interactions energy: -250.984
where: short stacking energy: -97.115
Base-Backbone interact. energy: 1.038
local terms energy: -122.340059
where:
bonds (distance) C4'-P energy: -29.690
bonds (distance) P-C4' energy: -28.689
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -24.011
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -344.311500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.311500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.415267 (E_RNA)
where:
Base-Base interactions energy: -253.548
where: short stacking energy: -96.030
Base-Backbone interact. energy: 1.757
local terms energy: -95.624525
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -19.229
flat angles P-C4'-P energy: -9.047
tors. eta vs tors. theta energy: -15.474
Dist. restrs. and SS energy: 3.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -361.496293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.187928 (E_RNA)
where:
Base-Base interactions energy: -253.730
where: short stacking energy: -97.432
Base-Backbone interact. energy: -1.000
local terms energy: -109.457523
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -14.124
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -324.556575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.861513 (E_RNA)
where:
Base-Base interactions energy: -226.564
where: short stacking energy: -95.485
Base-Backbone interact. energy: -0.424
local terms energy: -100.874367
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -21.818
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -15.285
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -484.763187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.763187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.950844 (E_RNA)
where:
Base-Base interactions energy: -343.131
where: short stacking energy: -142.533
Base-Backbone interact. energy: -0.762
local terms energy: -148.057626
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -39.484
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -458.593679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.593679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.020537 (E_RNA)
where:
Base-Base interactions energy: -322.993
where: short stacking energy: -132.277
Base-Backbone interact. energy: -0.328
local terms energy: -135.699414
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -25.579
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -34.033
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -431.575237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.575237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.678262 (E_RNA)
where:
Base-Base interactions energy: -296.013
where: short stacking energy: -117.839
Base-Backbone interact. energy: -1.171
local terms energy: -135.493516
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -28.078
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -371.980355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.980355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.842244 (E_RNA)
where:
Base-Base interactions energy: -257.576
where: short stacking energy: -98.632
Base-Backbone interact. energy: 0.955
local terms energy: -118.221260
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -33.984
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -16.317
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -357.410384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.410384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.468508 (E_RNA)
where:
Base-Base interactions energy: -260.657
where: short stacking energy: -101.433
Base-Backbone interact. energy: -0.405
local terms energy: -101.407227
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -14.788
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -18.386
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -354.319651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.319651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.345423 (E_RNA)
where:
Base-Base interactions energy: -251.118
where: short stacking energy: -95.059
Base-Backbone interact. energy: -0.888
local terms energy: -104.339201
where:
bonds (distance) C4'-P energy: -16.935
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -15.555
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -335.145667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.145667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.322794 (E_RNA)
where:
Base-Base interactions energy: -239.175
where: short stacking energy: -97.762
Base-Backbone interact. energy: -0.263
local terms energy: -99.884501
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -24.337
flat angles P-C4'-P energy: -4.537
tors. eta vs tors. theta energy: -18.161
Dist. restrs. and SS energy: 4.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -329.286434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.286434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.484220 (E_RNA)
where:
Base-Base interactions energy: -225.020
where: short stacking energy: -89.673
Base-Backbone interact. energy: -0.186
local terms energy: -112.113085
where:
bonds (distance) C4'-P energy: -23.960
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -22.924
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -22.154
Dist. restrs. and SS energy: 7.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -472.576751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.576751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.463577 (E_RNA)
where:
Base-Base interactions energy: -338.545
where: short stacking energy: -144.553
Base-Backbone interact. energy: -0.501
local terms energy: -140.417035
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -31.537
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -38.435
Dist. restrs. and SS energy: 6.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -474.387149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.387149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.650621 (E_RNA)
where:
Base-Base interactions energy: -340.924
where: short stacking energy: -139.293
Base-Backbone interact. energy: -0.710
local terms energy: -133.017376
where:
bonds (distance) C4'-P energy: -13.258
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -35.990
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -427.569222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.569222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.786058 (E_RNA)
where:
Base-Base interactions energy: -297.061
where: short stacking energy: -106.542
Base-Backbone interact. energy: -1.177
local terms energy: -130.548348
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -26.314
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -359.609731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.609731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.626025 (E_RNA)
where:
Base-Base interactions energy: -249.061
where: short stacking energy: -99.904
Base-Backbone interact. energy: -0.319
local terms energy: -115.246486
where:
bonds (distance) C4'-P energy: -27.963
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -19.276
flat angles P-C4'-P energy: -15.974
tors. eta vs tors. theta energy: -21.507
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -374.873262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.873262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.057797 (E_RNA)
where:
Base-Base interactions energy: -263.976
where: short stacking energy: -106.449
Base-Backbone interact. energy: -0.766
local terms energy: -113.315651
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -20.891
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -26.770
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -350.913763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.898494 (E_RNA)
where:
Base-Base interactions energy: -242.785
where: short stacking energy: -93.754
Base-Backbone interact. energy: -1.466
local terms energy: -111.646594
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -19.526
flat angles C4'-P-C4' energy: -22.098
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -23.240
Dist. restrs. and SS energy: 4.985 (S_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: 144
Temperature: 1.285714
Total energy: -334.650141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.559397 (E_RNA)
where:
Base-Base interactions energy: -232.024
where: short stacking energy: -97.123
Base-Backbone interact. energy: 2.569
local terms energy: -109.122510
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -19.866
Dist. restrs. and SS energy: 3.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -306.465940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.465940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.770782 (E_RNA)
where:
Base-Base interactions energy: -207.820
where: short stacking energy: -74.876
Base-Backbone interact. energy: 0.114
local terms energy: -109.952845
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -24.954
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: -18.507
Dist. restrs. and SS energy: 10.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -492.288289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.288289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.689195 (E_RNA)
where:
Base-Base interactions energy: -344.710
where: short stacking energy: -148.050
Base-Backbone interact. energy: -0.287
local terms energy: -154.692558
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -24.658
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -40.891
Dist. restrs. and SS energy: 7.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -466.835043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.835043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.088674 (E_RNA)
where:
Base-Base interactions energy: -332.393
where: short stacking energy: -143.730
Base-Backbone interact. energy: -0.592
local terms energy: -134.103333
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -34.297
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -436.281409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.281409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.733158 (E_RNA)
where:
Base-Base interactions energy: -328.767
where: short stacking energy: -122.147
Base-Backbone interact. energy: -0.385
local terms energy: -108.581162
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -3.603
tors. eta vs tors. theta energy: -24.327
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -365.241784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.241784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.379475 (E_RNA)
where:
Base-Base interactions energy: -254.420
where: short stacking energy: -111.094
Base-Backbone interact. energy: -0.984
local terms energy: -114.975564
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -25.810
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -24.429
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -371.685589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.685589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.266292 (E_RNA)
where:
Base-Base interactions energy: -259.490
where: short stacking energy: -108.811
Base-Backbone interact. energy: 0.233
local terms energy: -118.009667
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -23.604
flat angles C4'-P-C4' energy: -26.280
flat angles P-C4'-P energy: -18.296
tors. eta vs tors. theta energy: -26.536
Dist. restrs. and SS energy: 5.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -334.206093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.206093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.755939 (E_RNA)
where:
Base-Base interactions energy: -241.958
where: short stacking energy: -101.881
Base-Backbone interact. energy: -0.211
local terms energy: -103.582312
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -22.061
flat angles C4'-P-C4' energy: -15.756
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -20.323
Dist. restrs. and SS energy: 9.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -338.020661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.020661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.890459 (E_RNA)
where:
Base-Base interactions energy: -241.154
where: short stacking energy: -87.930
Base-Backbone interact. energy: -0.435
local terms energy: -103.301111
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -13.872
Dist. restrs. and SS energy: 6.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -309.534878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.534878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.608724 (E_RNA)
where:
Base-Base interactions energy: -213.479
where: short stacking energy: -90.780
Base-Backbone interact. energy: -1.540
local terms energy: -101.933932
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -23.666
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -14.808
Dist. restrs. and SS energy: 7.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -481.438382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.438382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.596249 (E_RNA)
where:
Base-Base interactions energy: -332.460
where: short stacking energy: -139.236
Base-Backbone interact. energy: -0.726
local terms energy: -148.409944
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -24.502
tors. eta vs tors. theta energy: -37.266
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -469.502459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.502459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.549806 (E_RNA)
where:
Base-Base interactions energy: -334.322
where: short stacking energy: -139.611
Base-Backbone interact. energy: -0.188
local terms energy: -142.039309
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -38.415
Dist. restrs. and SS energy: 7.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -427.917985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.917985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.367060 (E_RNA)
where:
Base-Base interactions energy: -303.622
where: short stacking energy: -115.521
Base-Backbone interact. energy: -1.005
local terms energy: -123.740847
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -26.356
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -24.508
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -388.102902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.102902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.410371 (E_RNA)
where:
Base-Base interactions energy: -266.655
where: short stacking energy: -113.584
Base-Backbone interact. energy: -0.778
local terms energy: -126.635057
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -27.178
Dist. restrs. and SS energy: 5.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -376.052452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.052452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.396336 (E_RNA)
where:
Base-Base interactions energy: -269.566
where: short stacking energy: -102.928
Base-Backbone interact. energy: 0.348
local terms energy: -112.179099
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -25.808
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -20.140
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -336.147667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.147667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.585303 (E_RNA)
where:
Base-Base interactions energy: -230.120
where: short stacking energy: -86.123
Base-Backbone interact. energy: -0.842
local terms energy: -110.326069
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -18.335
Dist. restrs. and SS energy: 3.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -311.148495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.148495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.252226 (E_RNA)
where:
Base-Base interactions energy: -235.396
where: short stacking energy: -91.380
Base-Backbone interact. energy: 1.540
local terms energy: -83.396264
where:
bonds (distance) C4'-P energy: -21.812
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -13.511
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -301.313838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.273069 (E_RNA)
where:
Base-Base interactions energy: -206.726
where: short stacking energy: -84.265
Base-Backbone interact. energy: 4.140
local terms energy: -110.017803
where:
bonds (distance) C4'-P energy: -22.530
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -20.499
Dist. restrs. and SS energy: 10.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -487.968757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.968757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.564795 (E_RNA)
where:
Base-Base interactions energy: -348.037
where: short stacking energy: -138.651
Base-Backbone interact. energy: -0.303
local terms energy: -140.224517
where:
bonds (distance) C4'-P energy: -29.856
bonds (distance) P-C4' energy: -23.651
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -35.450
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -471.385278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.385278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.372784 (E_RNA)
where:
Base-Base interactions energy: -336.217
where: short stacking energy: -139.540
Base-Backbone interact. energy: -1.220
local terms energy: -142.936050
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -36.965
Dist. restrs. and SS energy: 8.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -435.816018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.816018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.512132 (E_RNA)
where:
Base-Base interactions energy: -303.612
where: short stacking energy: -108.951
Base-Backbone interact. energy: -1.534
local terms energy: -132.366413
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -24.217
Dist. restrs. and SS energy: 1.696 (S_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: 147
Temperature: 1.092857
Total energy: -398.964614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.964614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.706754 (E_RNA)
where:
Base-Base interactions energy: -275.817
where: short stacking energy: -110.421
Base-Backbone interact. energy: -0.454
local terms energy: -128.525530
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -24.283
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -371.161379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.161379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.080457 (E_RNA)
where:
Base-Base interactions energy: -260.631
where: short stacking energy: -106.789
Base-Backbone interact. energy: 0.646
local terms energy: -116.094999
where:
bonds (distance) C4'-P energy: -22.353
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -19.988
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -357.091671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.091671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.101952 (E_RNA)
where:
Base-Base interactions energy: -245.707
where: short stacking energy: -93.465
Base-Backbone interact. energy: -0.403
local terms energy: -115.945959
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -16.450
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -337.266792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.266792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.863920 (E_RNA)
where:
Base-Base interactions energy: -241.817
where: short stacking energy: -84.496
Base-Backbone interact. energy: -1.294
local terms energy: -103.753338
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -24.129
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -18.069
Dist. restrs. and SS energy: 9.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -299.642805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.642805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.980489 (E_RNA)
where:
Base-Base interactions energy: -216.082
where: short stacking energy: -85.921
Base-Backbone interact. energy: -1.420
local terms energy: -89.278193
where:
bonds (distance) C4'-P energy: -10.994
bonds (distance) P-C4' energy: -21.459
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -16.532
tors. eta vs tors. theta energy: -15.158
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -482.062961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.062961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.981901 (E_RNA)
where:
Base-Base interactions energy: -339.209
where: short stacking energy: -138.515
Base-Backbone interact. energy: -0.396
local terms energy: -149.376050
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -39.641
Dist. restrs. and SS energy: 6.919 (S_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: 148
Temperature: 0.964286
Total energy: -473.124169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.124169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.193929 (E_RNA)
where:
Base-Base interactions energy: -331.245
where: short stacking energy: -138.019
Base-Backbone interact. energy: -0.617
local terms energy: -141.331611
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -34.175
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -436.789883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.789883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.589815 (E_RNA)
where:
Base-Base interactions energy: -306.687
where: short stacking energy: -120.563
Base-Backbone interact. energy: 0.343
local terms energy: -131.245442
where:
bonds (distance) C4'-P energy: -27.607
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -22.808
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -33.605
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -368.311870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.311870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.074640 (E_RNA)
where:
Base-Base interactions energy: -258.189
where: short stacking energy: -95.909
Base-Backbone interact. energy: -0.126
local terms energy: -112.759669
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -32.248
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -17.414
tors. eta vs tors. theta energy: -12.034
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -364.347423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.347423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.824143 (E_RNA)
where:
Base-Base interactions energy: -251.106
where: short stacking energy: -111.420
Base-Backbone interact. energy: -0.239
local terms energy: -118.362420
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -22.244
flat angles P-C4'-P energy: -19.032
tors. eta vs tors. theta energy: -23.466
Dist. restrs. and SS energy: 4.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -362.238809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.185562 (E_RNA)
where:
Base-Base interactions energy: -255.159
where: short stacking energy: -96.848
Base-Backbone interact. energy: 0.744
local terms energy: -116.771285
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -20.568
Dist. restrs. and SS energy: 8.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -335.576945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.576945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.493620 (E_RNA)
where:
Base-Base interactions energy: -248.271
where: short stacking energy: -95.595
Base-Backbone interact. energy: -0.383
local terms energy: -100.839246
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -9.489
tors. eta vs tors. theta energy: -18.310
Dist. restrs. and SS energy: 13.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -316.466057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.466057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.204668 (E_RNA)
where:
Base-Base interactions energy: -226.205
where: short stacking energy: -90.790
Base-Backbone interact. energy: -0.326
local terms energy: -103.724699
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -24.485
flat angles P-C4'-P energy: -13.908
tors. eta vs tors. theta energy: -20.125
Dist. restrs. and SS energy: 13.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -480.483889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.483889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.207417 (E_RNA)
where:
Base-Base interactions energy: -342.881
where: short stacking energy: -142.914
Base-Backbone interact. energy: -0.408
local terms energy: -143.918564
where:
bonds (distance) C4'-P energy: -32.463
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -39.341
Dist. restrs. and SS energy: 6.724 (S_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: 149
Temperature: 0.964286
Total energy: -479.350647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.350647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.590102 (E_RNA)
where:
Base-Base interactions energy: -338.460
where: short stacking energy: -139.020
Base-Backbone interact. energy: -0.334
local terms energy: -140.795846
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -36.870
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -418.187291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.187291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.177325 (E_RNA)
where:
Base-Base interactions energy: -290.315
where: short stacking energy: -113.400
Base-Backbone interact. energy: 0.154
local terms energy: -129.015930
where:
bonds (distance) C4'-P energy: -20.975
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -28.822
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -373.678104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.678104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.244581 (E_RNA)
where:
Base-Base interactions energy: -253.792
where: short stacking energy: -93.524
Base-Backbone interact. energy: -0.021
local terms energy: -122.536245
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: -20.786
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -378.331095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.331095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.278334 (E_RNA)
where:
Base-Base interactions energy: -273.154
where: short stacking energy: -113.375
Base-Backbone interact. energy: 1.023
local terms energy: -109.572029
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -22.654
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -15.915
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -369.141156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.443713 (E_RNA)
where:
Base-Base interactions energy: -249.398
where: short stacking energy: -99.148
Base-Backbone interact. energy: 1.049
local terms energy: -126.094936
where:
bonds (distance) C4'-P energy: -24.379
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -25.810
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -321.423085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.423085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.652938 (E_RNA)
where:
Base-Base interactions energy: -230.093
where: short stacking energy: -76.901
Base-Backbone interact. energy: -0.999
local terms energy: -96.560726
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -24.699
flat angles C4'-P-C4' energy: -26.454
flat angles P-C4'-P energy: -10.806
tors. eta vs tors. theta energy: -17.498
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -301.316995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.316995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.612581 (E_RNA)
where:
Base-Base interactions energy: -214.134
where: short stacking energy: -71.776
Base-Backbone interact. energy: -1.942
local terms energy: -93.536506
where:
bonds (distance) C4'-P energy: -21.262
bonds (distance) P-C4' energy: -22.295
flat angles C4'-P-C4' energy: -16.673
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -21.633
Dist. restrs. and SS energy: 8.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -488.893002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.893002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.144783 (E_RNA)
where:
Base-Base interactions energy: -347.921
where: short stacking energy: -140.296
Base-Backbone interact. energy: 0.003
local terms energy: -141.226458
where:
bonds (distance) C4'-P energy: -20.594
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -37.609
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -476.480881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.480881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.170330 (E_RNA)
where:
Base-Base interactions energy: -341.106
where: short stacking energy: -146.646
Base-Backbone interact. energy: -0.416
local terms energy: -142.647934
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -39.720
Dist. restrs. and SS energy: 7.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -435.074531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.074531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.570320 (E_RNA)
where:
Base-Base interactions energy: -312.468
where: short stacking energy: -121.931
Base-Backbone interact. energy: -0.546
local terms energy: -123.556060
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -27.983
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -357.606657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.606657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.386009 (E_RNA)
where:
Base-Base interactions energy: -250.231
where: short stacking energy: -98.341
Base-Backbone interact. energy: -1.046
local terms energy: -109.109165
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -31.749
flat angles C4'-P-C4' energy: -13.191
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -18.483
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -394.300001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.300001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.018310 (E_RNA)
where:
Base-Base interactions energy: -270.703
where: short stacking energy: -118.092
Base-Backbone interact. energy: -0.790
local terms energy: -126.524477
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -22.688
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -362.996364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.996364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.534524 (E_RNA)
where:
Base-Base interactions energy: -254.053
where: short stacking energy: -107.106
Base-Backbone interact. energy: -0.497
local terms energy: -112.743626
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -24.348
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 3.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -342.815087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.815087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.372814 (E_RNA)
where:
Base-Base interactions energy: -245.527
where: short stacking energy: -86.968
Base-Backbone interact. energy: 0.125
local terms energy: -103.772736
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -21.590
flat angles C4'-P-C4' energy: -22.282
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -26.883
Dist. restrs. and SS energy: 5.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -314.133154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.133154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.596916 (E_RNA)
where:
Base-Base interactions energy: -217.722
where: short stacking energy: -77.524
Base-Backbone interact. energy: -1.106
local terms energy: -104.768007
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -21.037
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -10.300
Dist. restrs. and SS energy: 9.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -488.571604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.571604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.967795 (E_RNA)
where:
Base-Base interactions energy: -345.992
where: short stacking energy: -145.627
Base-Backbone interact. energy: -0.544
local terms energy: -142.431834
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -37.143
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -466.047435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.047435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.472685 (E_RNA)
where:
Base-Base interactions energy: -321.345
where: short stacking energy: -141.110
Base-Backbone interact. energy: -1.342
local terms energy: -150.786101
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -35.516
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -42.438
Dist. restrs. and SS energy: 7.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -432.507642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.507642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.403927 (E_RNA)
where:
Base-Base interactions energy: -303.474
where: short stacking energy: -116.558
Base-Backbone interact. energy: -0.664
local terms energy: -129.265542
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -33.610
flat angles P-C4'-P energy: -15.937
tors. eta vs tors. theta energy: -24.887
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -403.986951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.986951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.990632 (E_RNA)
where:
Base-Base interactions energy: -280.466
where: short stacking energy: -122.590
Base-Backbone interact. energy: -0.251
local terms energy: -126.273940
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -22.908
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -349.380284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.380284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.909446 (E_RNA)
where:
Base-Base interactions energy: -257.651
where: short stacking energy: -100.365
Base-Backbone interact. energy: -0.886
local terms energy: -101.768951
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -7.314
tors. eta vs tors. theta energy: -21.142
Dist. restrs. and SS energy: 9.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -369.518374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.518374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.880396 (E_RNA)
where:
Base-Base interactions energy: -260.687
where: short stacking energy: -101.115
Base-Backbone interact. energy: 1.558
local terms energy: -114.043940
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -34.296
flat angles C4'-P-C4' energy: -27.883
flat angles P-C4'-P energy: -9.010
tors. eta vs tors. theta energy: -20.728
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -334.776715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.776715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.354189 (E_RNA)
where:
Base-Base interactions energy: -235.267
where: short stacking energy: -92.168
Base-Backbone interact. energy: -1.215
local terms energy: -105.872638
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -13.222
tors. eta vs tors. theta energy: -17.873
Dist. restrs. and SS energy: 7.577 (S_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: 151
Temperature: 1.350000
Total energy: -334.143760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.143760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.993292 (E_RNA)
where:
Base-Base interactions energy: -240.135
where: short stacking energy: -83.557
Base-Backbone interact. energy: -2.029
local terms energy: -94.828964
where:
bonds (distance) C4'-P energy: -25.835
bonds (distance) P-C4' energy: -15.711
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -13.719
Dist. restrs. and SS energy: 2.850 (S_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: 152
Temperature: 0.900000
Total energy: -498.870651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.870651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.187143 (E_RNA)
where:
Base-Base interactions energy: -350.289
where: short stacking energy: -145.137
Base-Backbone interact. energy: -0.443
local terms energy: -148.454949
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -39.389
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -455.850107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.850107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.180989 (E_RNA)
where:
Base-Base interactions energy: -332.422
where: short stacking energy: -140.701
Base-Backbone interact. energy: -0.324
local terms energy: -129.435443
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -30.177
flat angles C4'-P-C4' energy: -21.004
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -35.308
Dist. restrs. and SS energy: 6.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -437.845841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.760227 (E_RNA)
where:
Base-Base interactions energy: -314.164
where: short stacking energy: -110.877
Base-Backbone interact. energy: -1.789
local terms energy: -122.808070
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -24.291
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -25.630
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -403.778550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.778550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.976391 (E_RNA)
where:
Base-Base interactions energy: -281.787
where: short stacking energy: -117.430
Base-Backbone interact. energy: -0.342
local terms energy: -122.847213
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -23.468
flat angles P-C4'-P energy: -16.919
tors. eta vs tors. theta energy: -24.563
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -370.257399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.257399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.860730 (E_RNA)
where:
Base-Base interactions energy: -259.458
where: short stacking energy: -99.910
Base-Backbone interact. energy: 0.182
local terms energy: -116.585033
where:
bonds (distance) C4'-P energy: -20.972
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -25.960
Dist. restrs. and SS energy: 5.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -360.934355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.934355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.849553 (E_RNA)
where:
Base-Base interactions energy: -253.832
where: short stacking energy: -97.537
Base-Backbone interact. energy: -0.859
local terms energy: -111.860599
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -32.703
flat angles C4'-P-C4' energy: -20.607
flat angles P-C4'-P energy: -13.919
tors. eta vs tors. theta energy: -19.564
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -314.622369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.622369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.081313 (E_RNA)
where:
Base-Base interactions energy: -235.988
where: short stacking energy: -86.663
Base-Backbone interact. energy: -1.176
local terms energy: -82.917118
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -13.897
flat angles C4'-P-C4' energy: -21.779
flat angles P-C4'-P energy: -7.899
tors. eta vs tors. theta energy: -17.720
Dist. restrs. and SS energy: 5.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -302.258658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.258658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.105500 (E_RNA)
where:
Base-Base interactions energy: -227.081
where: short stacking energy: -79.858
Base-Backbone interact. energy: -1.320
local terms energy: -86.703961
where:
bonds (distance) C4'-P energy: -22.094
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -16.168
flat angles P-C4'-P energy: -13.081
tors. eta vs tors. theta energy: -17.601
Dist. restrs. and SS energy: 12.847 (S_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: 153
Temperature: 0.900000
Total energy: -504.878338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.878338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.730790 (E_RNA)
where:
Base-Base interactions energy: -347.693
where: short stacking energy: -144.834
Base-Backbone interact. energy: 2.025
local terms energy: -160.062847
where:
bonds (distance) C4'-P energy: -31.346
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -35.501
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -39.518
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -459.619842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.139679 (E_RNA)
where:
Base-Base interactions energy: -319.878
where: short stacking energy: -133.827
Base-Backbone interact. energy: -1.958
local terms energy: -145.303609
where:
bonds (distance) C4'-P energy: -19.780
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -26.884
flat angles P-C4'-P energy: -28.073
tors. eta vs tors. theta energy: -37.456
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -441.102152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.102152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.398173 (E_RNA)
where:
Base-Base interactions energy: -308.547
where: short stacking energy: -110.229
Base-Backbone interact. energy: -2.341
local terms energy: -130.510039
where:
bonds (distance) C4'-P energy: -34.588
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -22.729
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -402.532122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.532122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.693178 (E_RNA)
where:
Base-Base interactions energy: -285.300
where: short stacking energy: -114.598
Base-Backbone interact. energy: -0.793
local terms energy: -119.601069
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -23.218
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -364.405996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.405996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.212273 (E_RNA)
where:
Base-Base interactions energy: -243.510
where: short stacking energy: -93.613
Base-Backbone interact. energy: 0.152
local terms energy: -125.865830
where:
bonds (distance) C4'-P energy: -30.605
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -20.842
flat angles P-C4'-P energy: -16.441
tors. eta vs tors. theta energy: -25.651
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -347.304229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.304229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.068428 (E_RNA)
where:
Base-Base interactions energy: -246.753
where: short stacking energy: -101.011
Base-Backbone interact. energy: 1.391
local terms energy: -108.707275
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -21.845
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -20.749
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -359.066996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.066996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.981152 (E_RNA)
where:
Base-Base interactions energy: -245.446
where: short stacking energy: -89.880
Base-Backbone interact. energy: 0.298
local terms energy: -117.833432
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -13.456
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -313.282911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.282911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.706210 (E_RNA)
where:
Base-Base interactions energy: -218.199
where: short stacking energy: -80.865
Base-Backbone interact. energy: -0.437
local terms energy: -101.983245
where:
bonds (distance) C4'-P energy: -12.935
bonds (distance) P-C4' energy: -25.159
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -22.266
Dist. restrs. and SS energy: 6.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -515.673085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.673085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.948500 (E_RNA)
where:
Base-Base interactions energy: -363.033
where: short stacking energy: -149.701
Base-Backbone interact. energy: -0.200
local terms energy: -152.715866
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -459.461977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.461977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.636048 (E_RNA)
where:
Base-Base interactions energy: -321.240
where: short stacking energy: -133.957
Base-Backbone interact. energy: -0.426
local terms energy: -144.969876
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -37.871
Dist. restrs. and SS energy: 7.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -455.575722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.575722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.957060 (E_RNA)
where:
Base-Base interactions energy: -321.062
where: short stacking energy: -124.773
Base-Backbone interact. energy: -0.077
local terms energy: -134.818168
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -28.503
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -399.585540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.585540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.075459 (E_RNA)
where:
Base-Base interactions energy: -284.508
where: short stacking energy: -116.239
Base-Backbone interact. energy: -1.299
local terms energy: -115.268133
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -21.912
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -25.820
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -357.686376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.686376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.852723 (E_RNA)
where:
Base-Base interactions energy: -247.906
where: short stacking energy: -89.681
Base-Backbone interact. energy: -0.870
local terms energy: -110.077345
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -24.056
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -19.522
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -374.878902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.878902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.950631 (E_RNA)
where:
Base-Base interactions energy: -257.780
where: short stacking energy: -98.679
Base-Backbone interact. energy: -1.221
local terms energy: -120.949844
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -25.794
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -327.928994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.540398 (E_RNA)
where:
Base-Base interactions energy: -231.748
where: short stacking energy: -88.857
Base-Backbone interact. energy: 1.195
local terms energy: -103.987218
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -25.545
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -18.317
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -318.981695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.981695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.654014 (E_RNA)
where:
Base-Base interactions energy: -209.168
where: short stacking energy: -81.992
Base-Backbone interact. energy: -1.453
local terms energy: -114.055153
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -18.479
Dist. restrs. and SS energy: 4.672 (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: 6
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -511.606580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.606580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.360861 (E_RNA)
where:
Base-Base interactions energy: -356.524
where: short stacking energy: -144.666
Base-Backbone interact. energy: 0.210
local terms energy: -156.046909
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -42.118
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -475.967075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.399115 (E_RNA)
where:
Base-Base interactions energy: -325.586
where: short stacking energy: -141.193
Base-Backbone interact. energy: -0.562
local terms energy: -156.251979
where:
bonds (distance) C4'-P energy: -32.335
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -39.960
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -435.091199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.091199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.584413 (E_RNA)
where:
Base-Base interactions energy: -307.740
where: short stacking energy: -123.426
Base-Backbone interact. energy: -1.071
local terms energy: -131.773833
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -30.127
Dist. restrs. and SS energy: 5.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -396.125011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.125011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.007252 (E_RNA)
where:
Base-Base interactions energy: -277.468
where: short stacking energy: -120.834
Base-Backbone interact. energy: -0.425
local terms energy: -127.114010
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -22.711
flat angles C4'-P-C4' energy: -26.323
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -29.141
Dist. restrs. and SS energy: 8.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -354.572181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.572181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.556765 (E_RNA)
where:
Base-Base interactions energy: -241.069
where: short stacking energy: -96.451
Base-Backbone interact. energy: -2.054
local terms energy: -120.434382
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -21.489
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -21.833
Dist. restrs. and SS energy: 8.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -353.064263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.064263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.339495 (E_RNA)
where:
Base-Base interactions energy: -250.673
where: short stacking energy: -103.698
Base-Backbone interact. energy: 2.043
local terms energy: -111.709354
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -21.809
Dist. restrs. and SS energy: 7.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -372.916900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.299461 (E_RNA)
where:
Base-Base interactions energy: -252.866
where: short stacking energy: -110.265
Base-Backbone interact. energy: -0.215
local terms energy: -124.585452
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -29.527
Dist. restrs. and SS energy: 4.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -306.881580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.881580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.584840 (E_RNA)
where:
Base-Base interactions energy: -216.085
where: short stacking energy: -78.999
Base-Backbone interact. energy: 0.037
local terms energy: -103.650233
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -19.585
flat angles P-C4'-P energy: -18.520
tors. eta vs tors. theta energy: -19.505
Dist. restrs. and SS energy: 12.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -518.217254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.217254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.359313 (E_RNA)
where:
Base-Base interactions energy: -358.520
where: short stacking energy: -142.466
Base-Backbone interact. energy: -0.542
local terms energy: -159.296549
where:
bonds (distance) C4'-P energy: -32.311
bonds (distance) P-C4' energy: -33.894
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -42.074
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -468.329537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.973699 (E_RNA)
where:
Base-Base interactions energy: -335.629
where: short stacking energy: -137.550
Base-Backbone interact. energy: -0.402
local terms energy: -139.942700
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -33.094
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -13.057
tors. eta vs tors. theta energy: -37.583
Dist. restrs. and SS energy: 7.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -441.886282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.886282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.490953 (E_RNA)
where:
Base-Base interactions energy: -316.553
where: short stacking energy: -117.057
Base-Backbone interact. energy: -1.225
local terms energy: -124.713018
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -25.622
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -27.349
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -408.527261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.125702 (E_RNA)
where:
Base-Base interactions energy: -272.912
where: short stacking energy: -115.995
Base-Backbone interact. energy: -1.101
local terms energy: -138.113099
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -27.553
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -351.364956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.364956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.775838 (E_RNA)
where:
Base-Base interactions energy: -245.496
where: short stacking energy: -107.108
Base-Backbone interact. energy: 0.358
local terms energy: -113.585149
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: -21.186
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -352.844344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.844344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.323910 (E_RNA)
where:
Base-Base interactions energy: -239.017
where: short stacking energy: -88.043
Base-Backbone interact. energy: 0.158
local terms energy: -121.464965
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -29.122
flat angles C4'-P-C4' energy: -26.347
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -21.504
Dist. restrs. and SS energy: 7.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -321.444417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.444417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.979535 (E_RNA)
where:
Base-Base interactions energy: -223.411
where: short stacking energy: -83.887
Base-Backbone interact. energy: -0.225
local terms energy: -103.343753
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -25.469
flat angles P-C4'-P energy: -16.834
tors. eta vs tors. theta energy: -15.615
Dist. restrs. and SS energy: 5.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -348.452457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.452457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.034491 (E_RNA)
where:
Base-Base interactions energy: -250.380
where: short stacking energy: -104.626
Base-Backbone interact. energy: -1.308
local terms energy: -99.905359
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -18.861
flat angles P-C4'-P energy: -9.929
tors. eta vs tors. theta energy: -24.692
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -513.870951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.870951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.451665 (E_RNA)
where:
Base-Base interactions energy: -359.683
where: short stacking energy: -145.915
Base-Backbone interact. energy: -0.022
local terms energy: -154.746584
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -42.189
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -463.649790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.649790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.655882 (E_RNA)
where:
Base-Base interactions energy: -330.459
where: short stacking energy: -124.309
Base-Backbone interact. energy: -1.833
local terms energy: -132.364479
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -29.432
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -465.951331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.951331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.239905 (E_RNA)
where:
Base-Base interactions energy: -321.650
where: short stacking energy: -136.210
Base-Backbone interact. energy: -0.384
local terms energy: -151.205388
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -35.892
Dist. restrs. and SS energy: 7.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -406.105418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.105418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.442819 (E_RNA)
where:
Base-Base interactions energy: -283.633
where: short stacking energy: -123.190
Base-Backbone interact. energy: -1.982
local terms energy: -122.827075
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -22.045
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -31.250
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -336.747218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.747218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.595011 (E_RNA)
where:
Base-Base interactions energy: -243.650
where: short stacking energy: -101.335
Base-Backbone interact. energy: -0.116
local terms energy: -97.829584
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -19.965
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -14.767
Dist. restrs. and SS energy: 4.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -325.021626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.021626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.100421 (E_RNA)
where:
Base-Base interactions energy: -211.872
where: short stacking energy: -83.998
Base-Backbone interact. energy: 0.547
local terms energy: -124.775428
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -21.769
Dist. restrs. and SS energy: 11.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -352.455281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.455281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.997979 (E_RNA)
where:
Base-Base interactions energy: -239.236
where: short stacking energy: -94.238
Base-Backbone interact. energy: -1.259
local terms energy: -117.503274
where:
bonds (distance) C4'-P energy: -24.303
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -26.648
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -21.657
Dist. restrs. and SS energy: 5.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -357.621264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.621264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.327674 (E_RNA)
where:
Base-Base interactions energy: -244.003
where: short stacking energy: -100.698
Base-Backbone interact. energy: -0.542
local terms energy: -114.782797
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -25.066
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -525.927909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.927909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.974463 (E_RNA)
where:
Base-Base interactions energy: -364.475
where: short stacking energy: -153.483
Base-Backbone interact. energy: -0.424
local terms energy: -161.075298
where:
bonds (distance) C4'-P energy: -31.732
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -27.164
flat angles P-C4'-P energy: -28.059
tors. eta vs tors. theta energy: -41.374
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -459.834393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.834393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.818329 (E_RNA)
where:
Base-Base interactions energy: -329.049
where: short stacking energy: -117.478
Base-Backbone interact. energy: 1.336
local terms energy: -133.104801
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -28.224
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -460.252578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.252578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.109401 (E_RNA)
where:
Base-Base interactions energy: -334.434
where: short stacking energy: -140.611
Base-Backbone interact. energy: -0.548
local terms energy: -132.128068
where:
bonds (distance) C4'-P energy: -19.713
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -36.523
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -405.561067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.561067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.431895 (E_RNA)
where:
Base-Base interactions energy: -272.589
where: short stacking energy: -122.869
Base-Backbone interact. energy: 0.047
local terms energy: -141.890172
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -27.371
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -29.895
Dist. restrs. and SS energy: 8.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -368.065814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.065814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.506052 (E_RNA)
where:
Base-Base interactions energy: -265.909
where: short stacking energy: -114.890
Base-Backbone interact. energy: 1.665
local terms energy: -112.734705
where:
bonds (distance) C4'-P energy: -21.906
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -25.220
flat angles P-C4'-P energy: -11.689
tors. eta vs tors. theta energy: -25.014
Dist. restrs. and SS energy: 8.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -337.858367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.858367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.199816 (E_RNA)
where:
Base-Base interactions energy: -234.077
where: short stacking energy: -104.726
Base-Backbone interact. energy: 1.750
local terms energy: -109.872685
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -29.326
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -19.151
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -345.616289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.616289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.645337 (E_RNA)
where:
Base-Base interactions energy: -240.944
where: short stacking energy: -95.814
Base-Backbone interact. energy: -0.447
local terms energy: -109.253768
where:
bonds (distance) C4'-P energy: -18.799
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -23.418
Dist. restrs. and SS energy: 5.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -348.815254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.815254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.023006 (E_RNA)
where:
Base-Base interactions energy: -241.456
where: short stacking energy: -98.781
Base-Backbone interact. energy: 0.815
local terms energy: -112.382141
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -15.949
tors. eta vs tors. theta energy: -22.588
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -518.294445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.294445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.651436 (E_RNA)
where:
Base-Base interactions energy: -358.279
where: short stacking energy: -148.159
Base-Backbone interact. energy: -0.161
local terms energy: -160.212190
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -34.492
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -42.396
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -466.890463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.890463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.177011 (E_RNA)
where:
Base-Base interactions energy: -330.664
where: short stacking energy: -137.523
Base-Backbone interact. energy: -1.680
local terms energy: -141.833439
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -22.005
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -35.800
Dist. restrs. and SS energy: 7.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -432.837530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.523088 (E_RNA)
where:
Base-Base interactions energy: -309.617
where: short stacking energy: -114.368
Base-Backbone interact. energy: -1.560
local terms energy: -123.345589
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -25.383
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -381.713700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.713700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.249723 (E_RNA)
where:
Base-Base interactions energy: -259.411
where: short stacking energy: -113.907
Base-Backbone interact. energy: -0.924
local terms energy: -127.914643
where:
bonds (distance) C4'-P energy: -31.773
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -25.274
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -24.706
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -364.242938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.242938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.654173 (E_RNA)
where:
Base-Base interactions energy: -254.300
where: short stacking energy: -105.792
Base-Backbone interact. energy: -0.314
local terms energy: -114.039938
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -20.303
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -28.358
Dist. restrs. and SS energy: 4.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -349.039098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.039098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.415123 (E_RNA)
where:
Base-Base interactions energy: -242.312
where: short stacking energy: -104.044
Base-Backbone interact. energy: 0.567
local terms energy: -110.670242
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -25.047
tors. eta vs tors. theta energy: -21.465
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -334.062923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.062923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.076208 (E_RNA)
where:
Base-Base interactions energy: -236.071
where: short stacking energy: -92.762
Base-Backbone interact. energy: -1.030
local terms energy: -104.162213
where:
bonds (distance) C4'-P energy: -32.195
bonds (distance) P-C4' energy: -24.441
flat angles C4'-P-C4' energy: -20.450
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -17.509
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -336.940266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.609832 (E_RNA)
where:
Base-Base interactions energy: -231.491
where: short stacking energy: -87.339
Base-Backbone interact. energy: -1.053
local terms energy: -110.271795
where:
bonds (distance) C4'-P energy: -22.065
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -22.849
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -19.693
Dist. restrs. and SS energy: 4.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -515.994353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.994353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.815782 (E_RNA)
where:
Base-Base interactions energy: -360.170
where: short stacking energy: -146.113
Base-Backbone interact. energy: -0.379
local terms energy: -156.266565
where:
bonds (distance) C4'-P energy: -30.246
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -43.006
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -463.331903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.331903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.086237 (E_RNA)
where:
Base-Base interactions energy: -335.935
where: short stacking energy: -147.200
Base-Backbone interact. energy: -0.016
local terms energy: -135.134646
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -26.346
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -36.301
Dist. restrs. and SS energy: 7.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -429.506255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.506255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.691379 (E_RNA)
where:
Base-Base interactions energy: -293.560
where: short stacking energy: -105.232
Base-Backbone interact. energy: -1.059
local terms energy: -137.072867
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -28.637
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -361.905946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.905946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.375879 (E_RNA)
where:
Base-Base interactions energy: -238.636
where: short stacking energy: -92.380
Base-Backbone interact. energy: -0.274
local terms energy: -134.881278
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -20.881
Dist. restrs. and SS energy: 10.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -385.076842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.076842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.174929 (E_RNA)
where:
Base-Base interactions energy: -267.513
where: short stacking energy: -114.156
Base-Backbone interact. energy: -0.863
local terms energy: -124.798018
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -28.745
Dist. restrs. and SS energy: 8.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -330.394330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.394330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.732330 (E_RNA)
where:
Base-Base interactions energy: -227.515
where: short stacking energy: -90.886
Base-Backbone interact. energy: -1.010
local terms energy: -109.207842
where:
bonds (distance) C4'-P energy: -29.198
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -20.233
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -362.265508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.265508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.086644 (E_RNA)
where:
Base-Base interactions energy: -254.149
where: short stacking energy: -92.245
Base-Backbone interact. energy: -1.006
local terms energy: -111.930869
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -22.583
flat angles C4'-P-C4' energy: -24.552
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -20.393
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -343.187973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.187973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.915626 (E_RNA)
where:
Base-Base interactions energy: -243.296
where: short stacking energy: -97.489
Base-Backbone interact. energy: -0.796
local terms energy: -109.862527
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -22.969
Dist. restrs. and SS energy: 8.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -516.260252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.260252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.784148 (E_RNA)
where:
Base-Base interactions energy: -367.759
where: short stacking energy: -149.157
Base-Backbone interact. energy: -0.826
local terms energy: -148.199313
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -42.401
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -426.802245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.802245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.929327 (E_RNA)
where:
Base-Base interactions energy: -300.118
where: short stacking energy: -121.647
Base-Backbone interact. energy: -1.166
local terms energy: -128.644557
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -24.571
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -28.471
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -465.652203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.652203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.903892 (E_RNA)
where:
Base-Base interactions energy: -332.018
where: short stacking energy: -142.564
Base-Backbone interact. energy: -0.201
local terms energy: -139.684824
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -24.751
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -38.192
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -402.488058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.488058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.311697 (E_RNA)
where:
Base-Base interactions energy: -267.983
where: short stacking energy: -109.467
Base-Backbone interact. energy: -0.039
local terms energy: -137.288849
where:
bonds (distance) C4'-P energy: -31.436
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -27.698
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -369.373105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.118109 (E_RNA)
where:
Base-Base interactions energy: -265.125
where: short stacking energy: -97.424
Base-Backbone interact. energy: 0.464
local terms energy: -110.457395
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -24.193
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -12.538
Dist. restrs. and SS energy: 5.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -382.374134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.374134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.831972 (E_RNA)
where:
Base-Base interactions energy: -269.135
where: short stacking energy: -120.377
Base-Backbone interact. energy: 0.054
local terms energy: -116.387195
where:
bonds (distance) C4'-P energy: -11.817
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -27.911
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -333.091099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.091099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.789138 (E_RNA)
where:
Base-Base interactions energy: -233.183
where: short stacking energy: -83.220
Base-Backbone interact. energy: -1.121
local terms energy: -102.485377
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -23.547
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -14.635
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -331.053807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.053807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.628126 (E_RNA)
where:
Base-Base interactions energy: -237.290
where: short stacking energy: -96.362
Base-Backbone interact. energy: 2.529
local terms energy: -106.684259
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -21.667
flat angles C4'-P-C4' energy: -23.343
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -23.818
Dist. restrs. and SS energy: 6.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.817 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -514.566804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.566804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.584571 (E_RNA)
where:
Base-Base interactions energy: -353.512
where: short stacking energy: -143.125
Base-Backbone interact. energy: -0.008
local terms energy: -162.064498
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -431.942330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.942330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.996414 (E_RNA)
where:
Base-Base interactions energy: -299.934
where: short stacking energy: -113.997
Base-Backbone interact. energy: -1.252
local terms energy: -132.809881
where:
bonds (distance) C4'-P energy: -29.748
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -475.992364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.992364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.399833 (E_RNA)
where:
Base-Base interactions energy: -337.086
where: short stacking energy: -143.865
Base-Backbone interact. energy: -1.068
local terms energy: -146.246155
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -35.328
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -38.995
Dist. restrs. and SS energy: 8.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -400.612469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.612469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.263252 (E_RNA)
where:
Base-Base interactions energy: -274.582
where: short stacking energy: -115.348
Base-Backbone interact. energy: -0.389
local terms energy: -127.292542
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -26.499
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -27.083
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -389.529644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.529644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.948886 (E_RNA)
where:
Base-Base interactions energy: -270.245
where: short stacking energy: -115.020
Base-Backbone interact. energy: 1.273
local terms energy: -125.976297
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -32.749
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -352.556911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.556911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.835167 (E_RNA)
where:
Base-Base interactions energy: -249.968
where: short stacking energy: -108.068
Base-Backbone interact. energy: -1.200
local terms energy: -107.667522
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -22.199
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -17.937
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -338.984273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.984273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.560513 (E_RNA)
where:
Base-Base interactions energy: -258.509
where: short stacking energy: -104.068
Base-Backbone interact. energy: -0.329
local terms energy: -85.722972
where:
bonds (distance) C4'-P energy: -10.605
bonds (distance) P-C4' energy: -23.172
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -22.397
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -335.478718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.478718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.583505 (E_RNA)
where:
Base-Base interactions energy: -235.763
where: short stacking energy: -91.992
Base-Backbone interact. energy: -1.773
local terms energy: -104.748381
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -15.872
flat angles C4'-P-C4' energy: -25.027
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -20.369
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -508.866353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.589847 (E_RNA)
where:
Base-Base interactions energy: -351.193
where: short stacking energy: -145.455
Base-Backbone interact. energy: -0.030
local terms energy: -159.367257
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -35.008
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -45.286
Dist. restrs. and SS energy: 1.723 (S_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: 163
Temperature: 0.964286
Total energy: -476.115663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.115663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.377776 (E_RNA)
where:
Base-Base interactions energy: -335.167
where: short stacking energy: -143.633
Base-Backbone interact. energy: -0.485
local terms energy: -147.725511
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 7.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -441.185252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.185252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.001443 (E_RNA)
where:
Base-Base interactions energy: -309.960
where: short stacking energy: -124.519
Base-Backbone interact. energy: -1.310
local terms energy: -133.731345
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -25.480
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -35.046
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -401.160744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.160744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.467971 (E_RNA)
where:
Base-Base interactions energy: -269.195
where: short stacking energy: -118.125
Base-Backbone interact. energy: -0.668
local terms energy: -136.167088
where:
bonds (distance) C4'-P energy: -24.801
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -29.389
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -379.351523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.351523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.718350 (E_RNA)
where:
Base-Base interactions energy: -262.874
where: short stacking energy: -110.851
Base-Backbone interact. energy: -0.807
local terms energy: -118.037366
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -6.056
tors. eta vs tors. theta energy: -26.350
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -343.071441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.071441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.122305 (E_RNA)
where:
Base-Base interactions energy: -250.266
where: short stacking energy: -90.078
Base-Backbone interact. energy: -1.360
local terms energy: -101.495982
where:
bonds (distance) C4'-P energy: -16.414
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -22.947
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -13.522
Dist. restrs. and SS energy: 10.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -306.590108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.590108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.135935 (E_RNA)
where:
Base-Base interactions energy: -226.810
where: short stacking energy: -94.293
Base-Backbone interact. energy: 3.887
local terms energy: -87.213534
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -18.905
flat angles C4'-P-C4' energy: -24.085
flat angles P-C4'-P energy: -1.625
tors. eta vs tors. theta energy: -22.771
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -316.264350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.264350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.708543 (E_RNA)
where:
Base-Base interactions energy: -224.726
where: short stacking energy: -92.075
Base-Backbone interact. energy: -0.801
local terms energy: -99.275741
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -15.442
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -18.906
Dist. restrs. and SS energy: 6.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -523.258701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.258701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.891799 (E_RNA)
where:
Base-Base interactions energy: -366.324
where: short stacking energy: -151.167
Base-Backbone interact. energy: -0.756
local terms energy: -156.811526
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -43.481
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -476.416801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.416801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.876762 (E_RNA)
where:
Base-Base interactions energy: -337.575
where: short stacking energy: -145.216
Base-Backbone interact. energy: -0.214
local terms energy: -146.087302
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -39.801
Dist. restrs. and SS energy: 7.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -450.887497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.887497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.159051 (E_RNA)
where:
Base-Base interactions energy: -319.900
where: short stacking energy: -125.563
Base-Backbone interact. energy: -1.787
local terms energy: -131.472202
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -24.460
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -33.237
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -407.018352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.018352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.725034 (E_RNA)
where:
Base-Base interactions energy: -282.666
where: short stacking energy: -114.969
Base-Backbone interact. energy: -0.190
local terms energy: -129.193648
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -24.523
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -28.570
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -383.066314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.066314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.464170 (E_RNA)
where:
Base-Base interactions energy: -273.208
where: short stacking energy: -102.574
Base-Backbone interact. energy: 2.876
local terms energy: -116.132291
where:
bonds (distance) C4'-P energy: -18.513
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -20.426
Dist. restrs. and SS energy: 3.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -350.145836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.145836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.317668 (E_RNA)
where:
Base-Base interactions energy: -252.445
where: short stacking energy: -106.693
Base-Backbone interact. energy: -0.686
local terms energy: -104.186648
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -18.216
Dist. restrs. and SS energy: 7.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -312.703081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.703081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.273065 (E_RNA)
where:
Base-Base interactions energy: -223.898
where: short stacking energy: -85.027
Base-Backbone interact. energy: -0.740
local terms energy: -94.634909
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -22.216
flat angles C4'-P-C4' energy: -18.616
flat angles P-C4'-P energy: -10.823
tors. eta vs tors. theta energy: -15.806
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. 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: 1.350000
Total energy: -318.252934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.252934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.449188 (E_RNA)
where:
Base-Base interactions energy: -215.486
where: short stacking energy: -80.539
Base-Backbone interact. energy: -0.148
local terms energy: -108.996402
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -15.987
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -490.818479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.818479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.726147 (E_RNA)
where:
Base-Base interactions energy: -353.300
where: short stacking energy: -140.745
Base-Backbone interact. energy: 0.226
local terms energy: -138.652620
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -39.475
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -470.010395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.010395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.447779 (E_RNA)
where:
Base-Base interactions energy: -333.951
where: short stacking energy: -134.788
Base-Backbone interact. energy: -0.187
local terms energy: -143.808485
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -39.749
Dist. restrs. and SS energy: 7.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -459.635266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.157471 (E_RNA)
where:
Base-Base interactions energy: -326.343
where: short stacking energy: -132.895
Base-Backbone interact. energy: -1.951
local terms energy: -133.863894
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -33.708
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -394.908532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.908532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.283607 (E_RNA)
where:
Base-Base interactions energy: -284.532
where: short stacking energy: -116.085
Base-Backbone interact. energy: -1.076
local terms energy: -113.676136
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -17.689
tors. eta vs tors. theta energy: -23.857
Dist. restrs. and SS energy: 4.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -374.795247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.795247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.014123 (E_RNA)
where:
Base-Base interactions energy: -265.615
where: short stacking energy: -107.929
Base-Backbone interact. energy: -0.254
local terms energy: -114.803962
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -22.724
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -355.308332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.308332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.468493 (E_RNA)
where:
Base-Base interactions energy: -261.134
where: short stacking energy: -95.009
Base-Backbone interact. energy: -0.896
local terms energy: -97.515552
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -12.609
Dist. restrs. and SS energy: 4.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -325.288609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.288609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.278275 (E_RNA)
where:
Base-Base interactions energy: -235.271
where: short stacking energy: -85.201
Base-Backbone interact. energy: -0.289
local terms energy: -91.717964
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -23.012
flat angles C4'-P-C4' energy: -12.126
flat angles P-C4'-P energy: -12.238
tors. eta vs tors. theta energy: -15.592
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -314.419599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.419599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.062636 (E_RNA)
where:
Base-Base interactions energy: -216.584
where: short stacking energy: -92.500
Base-Backbone interact. energy: -0.678
local terms energy: -103.800437
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -10.165
tors. eta vs tors. theta energy: -18.990
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -506.397238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.397238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.748546 (E_RNA)
where:
Base-Base interactions energy: -357.262
where: short stacking energy: -148.233
Base-Backbone interact. energy: -0.828
local terms energy: -148.657815
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -43.006
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -482.013953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.013953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.749363 (E_RNA)
where:
Base-Base interactions energy: -348.850
where: short stacking energy: -149.928
Base-Backbone interact. energy: -0.989
local terms energy: -139.909920
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -39.346
Dist. restrs. and SS energy: 7.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -442.132926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.132926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.175996 (E_RNA)
where:
Base-Base interactions energy: -315.861
where: short stacking energy: -123.537
Base-Backbone interact. energy: -3.191
local terms energy: -126.124554
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -23.180
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -28.977
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -391.420558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.420558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.319136 (E_RNA)
where:
Base-Base interactions energy: -276.169
where: short stacking energy: -104.456
Base-Backbone interact. energy: -0.972
local terms energy: -116.178233
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -20.341
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -409.592714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.592714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.547181 (E_RNA)
where:
Base-Base interactions energy: -272.598
where: short stacking energy: -116.505
Base-Backbone interact. energy: -0.571
local terms energy: -138.377566
where:
bonds (distance) C4'-P energy: -34.550
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -27.294
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -345.557709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.129327 (E_RNA)
where:
Base-Base interactions energy: -254.063
where: short stacking energy: -108.189
Base-Backbone interact. energy: -0.354
local terms energy: -103.115224
where:
bonds (distance) C4'-P energy: -21.446
bonds (distance) P-C4' energy: -13.846
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -20.950
Dist. restrs. and SS energy: 11.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -340.386088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.386088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.328777 (E_RNA)
where:
Base-Base interactions energy: -231.340
where: short stacking energy: -94.240
Base-Backbone interact. energy: -1.704
local terms energy: -117.285317
where:
bonds (distance) C4'-P energy: -22.067
bonds (distance) P-C4' energy: -35.176
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -11.393
tors. eta vs tors. theta energy: -19.579
Dist. restrs. and SS energy: 9.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -335.977130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.977130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.391344 (E_RNA)
where:
Base-Base interactions energy: -231.457
where: short stacking energy: -91.897
Base-Backbone interact. energy: -1.555
local terms energy: -108.379172
where:
bonds (distance) C4'-P energy: -20.729
bonds (distance) P-C4' energy: -22.467
flat angles C4'-P-C4' energy: -27.057
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -25.406
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -529.142440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.142440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.271079 (E_RNA)
where:
Base-Base interactions energy: -367.545
where: short stacking energy: -146.852
Base-Backbone interact. energy: -0.304
local terms energy: -161.422027
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -46.446
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -476.464140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.464140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.297409 (E_RNA)
where:
Base-Base interactions energy: -328.315
where: short stacking energy: -149.259
Base-Backbone interact. energy: 0.517
local terms energy: -156.499433
where:
bonds (distance) C4'-P energy: -29.698
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -40.715
Dist. restrs. and SS energy: 7.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -433.094278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.094278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.233859 (E_RNA)
where:
Base-Base interactions energy: -304.437
where: short stacking energy: -123.494
Base-Backbone interact. energy: -0.996
local terms energy: -129.800799
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -28.001
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -34.017
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -402.550298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.550298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.882121 (E_RNA)
where:
Base-Base interactions energy: -265.496
where: short stacking energy: -116.023
Base-Backbone interact. energy: -1.505
local terms energy: -138.880958
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -29.126
Dist. restrs. and SS energy: 3.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -381.941142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.941142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.641694 (E_RNA)
where:
Base-Base interactions energy: -271.807
where: short stacking energy: -95.969
Base-Backbone interact. energy: -0.697
local terms energy: -113.137320
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -24.523
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -18.834
Dist. restrs. and SS energy: 3.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -365.777006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.777006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.065404 (E_RNA)
where:
Base-Base interactions energy: -258.998
where: short stacking energy: -100.844
Base-Backbone interact. energy: 1.015
local terms energy: -117.295373
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -32.596
flat angles C4'-P-C4' energy: -24.233
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -21.978
Dist. restrs. and SS energy: 7.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -344.210504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.210504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.492554 (E_RNA)
where:
Base-Base interactions energy: -235.336
where: short stacking energy: -94.709
Base-Backbone interact. energy: -0.722
local terms energy: -114.434457
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -30.591
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -18.278
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -306.458127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.458127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.589432 (E_RNA)
where:
Base-Base interactions energy: -226.796
where: short stacking energy: -76.633
Base-Backbone interact. energy: -1.028
local terms energy: -86.152806
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -11.546
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -13.632
Dist. restrs. and SS energy: 7.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -514.888689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.548732 (E_RNA)
where:
Base-Base interactions energy: -363.695
where: short stacking energy: -144.594
Base-Backbone interact. energy: -0.111
local terms energy: -151.743392
where:
bonds (distance) C4'-P energy: -27.136
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -16.287
tors. eta vs tors. theta energy: -42.119
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -467.916147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.974511 (E_RNA)
where:
Base-Base interactions energy: -327.772
where: short stacking energy: -142.059
Base-Backbone interact. energy: -1.166
local terms energy: -147.387001
where:
bonds (distance) C4'-P energy: -32.240
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -23.733
flat angles P-C4'-P energy: -26.152
tors. eta vs tors. theta energy: -35.019
Dist. restrs. and SS energy: 8.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -426.579626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.579626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.173352 (E_RNA)
where:
Base-Base interactions energy: -298.111
where: short stacking energy: -116.417
Base-Backbone interact. energy: -1.977
local terms energy: -128.085074
where:
bonds (distance) C4'-P energy: -21.431
bonds (distance) P-C4' energy: -25.522
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -29.283
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -392.590265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.590265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.988472 (E_RNA)
where:
Base-Base interactions energy: -286.953
where: short stacking energy: -114.475
Base-Backbone interact. energy: 2.240
local terms energy: -112.275332
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -22.449
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -25.025
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -355.433855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.706223 (E_RNA)
where:
Base-Base interactions energy: -248.685
where: short stacking energy: -105.721
Base-Backbone interact. energy: -0.612
local terms energy: -113.460052
where:
bonds (distance) C4'-P energy: -22.284
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -20.747
Dist. restrs. and SS energy: 7.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -356.663446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.663446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.119060 (E_RNA)
where:
Base-Base interactions energy: -248.364
where: short stacking energy: -84.957
Base-Backbone interact. energy: 1.488
local terms energy: -117.242799
where:
bonds (distance) C4'-P energy: -28.136
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -12.110
Dist. restrs. and SS energy: 7.456 (S_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: 1.285714
Total energy: -330.662693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.662693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.645878 (E_RNA)
where:
Base-Base interactions energy: -231.750
where: short stacking energy: -83.576
Base-Backbone interact. energy: 0.458
local terms energy: -107.353297
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -23.629
flat angles C4'-P-C4' energy: -22.971
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -20.454
Dist. restrs. and SS energy: 7.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -321.197291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.197291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.017237 (E_RNA)
where:
Base-Base interactions energy: -223.598
where: short stacking energy: -86.923
Base-Backbone interact. energy: -3.016
local terms energy: -103.644956
where:
bonds (distance) C4'-P energy: -20.443
bonds (distance) P-C4' energy: -26.958
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -23.433
Dist. restrs. and SS energy: 8.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -533.176300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.176300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.244021 (E_RNA)
where:
Base-Base interactions energy: -369.011
where: short stacking energy: -163.156
Base-Backbone interact. energy: -0.028
local terms energy: -164.204884
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -480.157631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.157631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.441794 (E_RNA)
where:
Base-Base interactions energy: -339.094
where: short stacking energy: -142.600
Base-Backbone interact. energy: -0.071
local terms energy: -148.276506
where:
bonds (distance) C4'-P energy: -35.278
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -20.324
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -38.906
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -448.387053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.387053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.652718 (E_RNA)
where:
Base-Base interactions energy: -314.574
where: short stacking energy: -114.622
Base-Backbone interact. energy: -0.942
local terms energy: -134.136986
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -31.254
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -414.508853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.508853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.304278 (E_RNA)
where:
Base-Base interactions energy: -296.303
where: short stacking energy: -116.094
Base-Backbone interact. energy: -0.279
local terms energy: -120.697937
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -31.624
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -393.569382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.569382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.562108 (E_RNA)
where:
Base-Base interactions energy: -274.934
where: short stacking energy: -117.286
Base-Backbone interact. energy: -1.330
local terms energy: -123.298649
where:
bonds (distance) C4'-P energy: -31.173
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -23.343
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -24.084
Dist. restrs. and SS energy: 5.993 (S_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: 1.221429
Total energy: -358.462293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.462293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.161874 (E_RNA)
where:
Base-Base interactions energy: -254.797
where: short stacking energy: -92.378
Base-Backbone interact. energy: -0.308
local terms energy: -111.056479
where:
bonds (distance) C4'-P energy: -21.543
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -14.400
tors. eta vs tors. theta energy: -17.511
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -318.025148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.025148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.593264 (E_RNA)
where:
Base-Base interactions energy: -216.750
where: short stacking energy: -79.476
Base-Backbone interact. energy: 2.378
local terms energy: -110.220947
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -14.585
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -321.510393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.510393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.602778 (E_RNA)
where:
Base-Base interactions energy: -231.853
where: short stacking energy: -93.476
Base-Backbone interact. energy: -0.092
local terms energy: -97.657849
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -21.517
Dist. restrs. and SS energy: 8.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -522.620690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.620690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.131012 (E_RNA)
where:
Base-Base interactions energy: -364.642
where: short stacking energy: -151.590
Base-Backbone interact. energy: -0.014
local terms energy: -158.474429
where:
bonds (distance) C4'-P energy: -27.802
bonds (distance) P-C4' energy: -33.138
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -44.160
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -471.127827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.127827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.774507 (E_RNA)
where:
Base-Base interactions energy: -336.943
where: short stacking energy: -144.514
Base-Backbone interact. energy: -0.236
local terms energy: -140.595209
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -38.579
Dist. restrs. and SS energy: 6.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -422.512151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.512151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.838239 (E_RNA)
where:
Base-Base interactions energy: -294.967
where: short stacking energy: -123.597
Base-Backbone interact. energy: 0.069
local terms energy: -128.940075
where:
bonds (distance) C4'-P energy: -28.841
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -27.163
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -427.319025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.319025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.890627 (E_RNA)
where:
Base-Base interactions energy: -304.292
where: short stacking energy: -125.870
Base-Backbone interact. energy: -0.669
local terms energy: -123.929862
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -28.170
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -389.529989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.529989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.108300 (E_RNA)
where:
Base-Base interactions energy: -267.777
where: short stacking energy: -100.823
Base-Backbone interact. energy: 3.281
local terms energy: -129.612131
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -24.504
Dist. restrs. and SS energy: 4.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -368.256188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.256188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.294969 (E_RNA)
where:
Base-Base interactions energy: -268.034
where: short stacking energy: -108.773
Base-Backbone interact. energy: 0.180
local terms energy: -107.440453
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -14.025
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -21.201
Dist. restrs. and SS energy: 7.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -327.551775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.551775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.447843 (E_RNA)
where:
Base-Base interactions energy: -242.129
where: short stacking energy: -90.822
Base-Backbone interact. energy: -1.591
local terms energy: -90.972579
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -23.107
flat angles C4'-P-C4' energy: -21.277
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -18.853
Dist. restrs. and SS energy: 5.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -314.909985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.909985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.729515 (E_RNA)
where:
Base-Base interactions energy: -225.864
where: short stacking energy: -85.650
Base-Backbone interact. energy: -2.051
local terms energy: -93.814859
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -13.910
tors. eta vs tors. theta energy: -14.458
Dist. restrs. and SS energy: 6.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -533.355373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.355373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.441794 (E_RNA)
where:
Base-Base interactions energy: -373.903
where: short stacking energy: -166.189
Base-Backbone interact. energy: -0.240
local terms energy: -159.299464
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -46.973
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -472.987081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.987081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.309444 (E_RNA)
where:
Base-Base interactions energy: -343.825
where: short stacking energy: -142.160
Base-Backbone interact. energy: -0.750
local terms energy: -134.848562
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -36.492
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -411.758769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.758769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.035714 (E_RNA)
where:
Base-Base interactions energy: -286.249
where: short stacking energy: -120.559
Base-Backbone interact. energy: -0.846
local terms energy: -125.940684
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -24.833
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -396.262850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.262850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.194496 (E_RNA)
where:
Base-Base interactions energy: -282.448
where: short stacking energy: -105.486
Base-Backbone interact. energy: -0.604
local terms energy: -114.143007
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -23.395
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -24.510
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -394.646422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.646422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.486058 (E_RNA)
where:
Base-Base interactions energy: -279.142
where: short stacking energy: -106.082
Base-Backbone interact. energy: -2.062
local terms energy: -115.282082
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -23.198
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -26.978
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -383.814605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.814605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.336358 (E_RNA)
where:
Base-Base interactions energy: -272.312
where: short stacking energy: -114.919
Base-Backbone interact. energy: -1.390
local terms energy: -114.634662
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -12.421
tors. eta vs tors. theta energy: -21.243
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -325.053991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.659003 (E_RNA)
where:
Base-Base interactions energy: -226.492
where: short stacking energy: -93.100
Base-Backbone interact. energy: -2.282
local terms energy: -104.884896
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -22.108
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -21.246
Dist. restrs. and SS energy: 8.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -316.362262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.362262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.138249 (E_RNA)
where:
Base-Base interactions energy: -233.881
where: short stacking energy: -95.542
Base-Backbone interact. energy: -2.134
local terms energy: -87.123944
where:
bonds (distance) C4'-P energy: -16.952
bonds (distance) P-C4' energy: -21.404
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -16.499
Dist. restrs. and SS energy: 6.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -527.636160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.636160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.818581 (E_RNA)
where:
Base-Base interactions energy: -373.131
where: short stacking energy: -161.476
Base-Backbone interact. energy: -0.009
local terms energy: -154.678946
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -36.723
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -44.744
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -466.844032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.844032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.718584 (E_RNA)
where:
Base-Base interactions energy: -342.896
where: short stacking energy: -144.831
Base-Backbone interact. energy: -0.215
local terms energy: -130.607235
where:
bonds (distance) C4'-P energy: -20.276
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -17.270
tors. eta vs tors. theta energy: -39.433
Dist. restrs. and SS energy: 6.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -419.263288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.263288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.269210 (E_RNA)
where:
Base-Base interactions energy: -294.263
where: short stacking energy: -135.421
Base-Backbone interact. energy: -0.481
local terms energy: -126.006948
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -28.506
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -406.440798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.155408 (E_RNA)
where:
Base-Base interactions energy: -281.686
where: short stacking energy: -108.210
Base-Backbone interact. energy: -0.640
local terms energy: -124.829177
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -26.475
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -392.021306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.021306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.254253 (E_RNA)
where:
Base-Base interactions energy: -290.886
where: short stacking energy: -113.422
Base-Backbone interact. energy: -0.152
local terms energy: -108.216864
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -23.408
flat angles C4'-P-C4' energy: -24.064
flat angles P-C4'-P energy: -9.136
tors. eta vs tors. theta energy: -24.390
Dist. restrs. and SS energy: 7.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -382.854007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.854007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.350753 (E_RNA)
where:
Base-Base interactions energy: -264.812
where: short stacking energy: -98.577
Base-Backbone interact. energy: -1.279
local terms energy: -119.259923
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -22.680
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -358.405841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.630894 (E_RNA)
where:
Base-Base interactions energy: -247.404
where: short stacking energy: -101.912
Base-Backbone interact. energy: 0.577
local terms energy: -113.804461
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -22.009
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -308.173462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.173462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.859605 (E_RNA)
where:
Base-Base interactions energy: -227.145
where: short stacking energy: -80.688
Base-Backbone interact. energy: 2.636
local terms energy: -89.350496
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -15.026
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -16.004
Dist. restrs. and SS energy: 5.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -526.078647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.078647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.268438 (E_RNA)
where:
Base-Base interactions energy: -373.223
where: short stacking energy: -162.009
Base-Backbone interact. energy: -0.008
local terms energy: -153.036937
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -44.671
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -466.324700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.324700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.501119 (E_RNA)
where:
Base-Base interactions energy: -331.539
where: short stacking energy: -146.249
Base-Backbone interact. energy: -0.478
local terms energy: -141.742587
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -25.529
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -40.088
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -411.338871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.338871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.817148 (E_RNA)
where:
Base-Base interactions energy: -287.765
where: short stacking energy: -121.741
Base-Backbone interact. energy: -0.494
local terms energy: -128.766566
where:
bonds (distance) C4'-P energy: -28.026
bonds (distance) P-C4' energy: -22.165
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -30.951
Dist. restrs. and SS energy: 4.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -401.922536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.664232 (E_RNA)
where:
Base-Base interactions energy: -297.079
where: short stacking energy: -112.651
Base-Backbone interact. energy: 0.238
local terms energy: -108.210759
where:
bonds (distance) C4'-P energy: -21.184
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -23.931
flat angles P-C4'-P energy: -9.761
tors. eta vs tors. theta energy: -23.650
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -400.083852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.083852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.957767 (E_RNA)
where:
Base-Base interactions energy: -279.281
where: short stacking energy: -111.422
Base-Backbone interact. energy: -0.940
local terms energy: -121.871938
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -23.376
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -27.438
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -373.882727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.882727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.571986 (E_RNA)
where:
Base-Base interactions energy: -252.638
where: short stacking energy: -113.516
Base-Backbone interact. energy: -0.286
local terms energy: -126.647997
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -27.718
Dist. restrs. and SS energy: 5.689 (S_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: 173
Temperature: 1.285714
Total energy: -329.629399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.629399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.967656 (E_RNA)
where:
Base-Base interactions energy: -229.850
where: short stacking energy: -86.780
Base-Backbone interact. energy: -1.939
local terms energy: -99.177833
where:
bonds (distance) C4'-P energy: -24.051
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -18.148
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -21.998
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -306.648301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.648301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.644846 (E_RNA)
where:
Base-Base interactions energy: -207.023
where: short stacking energy: -73.545
Base-Backbone interact. energy: -0.883
local terms energy: -109.738428
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -22.167
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -19.357
Dist. restrs. and SS energy: 10.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -519.580706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.580706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.793214 (E_RNA)
where:
Base-Base interactions energy: -370.884
where: short stacking energy: -157.496
Base-Backbone interact. energy: -0.010
local terms energy: -148.899321
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -455.993904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.993904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.938477 (E_RNA)
where:
Base-Base interactions energy: -329.808
where: short stacking energy: -145.306
Base-Backbone interact. energy: -0.344
local terms energy: -133.662407
where:
bonds (distance) C4'-P energy: -19.377
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -39.177
Dist. restrs. and SS energy: 6.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -420.520667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.520667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.118739 (E_RNA)
where:
Base-Base interactions energy: -295.556
where: short stacking energy: -114.836
Base-Backbone interact. energy: 0.327
local terms energy: -128.889678
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -32.161
flat angles C4'-P-C4' energy: -26.195
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -21.411
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -419.746452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.746452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.574633 (E_RNA)
where:
Base-Base interactions energy: -298.363
where: short stacking energy: -128.292
Base-Backbone interact. energy: -0.429
local terms energy: -125.840262
where:
bonds (distance) C4'-P energy: -17.418
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -29.504
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.058 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -405.663334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.663334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.430877 (E_RNA)
where:
Base-Base interactions energy: -283.538
where: short stacking energy: -109.576
Base-Backbone interact. energy: -0.759
local terms energy: -123.631902
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -25.476
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -27.304
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -344.547937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.547937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.995054 (E_RNA)
where:
Base-Base interactions energy: -242.512
where: short stacking energy: -98.771
Base-Backbone interact. energy: 1.475
local terms energy: -111.957234
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -24.462
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: -20.809
Dist. restrs. and SS energy: 8.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -331.991738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.991738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.774035 (E_RNA)
where:
Base-Base interactions energy: -236.323
where: short stacking energy: -81.496
Base-Backbone interact. energy: -0.730
local terms energy: -100.721295
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -23.352
flat angles C4'-P-C4' energy: -19.630
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -15.195
Dist. restrs. and SS energy: 5.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -315.555387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.555387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.497147 (E_RNA)
where:
Base-Base interactions energy: -215.758
where: short stacking energy: -91.674
Base-Backbone interact. energy: -0.952
local terms energy: -110.044127
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -21.295
tors. eta vs tors. theta energy: -13.993
Dist. restrs. and SS energy: 8.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -513.938860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.938860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.525226 (E_RNA)
where:
Base-Base interactions energy: -366.430
where: short stacking energy: -160.770
Base-Backbone interact. energy: -0.125
local terms energy: -147.970451
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -44.736
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -460.953903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.953903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.576739 (E_RNA)
where:
Base-Base interactions energy: -325.527
where: short stacking energy: -136.326
Base-Backbone interact. energy: -0.234
local terms energy: -143.143360
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -19.996
tors. eta vs tors. theta energy: -34.768
Dist. restrs. and SS energy: 7.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -415.366455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.366455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.700997 (E_RNA)
where:
Base-Base interactions energy: -309.429
where: short stacking energy: -116.238
Base-Backbone interact. energy: 1.200
local terms energy: -109.472064
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -16.576
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -397.806349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.806349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.664100 (E_RNA)
where:
Base-Base interactions energy: -278.927
where: short stacking energy: -111.124
Base-Backbone interact. energy: -0.829
local terms energy: -118.973120
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -28.016
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -22.326
Dist. restrs. and SS energy: 0.858 (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: 7
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -412.626070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.626070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.943453 (E_RNA)
where:
Base-Base interactions energy: -291.974
where: short stacking energy: -120.846
Base-Backbone interact. energy: 0.579
local terms energy: -126.017306
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -29.697
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -321.629921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.629921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.073867 (E_RNA)
where:
Base-Base interactions energy: -226.631
where: short stacking energy: -91.149
Base-Backbone interact. energy: -1.342
local terms energy: -110.100762
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -28.183
flat angles P-C4'-P energy: -14.467
tors. eta vs tors. theta energy: -15.657
Dist. restrs. and SS energy: 16.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -351.958291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.958291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.311216 (E_RNA)
where:
Base-Base interactions energy: -246.099
where: short stacking energy: -92.854
Base-Backbone interact. energy: 2.029
local terms energy: -116.241400
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -22.439
Dist. restrs. and SS energy: 8.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -300.969736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.969736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.515327 (E_RNA)
where:
Base-Base interactions energy: -215.129
where: short stacking energy: -81.469
Base-Backbone interact. energy: 0.597
local terms energy: -95.983599
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -12.247
Dist. restrs. and SS energy: 9.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -522.636998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.636998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.648490 (E_RNA)
where:
Base-Base interactions energy: -373.725
where: short stacking energy: -155.629
Base-Backbone interact. energy: -0.009
local terms energy: -148.915014
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -45.181
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -462.395582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.395582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.695106 (E_RNA)
where:
Base-Base interactions energy: -320.382
where: short stacking energy: -144.976
Base-Backbone interact. energy: 0.618
local terms energy: -148.930943
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -39.277
Dist. restrs. and SS energy: 6.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -429.941217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.941217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.283758 (E_RNA)
where:
Base-Base interactions energy: -311.380
where: short stacking energy: -117.586
Base-Backbone interact. energy: -1.233
local terms energy: -118.670651
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -23.003
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -406.184817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.184817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.687966 (E_RNA)
where:
Base-Base interactions energy: -301.713
where: short stacking energy: -115.406
Base-Backbone interact. energy: 4.351
local terms energy: -112.325659
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -25.259
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -412.700204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.700204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.776095 (E_RNA)
where:
Base-Base interactions energy: -299.128
where: short stacking energy: -110.097
Base-Backbone interact. energy: -0.456
local terms energy: -116.191604
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -27.243
Dist. restrs. and SS energy: 3.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -343.820439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.820439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.539354 (E_RNA)
where:
Base-Base interactions energy: -232.291
where: short stacking energy: -83.895
Base-Backbone interact. energy: -0.805
local terms energy: -122.443150
where:
bonds (distance) C4'-P energy: -26.940
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -13.742
Dist. restrs. and SS energy: 11.719 (S_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: 176
Temperature: 1.285714
Total energy: -344.620504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.620504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.184951 (E_RNA)
where:
Base-Base interactions energy: -240.678
where: short stacking energy: -98.208
Base-Backbone interact. energy: 0.802
local terms energy: -111.309114
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -22.451
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -10.009
tors. eta vs tors. theta energy: -22.429
Dist. restrs. and SS energy: 6.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -317.506402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.506402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.972221 (E_RNA)
where:
Base-Base interactions energy: -225.117
where: short stacking energy: -80.848
Base-Backbone interact. energy: 1.091
local terms energy: -105.946305
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -15.175
tors. eta vs tors. theta energy: -16.839
Dist. restrs. and SS energy: 12.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -516.525290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.737731 (E_RNA)
where:
Base-Base interactions energy: -369.081
where: short stacking energy: -159.514
Base-Backbone interact. energy: -0.176
local terms energy: -147.480779
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -27.698
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -44.033
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -454.730399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.730399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.182650 (E_RNA)
where:
Base-Base interactions energy: -317.234
where: short stacking energy: -135.577
Base-Backbone interact. energy: -0.240
local terms energy: -143.708270
where:
bonds (distance) C4'-P energy: -31.035
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -34.480
Dist. restrs. and SS energy: 6.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -435.335251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.335251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.448683 (E_RNA)
where:
Base-Base interactions energy: -310.250
where: short stacking energy: -116.847
Base-Backbone interact. energy: -2.323
local terms energy: -123.874952
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -25.645
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -434.544322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.544322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.060518 (E_RNA)
where:
Base-Base interactions energy: -301.168
where: short stacking energy: -134.393
Base-Backbone interact. energy: -0.340
local terms energy: -135.324551
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -32.559
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -410.535901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.535901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.131640 (E_RNA)
where:
Base-Base interactions energy: -302.435
where: short stacking energy: -102.601
Base-Backbone interact. energy: -0.911
local terms energy: -109.279540
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -14.982
flat angles P-C4'-P energy: -17.728
tors. eta vs tors. theta energy: -23.407
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -325.937888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.937888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.703295 (E_RNA)
where:
Base-Base interactions energy: -238.984
where: short stacking energy: -82.242
Base-Backbone interact. energy: 4.939
local terms energy: -102.658107
where:
bonds (distance) C4'-P energy: -24.550
bonds (distance) P-C4' energy: -21.827
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -12.791
Dist. restrs. and SS energy: 10.765 (S_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: 177
Temperature: 1.285714
Total energy: -344.626497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.626497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.538637 (E_RNA)
where:
Base-Base interactions energy: -244.317
where: short stacking energy: -98.728
Base-Backbone interact. energy: -0.178
local terms energy: -105.042973
where:
bonds (distance) C4'-P energy: -21.062
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -6.149
tors. eta vs tors. theta energy: -26.254
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -310.781989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.781989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.114695 (E_RNA)
where:
Base-Base interactions energy: -216.014
where: short stacking energy: -80.812
Base-Backbone interact. energy: -0.906
local terms energy: -101.194583
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -22.685
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -18.778
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -526.699763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.699763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.031411 (E_RNA)
where:
Base-Base interactions energy: -375.935
where: short stacking energy: -154.350
Base-Backbone interact. energy: -0.022
local terms energy: -151.073952
where:
bonds (distance) C4'-P energy: -24.973
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -465.539826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.539826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.030298 (E_RNA)
where:
Base-Base interactions energy: -322.428
where: short stacking energy: -136.008
Base-Backbone interact. energy: -0.148
local terms energy: -149.454021
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -35.887
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -35.432
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -433.154388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.154388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.964798 (E_RNA)
where:
Base-Base interactions energy: -300.324
where: short stacking energy: -123.299
Base-Backbone interact. energy: 0.955
local terms energy: -135.596407
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -18.589
tors. eta vs tors. theta energy: -29.820
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -410.263276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.263276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.569876 (E_RNA)
where:
Base-Base interactions energy: -285.463
where: short stacking energy: -104.866
Base-Backbone interact. energy: 0.544
local terms energy: -128.860950
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -22.361
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -406.275407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.275407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.531951 (E_RNA)
where:
Base-Base interactions energy: -300.313
where: short stacking energy: -109.621
Base-Backbone interact. energy: -0.353
local terms energy: -109.162494
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -26.729
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -23.745
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -322.262393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.262393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.180953 (E_RNA)
where:
Base-Base interactions energy: -233.190
where: short stacking energy: -85.080
Base-Backbone interact. energy: 0.186
local terms energy: -95.177227
where:
bonds (distance) C4'-P energy: -19.022
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -24.829
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -18.796
Dist. restrs. and SS energy: 5.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -312.264695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.264695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.909622 (E_RNA)
where:
Base-Base interactions energy: -214.201
where: short stacking energy: -90.257
Base-Backbone interact. energy: -0.895
local terms energy: -106.814169
where:
bonds (distance) C4'-P energy: -23.302
bonds (distance) P-C4' energy: -20.184
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -20.199
Dist. restrs. and SS energy: 9.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -321.786925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.786925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.969280 (E_RNA)
where:
Base-Base interactions energy: -233.613
where: short stacking energy: -93.734
Base-Backbone interact. energy: -0.215
local terms energy: -96.141537
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -28.386
flat angles C4'-P-C4' energy: -20.697
flat angles P-C4'-P energy: -10.429
tors. eta vs tors. theta energy: -22.826
Dist. restrs. and SS energy: 8.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -527.329181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.329181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.720406 (E_RNA)
where:
Base-Base interactions energy: -381.047
where: short stacking energy: -157.124
Base-Backbone interact. energy: -0.026
local terms energy: -146.648150
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -15.953
tors. eta vs tors. theta energy: -46.384
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -467.007077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.007077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.158420 (E_RNA)
where:
Base-Base interactions energy: -329.860
where: short stacking energy: -138.460
Base-Backbone interact. energy: -0.320
local terms energy: -142.977868
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -28.955
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -39.625
Dist. restrs. and SS energy: 6.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -435.674645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.674645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.837454 (E_RNA)
where:
Base-Base interactions energy: -298.904
where: short stacking energy: -126.508
Base-Backbone interact. energy: -0.129
local terms energy: -139.079278
where:
bonds (distance) C4'-P energy: -25.915
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -34.466
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -417.005770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.005770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.688871 (E_RNA)
where:
Base-Base interactions energy: -296.228
where: short stacking energy: -109.872
Base-Backbone interact. energy: -1.586
local terms energy: -122.380800
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -22.575
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -24.375
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -382.011247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.011247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.564014 (E_RNA)
where:
Base-Base interactions energy: -276.387
where: short stacking energy: -110.564
Base-Backbone interact. energy: 0.480
local terms energy: -110.455160
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -22.268
flat angles P-C4'-P energy: -13.222
tors. eta vs tors. theta energy: -27.046
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -323.776955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.776955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.428078 (E_RNA)
where:
Base-Base interactions energy: -222.772
where: short stacking energy: -99.965
Base-Backbone interact. energy: -0.723
local terms energy: -106.933187
where:
bonds (distance) C4'-P energy: -18.219
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -24.486
Dist. restrs. and SS energy: 6.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -314.771223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.771223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.764243 (E_RNA)
where:
Base-Base interactions energy: -226.840
where: short stacking energy: -93.148
Base-Backbone interact. energy: 1.599
local terms energy: -95.523726
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -17.941
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -17.533
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -334.714523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.714523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.730486 (E_RNA)
where:
Base-Base interactions energy: -222.723
where: short stacking energy: -92.605
Base-Backbone interact. energy: -0.688
local terms energy: -116.319596
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -23.176
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -22.061
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -521.171818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.171818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.524008 (E_RNA)
where:
Base-Base interactions energy: -380.971
where: short stacking energy: -157.971
Base-Backbone interact. energy: -0.165
local terms energy: -140.387644
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -28.746
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -19.664
tors. eta vs tors. theta energy: -42.680
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -474.766388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.766388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.703965 (E_RNA)
where:
Base-Base interactions energy: -326.463
where: short stacking energy: -141.594
Base-Backbone interact. energy: -0.369
local terms energy: -153.871310
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -41.156
Dist. restrs. and SS energy: 5.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -442.459634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.459634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.891673 (E_RNA)
where:
Base-Base interactions energy: -303.049
where: short stacking energy: -129.639
Base-Backbone interact. energy: -0.821
local terms energy: -141.858748
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -28.826
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -428.014858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.014858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.179102 (E_RNA)
where:
Base-Base interactions energy: -297.066
where: short stacking energy: -124.095
Base-Backbone interact. energy: -0.852
local terms energy: -132.525445
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -24.992
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -346.054383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.054383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.949752 (E_RNA)
where:
Base-Base interactions energy: -248.233
where: short stacking energy: -107.739
Base-Backbone interact. energy: -0.514
local terms energy: -107.202533
where:
bonds (distance) C4'-P energy: -22.776
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -14.106
tors. eta vs tors. theta energy: -19.523
Dist. restrs. and SS energy: 9.895 (S_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: 1.221429
Total energy: -371.843684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.843684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.775645 (E_RNA)
where:
Base-Base interactions energy: -253.109
where: short stacking energy: -91.529
Base-Backbone interact. energy: -1.092
local terms energy: -119.575267
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -19.263
tors. eta vs tors. theta energy: -22.348
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -338.803759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.803759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.249990 (E_RNA)
where:
Base-Base interactions energy: -231.640
where: short stacking energy: -86.928
Base-Backbone interact. energy: -0.299
local terms energy: -113.311144
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -15.070
Dist. restrs. and SS energy: 6.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -298.200172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.200172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.576089 (E_RNA)
where:
Base-Base interactions energy: -194.509
where: short stacking energy: -66.686
Base-Backbone interact. energy: -0.303
local terms energy: -112.764650
where:
bonds (distance) C4'-P energy: -31.238
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -8.459
Dist. restrs. and SS energy: 9.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -540.438750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.438750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.797580 (E_RNA)
where:
Base-Base interactions energy: -382.058
where: short stacking energy: -165.853
Base-Backbone interact. energy: -0.008
local terms energy: -158.732062
where:
bonds (distance) C4'-P energy: -28.423
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -48.244
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -482.669330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.669330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.334408 (E_RNA)
where:
Base-Base interactions energy: -337.134
where: short stacking energy: -137.295
Base-Backbone interact. energy: -0.422
local terms energy: -151.778182
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -39.913
Dist. restrs. and SS energy: 6.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -423.160017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.160017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.886542 (E_RNA)
where:
Base-Base interactions energy: -303.429
where: short stacking energy: -132.084
Base-Backbone interact. energy: -0.845
local terms energy: -124.612478
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -30.265
Dist. restrs. and SS energy: 5.727 (S_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: 181
Temperature: 1.092857
Total energy: -419.961662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.961662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.979839 (E_RNA)
where:
Base-Base interactions energy: -305.660
where: short stacking energy: -119.782
Base-Backbone interact. energy: -0.235
local terms energy: -118.084526
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -16.618
tors. eta vs tors. theta energy: -24.750
Dist. restrs. and SS energy: 4.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -366.710815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.710815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.905284 (E_RNA)
where:
Base-Base interactions energy: -246.428
where: short stacking energy: -108.040
Base-Backbone interact. energy: -1.834
local terms energy: -124.643153
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -21.171
Dist. restrs. and SS energy: 6.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -381.475576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.475576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.257072 (E_RNA)
where:
Base-Base interactions energy: -287.035
where: short stacking energy: -100.125
Base-Backbone interact. energy: -0.688
local terms energy: -95.533750
where:
bonds (distance) C4'-P energy: -17.076
bonds (distance) P-C4' energy: -20.655
flat angles C4'-P-C4' energy: -20.942
flat angles P-C4'-P energy: -10.264
tors. eta vs tors. theta energy: -26.597
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -353.075456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.075456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.046595 (E_RNA)
where:
Base-Base interactions energy: -242.680
where: short stacking energy: -92.082
Base-Backbone interact. energy: -0.334
local terms energy: -112.033282
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -27.392
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -18.530
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -306.933408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.933408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.430795 (E_RNA)
where:
Base-Base interactions energy: -223.081
where: short stacking energy: -76.802
Base-Backbone interact. energy: -1.069
local terms energy: -89.281149
where:
bonds (distance) C4'-P energy: -14.399
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -14.395
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -526.838301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.838301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.932868 (E_RNA)
where:
Base-Base interactions energy: -371.136
where: short stacking energy: -163.674
Base-Backbone interact. energy: -0.027
local terms energy: -155.770212
where:
bonds (distance) C4'-P energy: -21.108
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -463.773020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.773020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.056025 (E_RNA)
where:
Base-Base interactions energy: -322.906
where: short stacking energy: -138.999
Base-Backbone interact. energy: -0.581
local terms energy: -147.568560
where:
bonds (distance) C4'-P energy: -31.077
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -38.518
Dist. restrs. and SS energy: 7.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -440.377444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.377444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.911220 (E_RNA)
where:
Base-Base interactions energy: -310.655
where: short stacking energy: -134.942
Base-Backbone interact. energy: -0.620
local terms energy: -130.635827
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -30.860
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -425.040023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.040023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.000648 (E_RNA)
where:
Base-Base interactions energy: -309.473
where: short stacking energy: -121.871
Base-Backbone interact. energy: 1.757
local terms energy: -119.285199
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -21.014
flat angles C4'-P-C4' energy: -25.479
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -28.792
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -412.477309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.477309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.601618 (E_RNA)
where:
Base-Base interactions energy: -285.804
where: short stacking energy: -115.361
Base-Backbone interact. energy: -1.328
local terms energy: -128.469297
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -21.668
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -32.525
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -352.087545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.087545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.823150 (E_RNA)
where:
Base-Base interactions energy: -239.807
where: short stacking energy: -93.210
Base-Backbone interact. energy: -0.035
local terms energy: -115.981042
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -24.941
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -14.765
Dist. restrs. and SS energy: 3.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -358.798573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.798573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.656472 (E_RNA)
where:
Base-Base interactions energy: -244.328
where: short stacking energy: -106.192
Base-Backbone interact. energy: -0.264
local terms energy: -118.064311
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -33.255
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -9.580
tors. eta vs tors. theta energy: -22.529
Dist. restrs. and SS energy: 3.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -312.590070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.590070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.739858 (E_RNA)
where:
Base-Base interactions energy: -213.311
where: short stacking energy: -83.845
Base-Backbone interact. energy: -0.437
local terms energy: -112.233613
where:
bonds (distance) C4'-P energy: -25.504
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -21.541
Dist. restrs. and SS energy: 12.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -523.672121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.672121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.351316 (E_RNA)
where:
Base-Base interactions energy: -368.516
where: short stacking energy: -168.202
Base-Backbone interact. energy: -0.003
local terms energy: -155.832134
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -46.175
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -460.935737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.935737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.982548 (E_RNA)
where:
Base-Base interactions energy: -321.577
where: short stacking energy: -136.846
Base-Backbone interact. energy: -1.125
local terms energy: -142.137749
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -29.433
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.857 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -449.081350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.081350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.479011 (E_RNA)
where:
Base-Base interactions energy: -312.941
where: short stacking energy: -138.692
Base-Backbone interact. energy: -0.199
local terms energy: -143.338667
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -39.272
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -424.280009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.280009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.937098 (E_RNA)
where:
Base-Base interactions energy: -314.915
where: short stacking energy: -116.644
Base-Backbone interact. energy: 2.048
local terms energy: -113.070232
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -26.387
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -24.538
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -393.109881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.555939 (E_RNA)
where:
Base-Base interactions energy: -274.780
where: short stacking energy: -104.097
Base-Backbone interact. energy: -1.117
local terms energy: -121.659262
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -26.878
flat angles C4'-P-C4' energy: -22.613
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -26.773
Dist. restrs. and SS energy: 4.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -345.168769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.168769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.914807 (E_RNA)
where:
Base-Base interactions energy: -244.127
where: short stacking energy: -88.398
Base-Backbone interact. energy: -2.062
local terms energy: -100.726639
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -27.639
flat angles C4'-P-C4' energy: -19.711
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -16.269
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -327.969451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.491445 (E_RNA)
where:
Base-Base interactions energy: -237.187
where: short stacking energy: -98.869
Base-Backbone interact. energy: -0.201
local terms energy: -96.103164
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -22.728
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -18.218
Dist. restrs. and SS energy: 5.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -304.297326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.297326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.392822 (E_RNA)
where:
Base-Base interactions energy: -215.175
where: short stacking energy: -94.148
Base-Backbone interact. energy: -2.300
local terms energy: -98.918655
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -22.970
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -15.408
Dist. restrs. and SS energy: 12.095 (S_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: 184
Temperature: 0.900000
Total energy: -525.872910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.872910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.111875 (E_RNA)
where:
Base-Base interactions energy: -361.373
where: short stacking energy: -151.175
Base-Backbone interact. energy: -0.068
local terms energy: -164.670884
where:
bonds (distance) C4'-P energy: -31.650
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -26.272
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -461.586733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.586733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.664475 (E_RNA)
where:
Base-Base interactions energy: -321.468
where: short stacking energy: -130.923
Base-Backbone interact. energy: -0.598
local terms energy: -141.780089
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -26.880
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -32.234
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -441.126389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.126389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.454154 (E_RNA)
where:
Base-Base interactions energy: -311.631
where: short stacking energy: -124.212
Base-Backbone interact. energy: -0.301
local terms energy: -135.523042
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -32.484
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -422.050889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.050889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.996663 (E_RNA)
where:
Base-Base interactions energy: -309.218
where: short stacking energy: -122.892
Base-Backbone interact. energy: 2.097
local terms energy: -117.875480
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -21.475
Dist. restrs. and SS energy: 2.946 (S_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: 1.157143
Total energy: -391.554774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.554774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.956266 (E_RNA)
where:
Base-Base interactions energy: -277.242
where: short stacking energy: -107.735
Base-Backbone interact. energy: -0.701
local terms energy: -118.013245
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -29.320
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -24.440
Dist. restrs. and SS energy: 4.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -362.374410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.374410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.800919 (E_RNA)
where:
Base-Base interactions energy: -260.988
where: short stacking energy: -95.480
Base-Backbone interact. energy: 0.305
local terms energy: -104.117835
where:
bonds (distance) C4'-P energy: -26.439
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -24.018
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -19.485
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -330.592428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.592428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.194076 (E_RNA)
where:
Base-Base interactions energy: -222.318
where: short stacking energy: -81.560
Base-Backbone interact. energy: 0.019
local terms energy: -112.895705
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -23.420
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -17.619
Dist. restrs. and SS energy: 4.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -292.719971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.719971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.357307 (E_RNA)
where:
Base-Base interactions energy: -208.605
where: short stacking energy: -74.014
Base-Backbone interact. energy: -1.749
local terms energy: -91.003245
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -22.911
flat angles C4'-P-C4' energy: -23.832
flat angles P-C4'-P energy: -12.398
tors. eta vs tors. theta energy: -15.077
Dist. restrs. and SS energy: 8.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -528.587690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.587690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.615635 (E_RNA)
where:
Base-Base interactions energy: -371.451
where: short stacking energy: -156.150
Base-Backbone interact. energy: -0.488
local terms energy: -156.676657
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -463.220637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.220637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.265017 (E_RNA)
where:
Base-Base interactions energy: -325.016
where: short stacking energy: -143.720
Base-Backbone interact. energy: -0.152
local terms energy: -145.096507
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -39.125
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -456.144213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.144213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.208115 (E_RNA)
where:
Base-Base interactions energy: -316.000
where: short stacking energy: -136.330
Base-Backbone interact. energy: -0.495
local terms energy: -141.713345
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -28.088
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -35.263
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -428.795092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.795092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.232375 (E_RNA)
where:
Base-Base interactions energy: -309.997
where: short stacking energy: -123.204
Base-Backbone interact. energy: -0.647
local terms energy: -122.862192
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -22.658
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -25.076
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -376.017812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.017812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.049686 (E_RNA)
where:
Base-Base interactions energy: -253.057
where: short stacking energy: -92.817
Base-Backbone interact. energy: -1.145
local terms energy: -123.847322
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -32.821
flat angles C4'-P-C4' energy: -20.107
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -22.472
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -329.651588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.651588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.773654 (E_RNA)
where:
Base-Base interactions energy: -247.737
where: short stacking energy: -84.535
Base-Backbone interact. energy: -1.399
local terms energy: -85.637619
where:
bonds (distance) C4'-P energy: -20.533
bonds (distance) P-C4' energy: -19.734
flat angles C4'-P-C4' energy: -13.944
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -16.173
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -348.009826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.009826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.291188 (E_RNA)
where:
Base-Base interactions energy: -252.700
where: short stacking energy: -107.197
Base-Backbone interact. energy: -0.936
local terms energy: -102.654972
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -6.514
tors. eta vs tors. theta energy: -22.796
Dist. restrs. and SS energy: 8.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -312.122915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.122915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.339339 (E_RNA)
where:
Base-Base interactions energy: -221.116
where: short stacking energy: -85.307
Base-Backbone interact. energy: 1.725
local terms energy: -101.948591
where:
bonds (distance) C4'-P energy: -21.121
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -18.153
Dist. restrs. and SS energy: 9.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -533.383526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.383526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.461031 (E_RNA)
where:
Base-Base interactions energy: -381.768
where: short stacking energy: -156.378
Base-Backbone interact. energy: -0.084
local terms energy: -151.609579
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -42.020
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -460.622167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.622167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.952450 (E_RNA)
where:
Base-Base interactions energy: -324.662
where: short stacking energy: -125.647
Base-Backbone interact. energy: -0.237
local terms energy: -142.053683
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -25.461
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -36.583
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -437.736621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.736621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.253886 (E_RNA)
where:
Base-Base interactions energy: -311.049
where: short stacking energy: -114.037
Base-Backbone interact. energy: 0.568
local terms energy: -130.773006
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -28.177
Dist. restrs. and SS energy: 3.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -424.251811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.251811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.353102 (E_RNA)
where:
Base-Base interactions energy: -296.849
where: short stacking energy: -134.882
Base-Backbone interact. energy: -1.123
local terms energy: -132.381247
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -29.077
Dist. restrs. and SS energy: 6.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -382.517665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.517665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.535061 (E_RNA)
where:
Base-Base interactions energy: -270.634
where: short stacking energy: -103.724
Base-Backbone interact. energy: -1.303
local terms energy: -111.598309
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -23.537
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -22.212
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -320.674578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.674578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.722136 (E_RNA)
where:
Base-Base interactions energy: -229.356
where: short stacking energy: -87.596
Base-Backbone interact. energy: -1.713
local terms energy: -94.652938
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -16.731
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -14.056
Dist. restrs. and SS energy: 5.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -279.007812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.007812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.586510 (E_RNA)
where:
Base-Base interactions energy: -195.425
where: short stacking energy: -76.276
Base-Backbone interact. energy: -0.941
local terms energy: -96.220368
where:
bonds (distance) C4'-P energy: -21.365
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -9.681
Dist. restrs. and SS energy: 13.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -331.182851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.182851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.800454 (E_RNA)
where:
Base-Base interactions energy: -231.368
where: short stacking energy: -91.620
Base-Backbone interact. energy: 1.239
local terms energy: -104.671769
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -24.528
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: -12.443
Dist. restrs. and SS energy: 3.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -514.373458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.373458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.577038 (E_RNA)
where:
Base-Base interactions energy: -374.069
where: short stacking energy: -146.038
Base-Backbone interact. energy: -1.107
local terms energy: -140.768339
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -35.019
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -40.854
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -464.620726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.620726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.367734 (E_RNA)
where:
Base-Base interactions energy: -330.258
where: short stacking energy: -129.212
Base-Backbone interact. energy: 0.319
local terms energy: -141.429064
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -27.964
flat angles C4'-P-C4' energy: -25.631
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -37.093
Dist. restrs. and SS energy: 6.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -434.358581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.358581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.046956 (E_RNA)
where:
Base-Base interactions energy: -319.246
where: short stacking energy: -129.765
Base-Backbone interact. energy: 0.904
local terms energy: -118.792329
where:
bonds (distance) C4'-P energy: -22.901
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -9.856
tors. eta vs tors. theta energy: -29.386
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -434.806783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.806783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.369318 (E_RNA)
where:
Base-Base interactions energy: -300.174
where: short stacking energy: -121.283
Base-Backbone interact. energy: 0.116
local terms energy: -135.312032
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -33.364
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -27.277
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -384.362591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.362591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.570615 (E_RNA)
where:
Base-Base interactions energy: -275.386
where: short stacking energy: -91.256
Base-Backbone interact. energy: -0.742
local terms energy: -109.793557
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -19.237
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -27.136
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -344.961711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.961711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.434522 (E_RNA)
where:
Base-Base interactions energy: -250.451
where: short stacking energy: -101.225
Base-Backbone interact. energy: -1.254
local terms energy: -96.729818
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -21.745
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -11.380
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -289.453908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.453908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.771513 (E_RNA)
where:
Base-Base interactions energy: -208.121
where: short stacking energy: -81.041
Base-Backbone interact. energy: 0.413
local terms energy: -88.180185
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -13.156
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -14.922
Dist. restrs. and SS energy: 6.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -318.693291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.693291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.459611 (E_RNA)
where:
Base-Base interactions energy: -227.982
where: short stacking energy: -79.740
Base-Backbone interact. energy: -1.134
local terms energy: -99.343017
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -22.175
flat angles P-C4'-P energy: -10.577
tors. eta vs tors. theta energy: -18.672
Dist. restrs. and SS energy: 9.766 (S_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: -529.217782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.217782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.473064 (E_RNA)
where:
Base-Base interactions energy: -377.568
where: short stacking energy: -151.011
Base-Backbone interact. energy: -0.185
local terms energy: -151.720419
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -35.633
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -40.992
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -465.975564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.975564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.992197 (E_RNA)
where:
Base-Base interactions energy: -324.856
where: short stacking energy: -138.451
Base-Backbone interact. energy: -0.014
local terms energy: -148.296940
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -29.476
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -40.502
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -426.924165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.924165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.377675 (E_RNA)
where:
Base-Base interactions energy: -298.951
where: short stacking energy: -117.343
Base-Backbone interact. energy: 0.561
local terms energy: -131.487818
where:
bonds (distance) C4'-P energy: -22.511
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -25.996
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -29.206
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -418.144780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.144780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.788058 (E_RNA)
where:
Base-Base interactions energy: -293.382
where: short stacking energy: -109.099
Base-Backbone interact. energy: -0.479
local terms energy: -127.926980
where:
bonds (distance) C4'-P energy: -22.785
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -25.233
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -26.525
Dist. restrs. and SS energy: 3.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -363.450942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.450942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.831991 (E_RNA)
where:
Base-Base interactions energy: -258.752
where: short stacking energy: -94.489
Base-Backbone interact. energy: 0.972
local terms energy: -109.982646
where:
bonds (distance) C4'-P energy: -19.355
bonds (distance) P-C4' energy: -26.763
flat angles C4'-P-C4' energy: -19.635
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -23.169
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -345.867391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.867391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.861245 (E_RNA)
where:
Base-Base interactions energy: -245.662
where: short stacking energy: -99.770
Base-Backbone interact. energy: -1.098
local terms energy: -102.102116
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -23.283
Dist. restrs. and SS energy: 2.994 (S_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: 188
Temperature: 1.285714
Total energy: -317.381982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.381982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.767666 (E_RNA)
where:
Base-Base interactions energy: -225.869
where: short stacking energy: -80.791
Base-Backbone interact. energy: -0.417
local terms energy: -99.481665
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -19.289
flat angles C4'-P-C4' energy: -17.140
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -21.139
Dist. restrs. and SS energy: 8.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -284.488803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.726179 (E_RNA)
where:
Base-Base interactions energy: -195.193
where: short stacking energy: -80.797
Base-Backbone interact. energy: -0.861
local terms energy: -98.671782
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -18.790
flat angles P-C4'-P energy: -13.016
tors. eta vs tors. theta energy: -16.947
Dist. restrs. and SS energy: 10.237 (S_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: -535.398846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.398846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.796931 (E_RNA)
where:
Base-Base interactions energy: -373.279
where: short stacking energy: -153.565
Base-Backbone interact. energy: -0.377
local terms energy: -162.725634
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -40.796
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -477.572194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.572194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.732940 (E_RNA)
where:
Base-Base interactions energy: -342.224
where: short stacking energy: -146.479
Base-Backbone interact. energy: -0.568
local terms energy: -141.941891
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -38.343
Dist. restrs. and SS energy: 7.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -423.461176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.461176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.675802 (E_RNA)
where:
Base-Base interactions energy: -301.393
where: short stacking energy: -117.991
Base-Backbone interact. energy: -0.170
local terms energy: -125.508507
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -23.912
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -28.843
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -423.439130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.439130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.044975 (E_RNA)
where:
Base-Base interactions energy: -307.906
where: short stacking energy: -117.305
Base-Backbone interact. energy: 0.276
local terms energy: -120.414964
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -21.893
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -385.952024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.952024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.875244 (E_RNA)
where:
Base-Base interactions energy: -274.853
where: short stacking energy: -101.152
Base-Backbone interact. energy: -1.493
local terms energy: -112.529685
where:
bonds (distance) C4'-P energy: -22.367
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -27.017
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -22.458
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -345.312860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.312860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.461615 (E_RNA)
where:
Base-Base interactions energy: -243.597
where: short stacking energy: -90.936
Base-Backbone interact. energy: -0.502
local terms energy: -107.362609
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -21.218
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -7.551
tors. eta vs tors. theta energy: -20.772
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -347.306539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.306539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.325800 (E_RNA)
where:
Base-Base interactions energy: -244.578
where: short stacking energy: -83.559
Base-Backbone interact. energy: -2.325
local terms energy: -102.422449
where:
bonds (distance) C4'-P energy: -18.580
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -25.592
flat angles P-C4'-P energy: -14.718
tors. eta vs tors. theta energy: -15.865
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -299.483649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.483649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.714875 (E_RNA)
where:
Base-Base interactions energy: -212.037
where: short stacking energy: -85.528
Base-Backbone interact. energy: -0.491
local terms energy: -97.186623
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -15.716
flat angles P-C4'-P energy: -13.954
tors. eta vs tors. theta energy: -15.957
Dist. restrs. and SS energy: 10.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -526.470479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.470479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.815908 (E_RNA)
where:
Base-Base interactions energy: -370.293
where: short stacking energy: -148.919
Base-Backbone interact. energy: -0.703
local terms energy: -156.735718
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -22.740
tors. eta vs tors. theta energy: -42.859
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -470.861306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.861306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.177145 (E_RNA)
where:
Base-Base interactions energy: -328.816
where: short stacking energy: -138.411
Base-Backbone interact. energy: -0.236
local terms energy: -148.125098
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -28.330
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -39.836
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -418.714339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.252490 (E_RNA)
where:
Base-Base interactions energy: -308.087
where: short stacking energy: -115.429
Base-Backbone interact. energy: 0.074
local terms energy: -114.239709
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -26.868
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -17.383
Dist. restrs. and SS energy: 3.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -430.177377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.177377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.136908 (E_RNA)
where:
Base-Base interactions energy: -303.865
where: short stacking energy: -124.407
Base-Backbone interact. energy: 2.141
local terms energy: -131.349895
where:
bonds (distance) C4'-P energy: -22.363
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -28.196
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -387.706238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.706238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.194907 (E_RNA)
where:
Base-Base interactions energy: -282.311
where: short stacking energy: -91.195
Base-Backbone interact. energy: -1.926
local terms energy: -106.072588
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -17.152
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -335.692110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.692110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.521245 (E_RNA)
where:
Base-Base interactions energy: -236.387
where: short stacking energy: -94.690
Base-Backbone interact. energy: 2.762
local terms energy: -109.896764
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -18.888
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -23.515
Dist. restrs. and SS energy: 7.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -345.546358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.546358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.993675 (E_RNA)
where:
Base-Base interactions energy: -256.238
where: short stacking energy: -93.243
Base-Backbone interact. energy: -1.228
local terms energy: -96.528440
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -22.485
flat angles C4'-P-C4' energy: -21.092
flat angles P-C4'-P energy: -16.688
tors. eta vs tors. theta energy: -19.117
Dist. restrs. and SS energy: 8.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -297.462444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.462444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.177694 (E_RNA)
where:
Base-Base interactions energy: -199.198
where: short stacking energy: -80.792
Base-Backbone interact. energy: -0.252
local terms energy: -104.727920
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -24.758
flat angles P-C4'-P energy: -12.663
tors. eta vs tors. theta energy: -12.634
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -536.670769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.670769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.815192 (E_RNA)
where:
Base-Base interactions energy: -386.852
where: short stacking energy: -157.145
Base-Backbone interact. energy: -0.303
local terms energy: -149.660387
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -43.286
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -458.741093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.741093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.893355 (E_RNA)
where:
Base-Base interactions energy: -328.106
where: short stacking energy: -133.386
Base-Backbone interact. energy: -0.339
local terms energy: -132.448712
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -26.700
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -462.798461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.798461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.295264 (E_RNA)
where:
Base-Base interactions energy: -322.865
where: short stacking energy: -133.263
Base-Backbone interact. energy: -0.991
local terms energy: -145.439152
where:
bonds (distance) C4'-P energy: -27.774
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -38.688
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -422.384059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.384059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.427932 (E_RNA)
where:
Base-Base interactions energy: -296.293
where: short stacking energy: -105.324
Base-Backbone interact. energy: -2.762
local terms energy: -124.373643
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -19.891
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -411.200637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.289372 (E_RNA)
where:
Base-Base interactions energy: -281.082
where: short stacking energy: -120.282
Base-Backbone interact. energy: 0.136
local terms energy: -133.343291
where:
bonds (distance) C4'-P energy: -24.961
bonds (distance) P-C4' energy: -30.605
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -31.839
Dist. restrs. and SS energy: 3.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -369.362536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.362536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.136715 (E_RNA)
where:
Base-Base interactions energy: -261.972
where: short stacking energy: -93.400
Base-Backbone interact. energy: 0.315
local terms energy: -110.479133
where:
bonds (distance) C4'-P energy: -24.499
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -23.896
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -19.765
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -366.531720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.963866 (E_RNA)
where:
Base-Base interactions energy: -259.469
where: short stacking energy: -114.447
Base-Backbone interact. energy: -0.241
local terms energy: -112.254008
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -25.258
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -27.195
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -287.986997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.986997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.512782 (E_RNA)
where:
Base-Base interactions energy: -197.355
where: short stacking energy: -76.920
Base-Backbone interact. energy: 0.447
local terms energy: -96.605153
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -23.037
flat angles C4'-P-C4' energy: -23.972
flat angles P-C4'-P energy: -11.843
tors. eta vs tors. theta energy: -15.880
Dist. restrs. and SS energy: 5.526 (S_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: 192
Temperature: 0.900000
Total energy: -530.135304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.135304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.529728 (E_RNA)
where:
Base-Base interactions energy: -376.846
where: short stacking energy: -155.343
Base-Backbone interact. energy: -0.370
local terms energy: -153.313520
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -42.303
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -455.460232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.460232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.644948 (E_RNA)
where:
Base-Base interactions energy: -326.331
where: short stacking energy: -131.030
Base-Backbone interact. energy: -0.886
local terms energy: -131.769764
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -26.701
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -416.740988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.740988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.469725 (E_RNA)
where:
Base-Base interactions energy: -303.571
where: short stacking energy: -109.783
Base-Backbone interact. energy: -0.438
local terms energy: -113.483126
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -23.378
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -453.605260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.605260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.423143 (E_RNA)
where:
Base-Base interactions energy: -334.063
where: short stacking energy: -143.177
Base-Backbone interact. energy: -0.773
local terms energy: -126.587999
where:
bonds (distance) C4'-P energy: -21.055
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -28.360
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -36.530
Dist. restrs. and SS energy: 7.818 (S_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: 192
Temperature: 1.157143
Total energy: -376.294220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.294220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.627728 (E_RNA)
where:
Base-Base interactions energy: -262.421
where: short stacking energy: -95.207
Base-Backbone interact. energy: -0.888
local terms energy: -117.318709
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -33.678
flat angles C4'-P-C4' energy: -24.584
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -17.525
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -398.552811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.552811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.846662 (E_RNA)
where:
Base-Base interactions energy: -280.177
where: short stacking energy: -119.901
Base-Backbone interact. energy: -0.432
local terms energy: -123.258489
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -26.068
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -32.398
Dist. restrs. and SS energy: 5.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -350.042240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.042240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.038001 (E_RNA)
where:
Base-Base interactions energy: -248.905
where: short stacking energy: -98.414
Base-Backbone interact. energy: -0.122
local terms energy: -104.011069
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -22.188
flat angles P-C4'-P energy: -15.646
tors. eta vs tors. theta energy: -21.610
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -288.549085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.549085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.410863 (E_RNA)
where:
Base-Base interactions energy: -224.379
where: short stacking energy: -81.733
Base-Backbone interact. energy: 2.714
local terms energy: -73.745071
where:
bonds (distance) C4'-P energy: -5.338
bonds (distance) P-C4' energy: -19.296
flat angles C4'-P-C4' energy: -20.720
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -14.341
Dist. restrs. and SS energy: 6.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -524.270812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.270812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.590912 (E_RNA)
where:
Base-Base interactions energy: -379.016
where: short stacking energy: -157.852
Base-Backbone interact. energy: -0.085
local terms energy: -145.489626
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -41.795
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -474.212934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.212934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.552062 (E_RNA)
where:
Base-Base interactions energy: -337.497
where: short stacking energy: -132.281
Base-Backbone interact. energy: -0.452
local terms energy: -138.602874
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -27.145
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -411.012343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.012343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.475592 (E_RNA)
where:
Base-Base interactions energy: -297.883
where: short stacking energy: -102.010
Base-Backbone interact. energy: -2.549
local terms energy: -111.044384
where:
bonds (distance) C4'-P energy: -19.366
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -13.759
tors. eta vs tors. theta energy: -18.846
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -446.196679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.615664 (E_RNA)
where:
Base-Base interactions energy: -319.596
where: short stacking energy: -130.248
Base-Backbone interact. energy: -0.606
local terms energy: -133.413922
where:
bonds (distance) C4'-P energy: -23.317
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -24.660
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -37.549
Dist. restrs. and SS energy: 7.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -357.140227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.140227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.191468 (E_RNA)
where:
Base-Base interactions energy: -257.265
where: short stacking energy: -100.687
Base-Backbone interact. energy: 0.204
local terms energy: -105.130749
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -16.758
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -13.856
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -402.097752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.097752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.762260 (E_RNA)
where:
Base-Base interactions energy: -282.688
where: short stacking energy: -115.181
Base-Backbone interact. energy: -0.940
local terms energy: -123.134769
where:
bonds (distance) C4'-P energy: -23.285
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -23.726
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -31.989
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -321.797894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.797894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.482404 (E_RNA)
where:
Base-Base interactions energy: -212.761
where: short stacking energy: -76.303
Base-Backbone interact. energy: 2.206
local terms energy: -113.927483
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -19.838
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -286.721385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.721385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.308795 (E_RNA)
where:
Base-Base interactions energy: -210.107
where: short stacking energy: -96.909
Base-Backbone interact. energy: -0.675
local terms energy: -85.527623
where:
bonds (distance) C4'-P energy: -12.941
bonds (distance) P-C4' energy: -19.863
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -9.540
Dist. restrs. and SS energy: 9.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -525.710794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.710794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.551376 (E_RNA)
where:
Base-Base interactions energy: -367.382
where: short stacking energy: -154.673
Base-Backbone interact. energy: -0.139
local terms energy: -159.030211
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -31.766
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -43.239
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -463.776824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.776824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.810093 (E_RNA)
where:
Base-Base interactions energy: -324.071
where: short stacking energy: -135.939
Base-Backbone interact. energy: -0.821
local terms energy: -142.135653
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -28.414
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -456.502515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.502515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.104763 (E_RNA)
where:
Base-Base interactions energy: -318.323
where: short stacking energy: -133.299
Base-Backbone interact. energy: -0.220
local terms energy: -145.562049
where:
bonds (distance) C4'-P energy: -33.051
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -33.007
Dist. restrs. and SS energy: 7.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -412.904495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.904495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.642185 (E_RNA)
where:
Base-Base interactions energy: -289.122
where: short stacking energy: -106.025
Base-Backbone interact. energy: -1.312
local terms energy: -123.208459
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -22.618
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -22.029
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -428.227193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.227193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.648728 (E_RNA)
where:
Base-Base interactions energy: -306.113
where: short stacking energy: -116.183
Base-Backbone interact. energy: 2.340
local terms energy: -127.612044
where:
bonds (distance) C4'-P energy: -23.301
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -32.606
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -363.229763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.739061 (E_RNA)
where:
Base-Base interactions energy: -255.610
where: short stacking energy: -96.877
Base-Backbone interact. energy: -0.324
local terms energy: -107.804990
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -26.572
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -13.448
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -347.849649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.849649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.687095 (E_RNA)
where:
Base-Base interactions energy: -252.208
where: short stacking energy: -111.951
Base-Backbone interact. energy: -0.292
local terms energy: -100.187618
where:
bonds (distance) C4'-P energy: -15.939
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -21.160
Dist. restrs. and SS energy: 4.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -275.801828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.801828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.191123 (E_RNA)
where:
Base-Base interactions energy: -186.763
where: short stacking energy: -65.935
Base-Backbone interact. energy: 0.982
local terms energy: -98.410425
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -22.143
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -4.841
Dist. restrs. and SS energy: 8.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -522.731390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.731390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.924004 (E_RNA)
where:
Base-Base interactions energy: -372.727
where: short stacking energy: -153.672
Base-Backbone interact. energy: -0.078
local terms energy: -150.119427
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -42.475
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -459.305528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.305528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.525118 (E_RNA)
where:
Base-Base interactions energy: -325.662
where: short stacking energy: -142.930
Base-Backbone interact. energy: -0.182
local terms energy: -140.680276
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -24.089
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -36.823
Dist. restrs. and SS energy: 7.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -448.108058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.785830 (E_RNA)
where:
Base-Base interactions energy: -325.340
where: short stacking energy: -125.226
Base-Backbone interact. energy: -0.472
local terms energy: -125.974083
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -21.932
flat angles C4'-P-C4' energy: -29.230
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -28.823
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -413.794010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.794010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.850203 (E_RNA)
where:
Base-Base interactions energy: -294.872
where: short stacking energy: -109.560
Base-Backbone interact. energy: -2.503
local terms energy: -117.475525
where:
bonds (distance) C4'-P energy: -14.412
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -30.197
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -407.860878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.860878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.091090 (E_RNA)
where:
Base-Base interactions energy: -288.219
where: short stacking energy: -122.624
Base-Backbone interact. energy: -0.538
local terms energy: -126.334314
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -14.077
tors. eta vs tors. theta energy: -40.033
Dist. restrs. and SS energy: 7.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -385.503835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.503835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.032603 (E_RNA)
where:
Base-Base interactions energy: -269.606
where: short stacking energy: -99.527
Base-Backbone interact. energy: -0.349
local terms energy: -116.078070
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -8.740
tors. eta vs tors. theta energy: -20.186
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -355.251436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.251436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.272621 (E_RNA)
where:
Base-Base interactions energy: -248.568
where: short stacking energy: -96.298
Base-Backbone interact. energy: -1.009
local terms energy: -108.695446
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -18.352
tors. eta vs tors. theta energy: -23.132
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -290.104680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.104680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.740006 (E_RNA)
where:
Base-Base interactions energy: -202.991
where: short stacking energy: -80.346
Base-Backbone interact. energy: 6.973
local terms energy: -107.722190
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -13.273
Dist. restrs. and SS energy: 13.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -515.453525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.453525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.936416 (E_RNA)
where:
Base-Base interactions energy: -358.330
where: short stacking energy: -153.025
Base-Backbone interact. energy: -0.315
local terms energy: -157.318214
where:
bonds (distance) C4'-P energy: -30.282
bonds (distance) P-C4' energy: -33.725
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -40.867
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -462.985644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.985644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.910233 (E_RNA)
where:
Base-Base interactions energy: -323.686
where: short stacking energy: -139.911
Base-Backbone interact. energy: 0.609
local terms energy: -147.832977
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -37.871
Dist. restrs. and SS energy: 7.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -415.348509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.348509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.436700 (E_RNA)
where:
Base-Base interactions energy: -288.735
where: short stacking energy: -117.973
Base-Backbone interact. energy: -0.309
local terms energy: -127.392085
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -26.166
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -434.814261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.814261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.135738 (E_RNA)
where:
Base-Base interactions energy: -311.606
where: short stacking energy: -121.928
Base-Backbone interact. energy: -0.397
local terms energy: -126.132421
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -26.705
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -380.583521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.583521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.629981 (E_RNA)
where:
Base-Base interactions energy: -264.979
where: short stacking energy: -106.148
Base-Backbone interact. energy: -1.555
local terms energy: -117.095182
where:
bonds (distance) C4'-P energy: -21.654
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -13.972
tors. eta vs tors. theta energy: -22.671
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -388.884333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.884333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.785262 (E_RNA)
where:
Base-Base interactions energy: -271.850
where: short stacking energy: -122.406
Base-Backbone interact. energy: -1.164
local terms energy: -122.771461
where:
bonds (distance) C4'-P energy: -23.778
bonds (distance) P-C4' energy: -22.093
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -33.506
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -353.679284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.679284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.940540 (E_RNA)
where:
Base-Base interactions energy: -252.295
where: short stacking energy: -105.957
Base-Backbone interact. energy: -0.040
local terms energy: -106.605415
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -11.004
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -26.059
Dist. restrs. and SS energy: 5.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -309.883478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.423035 (E_RNA)
where:
Base-Base interactions energy: -231.517
where: short stacking energy: -86.381
Base-Backbone interact. energy: 0.404
local terms energy: -86.310131
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -11.142
flat angles C4'-P-C4' energy: -20.864
flat angles P-C4'-P energy: -16.260
tors. eta vs tors. theta energy: -11.840
Dist. restrs. and SS energy: 7.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -521.163417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.163417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.423942 (E_RNA)
where:
Base-Base interactions energy: -375.647
where: short stacking energy: -149.855
Base-Backbone interact. energy: -0.194
local terms energy: -145.582819
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -41.363
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -464.866494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.866494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.482071 (E_RNA)
where:
Base-Base interactions energy: -319.405
where: short stacking energy: -134.444
Base-Backbone interact. energy: -0.334
local terms energy: -153.743054
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -31.808
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -37.982
Dist. restrs. and SS energy: 8.616 (S_DIST_RNA)
chem. 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: 1.028571
Total energy: -423.818412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.818412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.640350 (E_RNA)
where:
Base-Base interactions energy: -292.833
where: short stacking energy: -118.150
Base-Backbone interact. energy: -2.135
local terms energy: -132.672442
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -29.197
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -424.842950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.842950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.825172 (E_RNA)
where:
Base-Base interactions energy: -308.880
where: short stacking energy: -124.898
Base-Backbone interact. energy: -0.013
local terms energy: -117.932086
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -28.064
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -378.873831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.506002 (E_RNA)
where:
Base-Base interactions energy: -255.356
where: short stacking energy: -117.360
Base-Backbone interact. energy: 0.852
local terms energy: -131.002004
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -17.105
tors. eta vs tors. theta energy: -31.163
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -377.690690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.690690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.296073 (E_RNA)
where:
Base-Base interactions energy: -269.979
where: short stacking energy: -111.246
Base-Backbone interact. energy: 0.628
local terms energy: -118.944669
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -22.763
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -28.093
Dist. restrs. and SS energy: 10.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -340.555138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.555138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.522428 (E_RNA)
where:
Base-Base interactions energy: -241.154
where: short stacking energy: -93.717
Base-Backbone interact. energy: -0.369
local terms energy: -100.999813
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -25.112
flat angles P-C4'-P energy: -13.214
tors. eta vs tors. theta energy: -16.337
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -309.412477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.412477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.008441 (E_RNA)
where:
Base-Base interactions energy: -214.709
where: short stacking energy: -71.882
Base-Backbone interact. energy: -0.664
local terms energy: -96.635912
where:
bonds (distance) C4'-P energy: -24.453
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -23.530
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -10.195
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -470.859393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.859393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.483274 (E_RNA)
where:
Base-Base interactions energy: -340.877
where: short stacking energy: -140.679
Base-Backbone interact. energy: -1.348
local terms energy: -135.257808
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -16.131
tors. eta vs tors. theta energy: -33.755
Dist. restrs. and SS energy: 6.624 (S_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: 198
Temperature: 0.964286
Total energy: -509.672568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.865698 (E_RNA)
where:
Base-Base interactions energy: -369.571
where: short stacking energy: -151.447
Base-Backbone interact. energy: -0.166
local terms energy: -140.128842
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -31.089
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -43.483
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -442.069065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.069065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.662265 (E_RNA)
where:
Base-Base interactions energy: -310.384
where: short stacking energy: -126.293
Base-Backbone interact. energy: 0.437
local terms energy: -133.715760
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -28.942
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -427.518368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.518368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.610430 (E_RNA)
where:
Base-Base interactions energy: -310.562
where: short stacking energy: -124.214
Base-Backbone interact. energy: 2.097
local terms energy: -120.144785
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -21.987
flat angles C4'-P-C4' energy: -26.112
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -26.805
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -412.563522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.563522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.916943 (E_RNA)
where:
Base-Base interactions energy: -283.341
where: short stacking energy: -122.316
Base-Backbone interact. energy: -1.132
local terms energy: -132.443716
where:
bonds (distance) C4'-P energy: -21.453
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -31.938
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -376.275299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.275299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.213339 (E_RNA)
where:
Base-Base interactions energy: -271.016
where: short stacking energy: -100.221
Base-Backbone interact. energy: -2.448
local terms energy: -106.749478
where:
bonds (distance) C4'-P energy: -13.373
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -25.434
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -353.985435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.985435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.580348 (E_RNA)
where:
Base-Base interactions energy: -252.468
where: short stacking energy: -93.016
Base-Backbone interact. energy: -0.041
local terms energy: -104.071104
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -25.416
flat angles P-C4'-P energy: -16.006
tors. eta vs tors. theta energy: -16.334
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -288.882506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.882506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.170280 (E_RNA)
where:
Base-Base interactions energy: -198.575
where: short stacking energy: -75.349
Base-Backbone interact. energy: -0.645
local terms energy: -96.950568
where:
bonds (distance) C4'-P energy: -20.934
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -17.939
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -11.444
Dist. restrs. and SS energy: 7.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -474.805350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.805350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.339705 (E_RNA)
where:
Base-Base interactions energy: -347.851
where: short stacking energy: -137.057
Base-Backbone interact. energy: -0.510
local terms energy: -133.979044
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -33.313
Dist. restrs. and SS energy: 7.534 (S_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: 199
Temperature: 0.964286
Total energy: -506.212136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.248837 (E_RNA)
where:
Base-Base interactions energy: -362.078
where: short stacking energy: -147.101
Base-Backbone interact. energy: -0.487
local terms energy: -143.683900
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -21.255
tors. eta vs tors. theta energy: -40.029
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -441.962025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.962025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.174250 (E_RNA)
where:
Base-Base interactions energy: -309.579
where: short stacking energy: -131.793
Base-Backbone interact. energy: -0.426
local terms energy: -135.296931
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -30.717
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -427.777359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.777359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.858971 (E_RNA)
where:
Base-Base interactions energy: -303.226
where: short stacking energy: -117.648
Base-Backbone interact. energy: -2.486
local terms energy: -123.146903
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -24.302
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -27.652
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -397.641585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.641585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.309814 (E_RNA)
where:
Base-Base interactions energy: -269.786
where: short stacking energy: -109.034
Base-Backbone interact. energy: -1.041
local terms energy: -131.518665
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -26.588
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -378.127238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.127238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.667039 (E_RNA)
where:
Base-Base interactions energy: -270.724
where: short stacking energy: -102.277
Base-Backbone interact. energy: -1.412
local terms energy: -110.531180
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -14.658
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -22.856
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -361.379757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.379757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.041037 (E_RNA)
where:
Base-Base interactions energy: -249.636
where: short stacking energy: -88.255
Base-Backbone interact. energy: -0.251
local terms energy: -113.154269
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -23.096
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -16.701
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -310.678419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.678419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.881695 (E_RNA)
where:
Base-Base interactions energy: -208.271
where: short stacking energy: -80.337
Base-Backbone interact. energy: -1.990
local terms energy: -108.620891
where:
bonds (distance) C4'-P energy: -19.371
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -15.940
Dist. restrs. and SS energy: 8.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -515.470756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.470756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.626124 (E_RNA)
where:
Base-Base interactions energy: -355.915
where: short stacking energy: -149.056
Base-Backbone interact. energy: -0.255
local terms energy: -159.456689
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -27.375
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -42.584
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -461.605850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.605850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.245626 (E_RNA)
where:
Base-Base interactions energy: -325.133
where: short stacking energy: -138.131
Base-Backbone interact. energy: -0.310
local terms energy: -143.802563
where:
bonds (distance) C4'-P energy: -25.712
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -35.641
Dist. restrs. and SS energy: 7.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -432.987399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.987399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.361319 (E_RNA)
where:
Base-Base interactions energy: -310.275
where: short stacking energy: -127.994
Base-Backbone interact. energy: 0.699
local terms energy: -127.785164
where:
bonds (distance) C4'-P energy: -21.560
bonds (distance) P-C4' energy: -33.831
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -25.395
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -437.408913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.408913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.707376 (E_RNA)
where:
Base-Base interactions energy: -294.996
where: short stacking energy: -116.084
Base-Backbone interact. energy: -0.932
local terms energy: -143.779687
where:
bonds (distance) C4'-P energy: -29.480
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -29.875
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -380.199636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.739483 (E_RNA)
where:
Base-Base interactions energy: -265.786
where: short stacking energy: -116.779
Base-Backbone interact. energy: -0.498
local terms energy: -119.479763
where:
bonds (distance) C4'-P energy: -20.856
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -24.800
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -27.194
Dist. restrs. and SS energy: 5.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -396.324826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.562222 (E_RNA)
where:
Base-Base interactions energy: -285.060
where: short stacking energy: -116.609
Base-Backbone interact. energy: 1.351
local terms energy: -116.853872
where:
bonds (distance) C4'-P energy: -23.116
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -25.341
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -26.488
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -349.992534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.992534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.885182 (E_RNA)
where:
Base-Base interactions energy: -248.184
where: short stacking energy: -99.745
Base-Backbone interact. energy: 0.172
local terms energy: -103.872958
where:
bonds (distance) C4'-P energy: -19.936
bonds (distance) P-C4' energy: -21.975
flat angles C4'-P-C4' energy: -25.819
flat angles P-C4'-P energy: -16.686
tors. eta vs tors. theta energy: -19.456
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -299.367989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.324489 (E_RNA)
where:
Base-Base interactions energy: -208.764
where: short stacking energy: -75.966
Base-Backbone interact. energy: -0.028
local terms energy: -96.533013
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -22.325
flat angles C4'-P-C4' energy: -22.568
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -11.315
Dist. restrs. and SS energy: 5.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -508.563946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.563946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.086078 (E_RNA)
where:
Base-Base interactions energy: -361.978
where: short stacking energy: -146.671
Base-Backbone interact. energy: -0.281
local terms energy: -146.826925
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -41.765
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -450.133972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.133972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.967750 (E_RNA)
where:
Base-Base interactions energy: -327.047
where: short stacking energy: -131.897
Base-Backbone interact. energy: -0.366
local terms energy: -125.554333
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -32.370
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -445.310726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.310726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.394961 (E_RNA)
where:
Base-Base interactions energy: -317.040
where: short stacking energy: -130.227
Base-Backbone interact. energy: -0.200
local terms energy: -135.154843
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -29.768
flat angles C4'-P-C4' energy: -25.927
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -33.945
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -427.654467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.654467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.344390 (E_RNA)
where:
Base-Base interactions energy: -310.329
where: short stacking energy: -114.092
Base-Backbone interact. energy: -2.945
local terms energy: -117.069875
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -20.738
flat angles P-C4'-P energy: -16.142
tors. eta vs tors. theta energy: -28.076
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -409.153820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.153820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.773151 (E_RNA)
where:
Base-Base interactions energy: -286.941
where: short stacking energy: -121.697
Base-Backbone interact. energy: 0.351
local terms energy: -126.183387
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -22.489
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -30.284
Dist. restrs. and SS energy: 3.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -356.768749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.768749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.898835 (E_RNA)
where:
Base-Base interactions energy: -240.108
where: short stacking energy: -90.151
Base-Backbone interact. energy: -0.392
local terms energy: -121.399015
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -20.695
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -357.233289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.233289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.586877 (E_RNA)
where:
Base-Base interactions energy: -248.458
where: short stacking energy: -90.959
Base-Backbone interact. energy: 2.604
local terms energy: -116.732789
where:
bonds (distance) C4'-P energy: -27.227
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -17.925
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -292.536536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.536536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.850710 (E_RNA)
where:
Base-Base interactions energy: -198.608
where: short stacking energy: -79.139
Base-Backbone interact. energy: -1.516
local terms energy: -103.726975
where:
bonds (distance) C4'-P energy: -31.805
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -18.831
Dist. restrs. and SS energy: 11.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -470.328857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.328857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.256535 (E_RNA)
where:
Base-Base interactions energy: -332.858
where: short stacking energy: -131.872
Base-Backbone interact. energy: -0.094
local terms energy: -142.303764
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -31.170
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -524.103203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.103203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.177564 (E_RNA)
where:
Base-Base interactions energy: -372.022
where: short stacking energy: -153.456
Base-Backbone interact. energy: -0.046
local terms energy: -154.149742
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -27.218
tors. eta vs tors. theta energy: -41.905
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -424.854049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.414539 (E_RNA)
where:
Base-Base interactions energy: -298.332
where: short stacking energy: -104.124
Base-Backbone interact. energy: -0.747
local terms energy: -127.334852
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -23.013
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -20.446
tors. eta vs tors. theta energy: -28.140
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -433.570691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.570691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.731496 (E_RNA)
where:
Base-Base interactions energy: -308.034
where: short stacking energy: -126.462
Base-Backbone interact. energy: -0.191
local terms energy: -132.506535
where:
bonds (distance) C4'-P energy: -29.599
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -33.544
Dist. restrs. and SS energy: 7.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -431.328232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.328232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.850834 (E_RNA)
where:
Base-Base interactions energy: -295.747
where: short stacking energy: -126.251
Base-Backbone interact. energy: -0.661
local terms energy: -136.443471
where:
bonds (distance) C4'-P energy: -29.834
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -25.387
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -34.842
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -376.800232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.800232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.300439 (E_RNA)
where:
Base-Base interactions energy: -264.696
where: short stacking energy: -109.042
Base-Backbone interact. energy: -0.282
local terms energy: -116.322089
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -23.635
flat angles C4'-P-C4' energy: -26.344
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -25.484
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -319.699821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.699821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.999878 (E_RNA)
where:
Base-Base interactions energy: -220.250
where: short stacking energy: -92.289
Base-Backbone interact. energy: 1.366
local terms energy: -113.115685
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -30.162
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -21.978
Dist. restrs. and SS energy: 12.300 (S_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: 202
Temperature: 1.350000
Total energy: -338.050999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.050999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.464530 (E_RNA)
where:
Base-Base interactions energy: -235.614
where: short stacking energy: -97.593
Base-Backbone interact. energy: -1.804
local terms energy: -103.045911
where:
bonds (distance) C4'-P energy: -20.231
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -24.389
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -20.273
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -463.377382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.377382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.788630 (E_RNA)
where:
Base-Base interactions energy: -325.668
where: short stacking energy: -140.022
Base-Backbone interact. energy: -1.152
local terms energy: -139.968517
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -30.960
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -507.613626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.613626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.049261 (E_RNA)
where:
Base-Base interactions energy: -355.473
where: short stacking energy: -144.955
Base-Backbone interact. energy: -0.052
local terms energy: -152.524493
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -26.305
tors. eta vs tors. theta energy: -41.388
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -426.609390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.609390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.749770 (E_RNA)
where:
Base-Base interactions energy: -301.503
where: short stacking energy: -115.021
Base-Backbone interact. energy: -0.870
local terms energy: -126.376921
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -22.169
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -29.408
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -423.208721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.208721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.905731 (E_RNA)
where:
Base-Base interactions energy: -292.210
where: short stacking energy: -122.260
Base-Backbone interact. energy: 0.357
local terms energy: -133.833482
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -28.254
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -418.490523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.490523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.368178 (E_RNA)
where:
Base-Base interactions energy: -307.782
where: short stacking energy: -132.275
Base-Backbone interact. energy: -0.201
local terms energy: -117.385254
where:
bonds (distance) C4'-P energy: -16.122
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -26.130
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -34.513
Dist. restrs. and SS energy: 6.878 (S_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: 203
Temperature: 1.221429
Total energy: -339.513116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.513116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.523919 (E_RNA)
where:
Base-Base interactions energy: -238.366
where: short stacking energy: -92.401
Base-Backbone interact. energy: 0.236
local terms energy: -104.393225
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -20.672
flat angles C4'-P-C4' energy: -23.088
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -21.065
Dist. restrs. and SS energy: 3.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -322.119258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.119258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.792352 (E_RNA)
where:
Base-Base interactions energy: -230.220
where: short stacking energy: -90.751
Base-Backbone interact. energy: -1.123
local terms energy: -94.449534
where:
bonds (distance) C4'-P energy: -21.553
bonds (distance) P-C4' energy: -18.528
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -17.628
Dist. restrs. and SS energy: 3.673 (S_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: 203
Temperature: 1.350000
Total energy: -345.859803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.859803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.370388 (E_RNA)
where:
Base-Base interactions energy: -250.141
where: short stacking energy: -103.700
Base-Backbone interact. energy: -0.738
local terms energy: -97.491179
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -21.136
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -18.578
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -527.146354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.271764 (E_RNA)
where:
Base-Base interactions energy: -364.044
where: short stacking energy: -149.617
Base-Backbone interact. energy: -0.464
local terms energy: -162.763935
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -32.433
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -26.335
tors. eta vs tors. theta energy: -40.485
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -480.397744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.397744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.279226 (E_RNA)
where:
Base-Base interactions energy: -346.676
where: short stacking energy: -142.005
Base-Backbone interact. energy: 1.862
local terms energy: -139.465381
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -31.446
Dist. restrs. and SS energy: 3.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -429.698363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.698363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.124768 (E_RNA)
where:
Base-Base interactions energy: -291.808
where: short stacking energy: -128.443
Base-Backbone interact. energy: -0.313
local terms energy: -139.003921
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -32.664
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -415.361428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.361428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.850884 (E_RNA)
where:
Base-Base interactions energy: -314.860
where: short stacking energy: -116.171
Base-Backbone interact. energy: -1.601
local terms energy: -101.389570
where:
bonds (distance) C4'-P energy: -16.233
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -26.938
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -23.060
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -407.523811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.523811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.602678 (E_RNA)
where:
Base-Base interactions energy: -296.121
where: short stacking energy: -127.622
Base-Backbone interact. energy: 0.069
local terms energy: -119.551179
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -20.339
tors. eta vs tors. theta energy: -33.304
Dist. restrs. and SS energy: 8.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -356.718431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.718431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.050905 (E_RNA)
where:
Base-Base interactions energy: -248.185
where: short stacking energy: -88.032
Base-Backbone interact. energy: 1.062
local terms energy: -113.928588
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -18.148
Dist. restrs. and SS energy: 4.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -321.074616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.074616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.517678 (E_RNA)
where:
Base-Base interactions energy: -229.080
where: short stacking energy: -90.054
Base-Backbone interact. energy: -0.936
local terms energy: -98.502434
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -18.678
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -20.770
Dist. restrs. and SS energy: 7.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -327.881238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.881238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.154164 (E_RNA)
where:
Base-Base interactions energy: -232.271
where: short stacking energy: -81.238
Base-Backbone interact. energy: -1.872
local terms energy: -98.011432
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -21.373
flat angles C4'-P-C4' energy: -22.853
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -16.222
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -525.838144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.838144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.001681 (E_RNA)
where:
Base-Base interactions energy: -377.793
where: short stacking energy: -156.185
Base-Backbone interact. energy: 0.351
local terms energy: -148.560455
where:
bonds (distance) C4'-P energy: -25.865
bonds (distance) P-C4' energy: -23.069
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -43.789
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -454.698175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.698175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.576561 (E_RNA)
where:
Base-Base interactions energy: -302.480
where: short stacking energy: -134.231
Base-Backbone interact. energy: -0.150
local terms energy: -156.075523
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -35.372
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -34.486
Dist. restrs. and SS energy: 2.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -452.010427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.010427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.002658 (E_RNA)
where:
Base-Base interactions energy: -322.793
where: short stacking energy: -141.443
Base-Backbone interact. energy: -0.537
local terms energy: -133.430943
where:
bonds (distance) C4'-P energy: -24.605
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -30.761
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -439.424743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.424743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.506723 (E_RNA)
where:
Base-Base interactions energy: -307.570
where: short stacking energy: -135.767
Base-Backbone interact. energy: -0.822
local terms energy: -140.114522
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -39.565
Dist. restrs. and SS energy: 9.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -413.718533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.027557 (E_RNA)
where:
Base-Base interactions energy: -291.880
where: short stacking energy: -108.119
Base-Backbone interact. energy: -0.570
local terms energy: -123.578477
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -25.387
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -25.671
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -357.587170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.587170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.674015 (E_RNA)
where:
Base-Base interactions energy: -245.128
where: short stacking energy: -92.581
Base-Backbone interact. energy: -0.843
local terms energy: -114.702648
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -24.300
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -18.940
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -330.994687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.994687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.929203 (E_RNA)
where:
Base-Base interactions energy: -232.890
where: short stacking energy: -89.839
Base-Backbone interact. energy: -1.844
local terms energy: -102.194813
where:
bonds (distance) C4'-P energy: -30.219
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -15.092
flat angles P-C4'-P energy: -8.481
tors. eta vs tors. theta energy: -18.346
Dist. restrs. and SS energy: 5.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -302.555475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.555475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.628139 (E_RNA)
where:
Base-Base interactions energy: -218.155
where: short stacking energy: -89.117
Base-Backbone interact. energy: 3.346
local terms energy: -101.819103
where:
bonds (distance) C4'-P energy: -23.562
bonds (distance) P-C4' energy: -24.441
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -15.179
Dist. restrs. and SS energy: 14.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -529.116025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.116025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.210597 (E_RNA)
where:
Base-Base interactions energy: -375.487
where: short stacking energy: -163.109
Base-Backbone interact. energy: -0.086
local terms energy: -153.638233
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -34.914
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -46.068
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -460.640594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.640594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.417129 (E_RNA)
where:
Base-Base interactions energy: -323.626
where: short stacking energy: -152.655
Base-Backbone interact. energy: -0.209
local terms energy: -138.581948
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -33.130
Dist. restrs. and SS energy: 1.777 (S_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: 206
Temperature: 1.028571
Total energy: -466.910035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.910035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.238278 (E_RNA)
where:
Base-Base interactions energy: -336.792
where: short stacking energy: -137.648
Base-Backbone interact. energy: -0.765
local terms energy: -132.680567
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -33.204
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -419.261132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.261132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.907288 (E_RNA)
where:
Base-Base interactions energy: -302.131
where: short stacking energy: -129.246
Base-Backbone interact. energy: -0.725
local terms energy: -124.051341
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -29.863
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -32.035
Dist. restrs. and SS energy: 7.646 (S_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: 1.157143
Total energy: -408.199891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.740177 (E_RNA)
where:
Base-Base interactions energy: -285.498
where: short stacking energy: -98.515
Base-Backbone interact. energy: 0.808
local terms energy: -124.050565
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -20.347
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -24.856
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -352.763824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.763824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.282585 (E_RNA)
where:
Base-Base interactions energy: -246.824
where: short stacking energy: -103.431
Base-Backbone interact. energy: -0.076
local terms energy: -112.382755
where:
bonds (distance) C4'-P energy: -19.026
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -24.074
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -28.860
Dist. restrs. and SS energy: 6.519 (S_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: 206
Temperature: 1.285714
Total energy: -313.219305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.219305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.137208 (E_RNA)
where:
Base-Base interactions energy: -210.583
where: short stacking energy: -89.167
Base-Backbone interact. energy: -0.769
local terms energy: -111.785743
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: -23.622
Dist. restrs. and SS energy: 9.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -336.185505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.459745 (E_RNA)
where:
Base-Base interactions energy: -237.121
where: short stacking energy: -88.787
Base-Backbone interact. energy: -0.504
local terms energy: -102.835471
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -16.893
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -18.254
Dist. restrs. and SS energy: 4.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -518.403824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.403824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.637547 (E_RNA)
where:
Base-Base interactions energy: -360.583
where: short stacking energy: -154.467
Base-Backbone interact. energy: 0.486
local terms energy: -158.539749
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -26.491
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -484.613892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.613892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.773322 (E_RNA)
where:
Base-Base interactions energy: -341.570
where: short stacking energy: -141.499
Base-Backbone interact. energy: -0.189
local terms energy: -146.014913
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -33.598
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -426.641173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.641173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.859386 (E_RNA)
where:
Base-Base interactions energy: -302.722
where: short stacking energy: -133.176
Base-Backbone interact. energy: 0.384
local terms energy: -126.521250
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -25.453
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -32.536
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -418.473062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.473062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.338800 (E_RNA)
where:
Base-Base interactions energy: -303.778
where: short stacking energy: -115.643
Base-Backbone interact. energy: 0.473
local terms energy: -117.033662
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -28.115
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -425.161035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.161035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.245726 (E_RNA)
where:
Base-Base interactions energy: -303.234
where: short stacking energy: -136.628
Base-Backbone interact. energy: 0.320
local terms energy: -129.331461
where:
bonds (distance) C4'-P energy: -22.715
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -10.312
tors. eta vs tors. theta energy: -37.736
Dist. restrs. and SS energy: 7.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -341.256119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.256119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.596929 (E_RNA)
where:
Base-Base interactions energy: -243.127
where: short stacking energy: -88.586
Base-Backbone interact. energy: -0.758
local terms energy: -104.712725
where:
bonds (distance) C4'-P energy: -23.011
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -29.890
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -14.893
Dist. restrs. and SS energy: 7.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -338.853869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.853869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.532352 (E_RNA)
where:
Base-Base interactions energy: -247.588
where: short stacking energy: -108.917
Base-Backbone interact. energy: -0.851
local terms energy: -100.093445
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -17.325
tors. eta vs tors. theta energy: -23.633
Dist. restrs. and SS energy: 9.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -337.385053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.385053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.225251 (E_RNA)
where:
Base-Base interactions energy: -243.214
where: short stacking energy: -94.582
Base-Backbone interact. energy: -1.479
local terms energy: -102.531481
where:
bonds (distance) C4'-P energy: -19.600
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -26.146
flat angles P-C4'-P energy: -16.675
tors. eta vs tors. theta energy: -18.372
Dist. restrs. and SS energy: 9.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -516.549035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.549035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.779684 (E_RNA)
where:
Base-Base interactions energy: -364.800
where: short stacking energy: -162.942
Base-Backbone interact. energy: 0.003
local terms energy: -152.243916
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -43.641
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -481.153443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.153443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.450577 (E_RNA)
where:
Base-Base interactions energy: -352.678
where: short stacking energy: -140.598
Base-Backbone interact. energy: -0.938
local terms energy: -130.881871
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -25.878
flat angles P-C4'-P energy: -17.464
tors. eta vs tors. theta energy: -33.107
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -421.187609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.187609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.902711 (E_RNA)
where:
Base-Base interactions energy: -303.046
where: short stacking energy: -119.362
Base-Backbone interact. energy: -1.239
local terms energy: -118.617556
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -23.884
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -29.589
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -431.378927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.378927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.152175 (E_RNA)
where:
Base-Base interactions energy: -295.662
where: short stacking energy: -133.533
Base-Backbone interact. energy: -0.901
local terms energy: -139.588494
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -35.828
Dist. restrs. and SS energy: 4.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -402.923408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.923408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.143406 (E_RNA)
where:
Base-Base interactions energy: -290.198
where: short stacking energy: -123.748
Base-Backbone interact. energy: -0.310
local terms energy: -123.635063
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -21.926
flat angles P-C4'-P energy: -22.576
tors. eta vs tors. theta energy: -34.676
Dist. restrs. and SS energy: 11.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -357.394277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.064145 (E_RNA)
where:
Base-Base interactions energy: -268.932
where: short stacking energy: -111.940
Base-Backbone interact. energy: -0.581
local terms energy: -92.551239
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -19.945
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -27.130
Dist. restrs. and SS energy: 4.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -309.204609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.204609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.446682 (E_RNA)
where:
Base-Base interactions energy: -211.314
where: short stacking energy: -77.175
Base-Backbone interact. energy: -1.731
local terms energy: -105.401441
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -15.251
flat angles C4'-P-C4' energy: -24.339
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -19.261
Dist. restrs. and SS energy: 9.242 (S_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: 208
Temperature: 1.350000
Total energy: -297.804646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.804646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.385531 (E_RNA)
where:
Base-Base interactions energy: -228.179
where: short stacking energy: -97.238
Base-Backbone interact. energy: -0.657
local terms energy: -87.549462
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -18.954
flat angles P-C4'-P energy: -9.417
tors. eta vs tors. theta energy: -19.455
Dist. restrs. and SS energy: 18.581 (S_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: 209
Temperature: 0.900000
Total energy: -521.434558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.434558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.482479 (E_RNA)
where:
Base-Base interactions energy: -371.569
where: short stacking energy: -157.295
Base-Backbone interact. energy: -0.110
local terms energy: -149.802700
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -41.370
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -486.976056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.976056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.366668 (E_RNA)
where:
Base-Base interactions energy: -346.482
where: short stacking energy: -139.758
Base-Backbone interact. energy: -1.130
local terms energy: -142.756410
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -32.362
flat angles C4'-P-C4' energy: -32.034
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -34.049
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -444.698414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.698414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.213688 (E_RNA)
where:
Base-Base interactions energy: -307.303
where: short stacking energy: -112.790
Base-Backbone interact. energy: -2.284
local terms energy: -136.626913
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -32.973
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -27.071
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -419.904432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.904432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.550226 (E_RNA)
where:
Base-Base interactions energy: -283.020
where: short stacking energy: -123.859
Base-Backbone interact. energy: -0.255
local terms energy: -141.275712
where:
bonds (distance) C4'-P energy: -23.427
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -16.941
tors. eta vs tors. theta energy: -37.389
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -418.910600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.106786 (E_RNA)
where:
Base-Base interactions energy: -294.568
where: short stacking energy: -129.345
Base-Backbone interact. energy: 0.575
local terms energy: -130.113628
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -22.201
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -35.842
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -385.672215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.672215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.852259 (E_RNA)
where:
Base-Base interactions energy: -265.839
where: short stacking energy: -106.232
Base-Backbone interact. energy: -0.766
local terms energy: -124.246504
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -24.242
Dist. restrs. and SS energy: 5.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -309.948738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.948738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.457390 (E_RNA)
where:
Base-Base interactions energy: -217.961
where: short stacking energy: -73.870
Base-Backbone interact. energy: -0.794
local terms energy: -107.701753
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -13.126
Dist. restrs. and SS energy: 16.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -319.423167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.423167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.580806 (E_RNA)
where:
Base-Base interactions energy: -216.082
where: short stacking energy: -84.014
Base-Backbone interact. energy: -0.629
local terms energy: -109.870053
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -22.020
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -18.558
Dist. restrs. and SS energy: 7.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -527.632981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.632981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.980495 (E_RNA)
where:
Base-Base interactions energy: -360.975
where: short stacking energy: -151.702
Base-Backbone interact. energy: -0.005
local terms energy: -167.000998
where:
bonds (distance) C4'-P energy: -32.091
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -26.197
tors. eta vs tors. theta energy: -46.830
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -487.905431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.905431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.273637 (E_RNA)
where:
Base-Base interactions energy: -355.412
where: short stacking energy: -139.065
Base-Backbone interact. energy: -0.307
local terms energy: -136.233253
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -29.876
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -32.756
Dist. restrs. and SS energy: 3.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -446.262502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.262502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.353324 (E_RNA)
where:
Base-Base interactions energy: -317.736
where: short stacking energy: -127.645
Base-Backbone interact. energy: -2.629
local terms energy: -128.987948
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -22.592
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -32.599
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -398.586104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.586104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.490637 (E_RNA)
where:
Base-Base interactions energy: -274.829
where: short stacking energy: -111.569
Base-Backbone interact. energy: 1.159
local terms energy: -129.820808
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -25.879
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -410.170467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.170467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.544546 (E_RNA)
where:
Base-Base interactions energy: -292.284
where: short stacking energy: -121.907
Base-Backbone interact. energy: 0.891
local terms energy: -126.152028
where:
bonds (distance) C4'-P energy: -22.367
bonds (distance) P-C4' energy: -24.445
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -34.274
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -386.985381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.985381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.741180 (E_RNA)
where:
Base-Base interactions energy: -275.495
where: short stacking energy: -99.233
Base-Backbone interact. energy: -1.134
local terms energy: -113.112422
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -21.786
flat angles C4'-P-C4' energy: -26.355
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -27.109
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -312.400045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.400045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.259278 (E_RNA)
where:
Base-Base interactions energy: -220.305
where: short stacking energy: -95.932
Base-Backbone interact. energy: -0.487
local terms energy: -103.466786
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -29.650
flat angles C4'-P-C4' energy: -17.524
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -16.150
Dist. restrs. and SS energy: 11.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -303.733475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.077223 (E_RNA)
where:
Base-Base interactions energy: -213.488
where: short stacking energy: -85.505
Base-Backbone interact. energy: 0.208
local terms energy: -100.797436
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -24.261
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -9.827
tors. eta vs tors. theta energy: -18.882
Dist. restrs. and SS energy: 10.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -522.059597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.059597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.146033 (E_RNA)
where:
Base-Base interactions energy: -369.225
where: short stacking energy: -146.466
Base-Backbone interact. energy: -0.120
local terms energy: -153.994234
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -34.289
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -47.194
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -468.610296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.610296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.960485 (E_RNA)
where:
Base-Base interactions energy: -327.933
where: short stacking energy: -137.280
Base-Backbone interact. energy: -1.687
local terms energy: -142.339873
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -35.306
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -432.706136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.706136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.716343 (E_RNA)
where:
Base-Base interactions energy: -303.505
where: short stacking energy: -114.664
Base-Backbone interact. energy: -1.800
local terms energy: -129.411685
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -24.114
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -27.145
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -408.685426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.685426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.969827 (E_RNA)
where:
Base-Base interactions energy: -294.089
where: short stacking energy: -119.369
Base-Backbone interact. energy: 3.748
local terms energy: -126.165183
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -25.784
flat angles C4'-P-C4' energy: -21.225
flat angles P-C4'-P energy: -15.260
tors. eta vs tors. theta energy: -39.419
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -379.918730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.918730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.322497 (E_RNA)
where:
Base-Base interactions energy: -269.583
where: short stacking energy: -112.744
Base-Backbone interact. energy: -0.340
local terms energy: -114.398846
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -22.501
flat angles P-C4'-P energy: -15.812
tors. eta vs tors. theta energy: -27.554
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -397.745018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.745018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.217871 (E_RNA)
where:
Base-Base interactions energy: -286.304
where: short stacking energy: -108.617
Base-Backbone interact. energy: -0.784
local terms energy: -112.129785
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -24.344
flat angles C4'-P-C4' energy: -27.712
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -21.922
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -311.445384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.445384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.258456 (E_RNA)
where:
Base-Base interactions energy: -214.495
where: short stacking energy: -79.192
Base-Backbone interact. energy: -0.545
local terms energy: -112.217872
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -19.660
Dist. restrs. and SS energy: 15.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -311.480850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.480850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.153201 (E_RNA)
where:
Base-Base interactions energy: -227.740
where: short stacking energy: -91.647
Base-Backbone interact. energy: 1.708
local terms energy: -90.121301
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -26.120
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -8.286
tors. eta vs tors. theta energy: -20.249
Dist. restrs. and SS energy: 4.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -524.855362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.855362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.088314 (E_RNA)
where:
Base-Base interactions energy: -364.345
where: short stacking energy: -156.099
Base-Backbone interact. energy: -0.696
local terms energy: -160.047845
where:
bonds (distance) C4'-P energy: -32.647
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -35.257
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -461.515856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.515856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.637322 (E_RNA)
where:
Base-Base interactions energy: -337.488
where: short stacking energy: -135.225
Base-Backbone interact. energy: 0.566
local terms energy: -131.851543
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -32.226
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.136 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -445.046111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.046111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.013972 (E_RNA)
where:
Base-Base interactions energy: -327.164
where: short stacking energy: -126.602
Base-Backbone interact. energy: -1.185
local terms energy: -118.665022
where:
bonds (distance) C4'-P energy: -22.611
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -28.170
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -418.200288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.200288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.130556 (E_RNA)
where:
Base-Base interactions energy: -300.555
where: short stacking energy: -130.327
Base-Backbone interact. energy: -0.259
local terms energy: -123.603148
where:
bonds (distance) C4'-P energy: -16.806
bonds (distance) P-C4' energy: -21.666
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -13.280
tors. eta vs tors. theta energy: -39.341
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -387.293236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.293236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.359107 (E_RNA)
where:
Base-Base interactions energy: -268.161
where: short stacking energy: -107.819
Base-Backbone interact. energy: 0.580
local terms energy: -121.778227
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -26.261
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -403.294203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.294203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.569175 (E_RNA)
where:
Base-Base interactions energy: -270.729
where: short stacking energy: -107.605
Base-Backbone interact. energy: -0.268
local terms energy: -133.572305
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -15.866
tors. eta vs tors. theta energy: -28.229
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -342.052946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.052946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.944013 (E_RNA)
where:
Base-Base interactions energy: -230.271
where: short stacking energy: -94.671
Base-Backbone interact. energy: -0.772
local terms energy: -115.901089
where:
bonds (distance) C4'-P energy: -15.131
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -17.997
tors. eta vs tors. theta energy: -23.676
Dist. restrs. and SS energy: 4.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -325.610944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.610944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.735161 (E_RNA)
where:
Base-Base interactions energy: -227.998
where: short stacking energy: -87.073
Base-Backbone interact. energy: -0.999
local terms energy: -100.738177
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -20.703
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -12.926
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -532.411547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.411547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.849009 (E_RNA)
where:
Base-Base interactions energy: -370.697
where: short stacking energy: -157.831
Base-Backbone interact. energy: -0.179
local terms energy: -161.973089
where:
bonds (distance) C4'-P energy: -29.847
bonds (distance) P-C4' energy: -33.738
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -43.788
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -454.719764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.711152 (E_RNA)
where:
Base-Base interactions energy: -340.686
where: short stacking energy: -131.675
Base-Backbone interact. energy: 1.718
local terms energy: -120.558687
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -30.245
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -432.786202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.786202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.298225 (E_RNA)
where:
Base-Base interactions energy: -310.821
where: short stacking energy: -109.819
Base-Backbone interact. energy: -0.579
local terms energy: -121.897652
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -26.567
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -393.025826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.025826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.921498 (E_RNA)
where:
Base-Base interactions energy: -266.353
where: short stacking energy: -109.204
Base-Backbone interact. energy: -0.309
local terms energy: -131.488851
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -32.508
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -28.076
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -417.343586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.343586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.983346 (E_RNA)
where:
Base-Base interactions energy: -297.530
where: short stacking energy: -130.944
Base-Backbone interact. energy: -0.368
local terms energy: -128.373654
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -23.791
flat angles C4'-P-C4' energy: -26.689
flat angles P-C4'-P energy: -16.001
tors. eta vs tors. theta energy: -34.190
Dist. restrs. and SS energy: 7.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -404.969420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.969420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.283589 (E_RNA)
where:
Base-Base interactions energy: -272.721
where: short stacking energy: -107.634
Base-Backbone interact. energy: -0.208
local terms energy: -134.354389
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -30.527
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -330.304750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.304750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.201327 (E_RNA)
where:
Base-Base interactions energy: -229.827
where: short stacking energy: -90.987
Base-Backbone interact. energy: -0.913
local terms energy: -103.461430
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -20.409
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -27.329
Dist. restrs. and SS energy: 3.897 (S_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: 213
Temperature: 1.350000
Total energy: -287.676417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.676417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.503466 (E_RNA)
where:
Base-Base interactions energy: -215.176
where: short stacking energy: -78.819
Base-Backbone interact. energy: 0.480
local terms energy: -78.807226
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -16.477
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -15.728
Dist. restrs. and SS energy: 5.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -528.167726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.167726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.351161 (E_RNA)
where:
Base-Base interactions energy: -367.707
where: short stacking energy: -152.183
Base-Backbone interact. energy: 0.203
local terms energy: -160.875484
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -34.338
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -45.626
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -475.993427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.993427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.361758 (E_RNA)
where:
Base-Base interactions energy: -344.608
where: short stacking energy: -130.009
Base-Backbone interact. energy: -1.925
local terms energy: -134.355494
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -32.319
Dist. restrs. and SS energy: 3.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -454.291390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.291390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.144501 (E_RNA)
where:
Base-Base interactions energy: -317.275
where: short stacking energy: -122.832
Base-Backbone interact. energy: -0.927
local terms energy: -138.943437
where:
bonds (distance) C4'-P energy: -32.062
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -31.910
Dist. restrs. and SS energy: 2.853 (S_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: 214
Temperature: 1.092857
Total energy: -407.360731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.360731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.245966 (E_RNA)
where:
Base-Base interactions energy: -283.115
where: short stacking energy: -118.585
Base-Backbone interact. energy: -0.349
local terms energy: -132.781441
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -31.170
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -27.518
Dist. restrs. and SS energy: 8.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -417.662389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.662389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.840757 (E_RNA)
where:
Base-Base interactions energy: -299.263
where: short stacking energy: -121.093
Base-Backbone interact. energy: -0.129
local terms energy: -126.448804
where:
bonds (distance) C4'-P energy: -25.062
bonds (distance) P-C4' energy: -21.609
flat angles C4'-P-C4' energy: -22.942
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -32.356
Dist. restrs. and SS energy: 8.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -369.008438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.008438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.271065 (E_RNA)
where:
Base-Base interactions energy: -255.409
where: short stacking energy: -103.195
Base-Backbone interact. energy: -1.825
local terms energy: -116.037066
where:
bonds (distance) C4'-P energy: -31.856
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -23.772
Dist. restrs. and SS energy: 4.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -334.514331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.514331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.650748 (E_RNA)
where:
Base-Base interactions energy: -250.501
where: short stacking energy: -91.333
Base-Backbone interact. energy: 2.082
local terms energy: -88.583774
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -19.087
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -15.561
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -342.797463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.663613 (E_RNA)
where:
Base-Base interactions energy: -243.913
where: short stacking energy: -90.108
Base-Backbone interact. energy: 1.186
local terms energy: -102.936684
where:
bonds (distance) C4'-P energy: -26.739
bonds (distance) P-C4' energy: -27.745
flat angles C4'-P-C4' energy: -19.409
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -20.551
Dist. restrs. and SS energy: 2.866 (S_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: 215
Temperature: 0.900000
Total energy: -524.046672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.046672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.420813 (E_RNA)
where:
Base-Base interactions energy: -371.618
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.013
local terms energy: -153.988174
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -31.041
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -43.196
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -439.791351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.791351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.852663 (E_RNA)
where:
Base-Base interactions energy: -318.336
where: short stacking energy: -120.323
Base-Backbone interact. energy: -1.512
local terms energy: -124.003789
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -23.296
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -31.080
Dist. restrs. and SS energy: 4.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -480.380433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.380433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.716550 (E_RNA)
where:
Base-Base interactions energy: -344.622
where: short stacking energy: -132.914
Base-Backbone interact. energy: 1.826
local terms energy: -141.276010
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -31.549
flat angles C4'-P-C4' energy: -28.886
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -32.016
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -438.399847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.399847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.745713 (E_RNA)
where:
Base-Base interactions energy: -318.366
where: short stacking energy: -135.430
Base-Backbone interact. energy: 1.535
local terms energy: -128.914759
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -35.733
Dist. restrs. and SS energy: 7.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -401.417988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.417988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.744203 (E_RNA)
where:
Base-Base interactions energy: -278.036
where: short stacking energy: -114.335
Base-Backbone interact. energy: -1.304
local terms energy: -124.404033
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -23.640
flat angles C4'-P-C4' energy: -27.244
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -30.565
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -372.941706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.941706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.395257 (E_RNA)
where:
Base-Base interactions energy: -256.719
where: short stacking energy: -101.870
Base-Backbone interact. energy: -0.256
local terms energy: -120.419489
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -19.771
Dist. restrs. and SS energy: 4.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -366.431981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.431981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.196052 (E_RNA)
where:
Base-Base interactions energy: -254.794
where: short stacking energy: -96.338
Base-Backbone interact. energy: 0.057
local terms energy: -115.783021
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -15.904
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -318.325952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.325952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.281156 (E_RNA)
where:
Base-Base interactions energy: -230.651
where: short stacking energy: -92.617
Base-Backbone interact. energy: -0.724
local terms energy: -89.905775
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -26.555
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -16.253
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -523.035461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.035461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.066897 (E_RNA)
where:
Base-Base interactions energy: -372.215
where: short stacking energy: -146.419
Base-Backbone interact. energy: -0.009
local terms energy: -152.629046
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -42.412
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -454.061045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.061045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.437278 (E_RNA)
where:
Base-Base interactions energy: -330.200
where: short stacking energy: -122.955
Base-Backbone interact. energy: -1.135
local terms energy: -127.102956
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -23.911
flat angles P-C4'-P energy: -22.740
tors. eta vs tors. theta energy: -31.397
Dist. restrs. and SS energy: 4.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -454.263710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.263710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.969127 (E_RNA)
where:
Base-Base interactions energy: -321.237
where: short stacking energy: -135.928
Base-Backbone interact. energy: -0.620
local terms energy: -141.873461
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -30.737
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -37.783
Dist. restrs. and SS energy: 7.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -438.328298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.328298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.903345 (E_RNA)
where:
Base-Base interactions energy: -331.087
where: short stacking energy: -135.291
Base-Backbone interact. energy: 0.073
local terms energy: -112.119337
where:
bonds (distance) C4'-P energy: -17.631
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -28.677
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -378.403051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.403051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.168898 (E_RNA)
where:
Base-Base interactions energy: -262.164
where: short stacking energy: -101.144
Base-Backbone interact. energy: 0.786
local terms energy: -123.790744
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -24.065
Dist. restrs. and SS energy: 6.766 (S_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: 216
Temperature: 1.221429
Total energy: -399.096978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.096978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.173425 (E_RNA)
where:
Base-Base interactions energy: -277.477
where: short stacking energy: -115.539
Base-Backbone interact. energy: -2.215
local terms energy: -121.515827
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -19.135
flat angles C4'-P-C4' energy: -23.809
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -28.040
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -340.264315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.264315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.883096 (E_RNA)
where:
Base-Base interactions energy: -244.416
where: short stacking energy: -90.082
Base-Backbone interact. energy: 0.118
local terms energy: -101.585467
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -24.105
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -16.147
Dist. restrs. and SS energy: 5.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -316.760582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.760582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.489313 (E_RNA)
where:
Base-Base interactions energy: -218.388
where: short stacking energy: -80.380
Base-Backbone interact. energy: -1.768
local terms energy: -103.333725
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -18.983
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -520.064562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.064562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.300352 (E_RNA)
where:
Base-Base interactions energy: -367.969
where: short stacking energy: -149.149
Base-Backbone interact. energy: -0.115
local terms energy: -152.471640
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -44.632
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -468.128066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.128066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.250203 (E_RNA)
where:
Base-Base interactions energy: -327.619
where: short stacking energy: -141.587
Base-Backbone interact. energy: -0.004
local terms energy: -147.627895
where:
bonds (distance) C4'-P energy: -30.696
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -23.126
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -40.087
Dist. restrs. and SS energy: 7.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -431.514905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.514905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.509148 (E_RNA)
where:
Base-Base interactions energy: -311.844
where: short stacking energy: -113.335
Base-Backbone interact. energy: 0.080
local terms energy: -121.745097
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -18.433
tors. eta vs tors. theta energy: -21.547
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -448.273091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.200968 (E_RNA)
where:
Base-Base interactions energy: -328.868
where: short stacking energy: -129.522
Base-Backbone interact. energy: 0.022
local terms energy: -122.596487
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -27.112
flat angles P-C4'-P energy: -14.109
tors. eta vs tors. theta energy: -29.079
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -404.599760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.599760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.851842 (E_RNA)
where:
Base-Base interactions energy: -288.789
where: short stacking energy: -109.933
Base-Backbone interact. energy: -0.738
local terms energy: -116.325149
where:
bonds (distance) C4'-P energy: -16.861
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -28.829
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -374.283472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.283472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.132432 (E_RNA)
where:
Base-Base interactions energy: -264.354
where: short stacking energy: -107.509
Base-Backbone interact. energy: -0.070
local terms energy: -111.708112
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -27.262
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -326.247387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.247387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.114503 (E_RNA)
where:
Base-Base interactions energy: -231.498
where: short stacking energy: -82.737
Base-Backbone interact. energy: -0.939
local terms energy: -103.677579
where:
bonds (distance) C4'-P energy: -17.542
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -21.160
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -19.218
Dist. restrs. and SS energy: 9.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -325.966278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.966278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.693108 (E_RNA)
where:
Base-Base interactions energy: -234.042
where: short stacking energy: -99.029
Base-Backbone interact. energy: 0.575
local terms energy: -98.225910
where:
bonds (distance) C4'-P energy: -21.120
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -21.285
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -20.723
Dist. restrs. and SS energy: 5.727 (S_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: -528.526992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.526992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.837687 (E_RNA)
where:
Base-Base interactions energy: -370.798
where: short stacking energy: -154.405
Base-Backbone interact. energy: -0.193
local terms energy: -157.855794
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -458.765382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.765382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.467817 (E_RNA)
where:
Base-Base interactions energy: -324.619
where: short stacking energy: -145.743
Base-Backbone interact. energy: -0.638
local terms energy: -140.210696
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -37.224
Dist. restrs. and SS energy: 6.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -457.349402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.349402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.074320 (E_RNA)
where:
Base-Base interactions energy: -334.661
where: short stacking energy: -138.177
Base-Backbone interact. energy: 2.431
local terms energy: -130.362211
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -29.877
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -28.772
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -411.566797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.566797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.217197 (E_RNA)
where:
Base-Base interactions energy: -294.980
where: short stacking energy: -106.677
Base-Backbone interact. energy: -1.158
local terms energy: -118.078607
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -24.666
flat angles C4'-P-C4' energy: -25.408
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -22.276
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -385.459388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.459388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.446516 (E_RNA)
where:
Base-Base interactions energy: -267.718
where: short stacking energy: -91.499
Base-Backbone interact. energy: -1.423
local terms energy: -120.305190
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -22.103
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -18.520
Dist. restrs. and SS energy: 3.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -353.820899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.820899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.028794 (E_RNA)
where:
Base-Base interactions energy: -253.684
where: short stacking energy: -102.241
Base-Backbone interact. energy: 1.831
local terms energy: -108.264212
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -22.666
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -23.993
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -331.640117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.640117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.506310 (E_RNA)
where:
Base-Base interactions energy: -233.049
where: short stacking energy: -98.790
Base-Backbone interact. energy: -1.428
local terms energy: -106.028752
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -17.689
tors. eta vs tors. theta energy: -21.446
Dist. restrs. and SS energy: 8.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -311.999276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.999276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.498121 (E_RNA)
where:
Base-Base interactions energy: -217.938
where: short stacking energy: -84.022
Base-Backbone interact. energy: 0.764
local terms energy: -101.430126
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -23.594
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -10.286
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -537.925046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.925046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.094418 (E_RNA)
where:
Base-Base interactions energy: -380.626
where: short stacking energy: -164.984
Base-Backbone interact. energy: -0.120
local terms energy: -157.658811
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -43.448
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -481.084345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.084345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.276863 (E_RNA)
where:
Base-Base interactions energy: -358.519
where: short stacking energy: -136.096
Base-Backbone interact. energy: 1.933
local terms energy: -128.625454
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -23.456
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -16.482
tors. eta vs tors. theta energy: -28.933
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -441.636849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.636849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.785823 (E_RNA)
where:
Base-Base interactions energy: -325.700
where: short stacking energy: -140.194
Base-Backbone interact. energy: -0.475
local terms energy: -122.611330
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -21.730
flat angles C4'-P-C4' energy: -23.888
flat angles P-C4'-P energy: -17.720
tors. eta vs tors. theta energy: -35.301
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -425.417050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.417050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.617227 (E_RNA)
where:
Base-Base interactions energy: -304.550
where: short stacking energy: -119.507
Base-Backbone interact. energy: 0.393
local terms energy: -122.460435
where:
bonds (distance) C4'-P energy: -30.803
bonds (distance) P-C4' energy: -19.142
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -25.196
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -386.342075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.342075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.393439 (E_RNA)
where:
Base-Base interactions energy: -269.644
where: short stacking energy: -117.666
Base-Backbone interact. energy: -0.290
local terms energy: -121.459509
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -23.439
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -28.991
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -327.905181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.413613 (E_RNA)
where:
Base-Base interactions energy: -248.437
where: short stacking energy: -92.140
Base-Backbone interact. energy: 0.723
local terms energy: -85.699673
where:
bonds (distance) C4'-P energy: -18.028
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -20.355
flat angles P-C4'-P energy: -8.354
tors. eta vs tors. theta energy: -12.112
Dist. restrs. and SS energy: 5.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -360.511130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.511130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.286366 (E_RNA)
where:
Base-Base interactions energy: -249.600
where: short stacking energy: -97.557
Base-Backbone interact. energy: 2.160
local terms energy: -117.846894
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -13.549
tors. eta vs tors. theta energy: -28.287
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -290.998374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.998374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.100179 (E_RNA)
where:
Base-Base interactions energy: -199.994
where: short stacking energy: -75.922
Base-Backbone interact. energy: 2.536
local terms energy: -100.642353
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -10.261
tors. eta vs tors. theta energy: -13.187
Dist. restrs. and SS energy: 7.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -477.791593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.791593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.934370 (E_RNA)
where:
Base-Base interactions energy: -351.826
where: short stacking energy: -144.884
Base-Backbone interact. energy: -0.099
local terms energy: -131.916656
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -32.698
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.908 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -520.192918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.192918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.255683 (E_RNA)
where:
Base-Base interactions energy: -370.474
where: short stacking energy: -151.166
Base-Backbone interact. energy: -0.121
local terms energy: -149.660715
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -47.314
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -431.763299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.763299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.070073 (E_RNA)
where:
Base-Base interactions energy: -299.150
where: short stacking energy: -139.074
Base-Backbone interact. energy: -0.278
local terms energy: -139.642174
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -15.869
tors. eta vs tors. theta energy: -34.953
Dist. restrs. and SS energy: 7.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -426.378345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.378345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.014283 (E_RNA)
where:
Base-Base interactions energy: -296.122
where: short stacking energy: -111.842
Base-Backbone interact. energy: 1.718
local terms energy: -134.610171
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -16.255
tors. eta vs tors. theta energy: -29.543
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -382.516144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.516144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.494636 (E_RNA)
where:
Base-Base interactions energy: -262.552
where: short stacking energy: -98.533
Base-Backbone interact. energy: -0.743
local terms energy: -124.199803
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -21.921
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -29.919
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -342.796292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.796292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.478013 (E_RNA)
where:
Base-Base interactions energy: -247.364
where: short stacking energy: -102.207
Base-Backbone interact. energy: -0.718
local terms energy: -102.395690
where:
bonds (distance) C4'-P energy: -24.979
bonds (distance) P-C4' energy: -24.194
flat angles C4'-P-C4' energy: -21.178
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -17.480
Dist. restrs. and SS energy: 7.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -335.311175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.311175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.277996 (E_RNA)
where:
Base-Base interactions energy: -235.451
where: short stacking energy: -91.655
Base-Backbone interact. energy: 0.654
local terms energy: -104.473152
where:
bonds (distance) C4'-P energy: -14.039
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -25.182
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -22.350
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -320.633643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.633643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.279750 (E_RNA)
where:
Base-Base interactions energy: -219.837
where: short stacking energy: -86.180
Base-Backbone interact. energy: 1.001
local terms energy: -108.444453
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -21.909
flat angles C4'-P-C4' energy: -21.088
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -17.962
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -481.558964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.558964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.331767 (E_RNA)
where:
Base-Base interactions energy: -343.369
where: short stacking energy: -142.389
Base-Backbone interact. energy: 0.835
local terms energy: -143.378851
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -34.026
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -513.089513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.089513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.215060 (E_RNA)
where:
Base-Base interactions energy: -362.307
where: short stacking energy: -146.922
Base-Backbone interact. energy: -0.022
local terms energy: -151.329736
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -437.187909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.187909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.406513 (E_RNA)
where:
Base-Base interactions energy: -315.554
where: short stacking energy: -131.135
Base-Backbone interact. energy: -1.018
local terms energy: -128.835216
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -17.623
tors. eta vs tors. theta energy: -35.994
Dist. restrs. and SS energy: 8.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -399.759487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.759487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.964448 (E_RNA)
where:
Base-Base interactions energy: -281.655
where: short stacking energy: -104.332
Base-Backbone interact. energy: 1.042
local terms energy: -125.351319
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -26.445
Dist. restrs. and SS energy: 6.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -403.232603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.232603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.017810 (E_RNA)
where:
Base-Base interactions energy: -296.022
where: short stacking energy: -113.643
Base-Backbone interact. energy: -2.598
local terms energy: -106.397679
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -26.553
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -341.501091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.501091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.066834 (E_RNA)
where:
Base-Base interactions energy: -240.706
where: short stacking energy: -87.203
Base-Backbone interact. energy: -0.092
local terms energy: -109.268525
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -20.574
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -18.113
Dist. restrs. and SS energy: 8.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -343.870205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.870205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.531432 (E_RNA)
where:
Base-Base interactions energy: -237.197
where: short stacking energy: -90.031
Base-Backbone interact. energy: -0.491
local terms energy: -111.843809
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -17.149
Dist. restrs. and SS energy: 5.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -314.259231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.259231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.939181 (E_RNA)
where:
Base-Base interactions energy: -208.146
where: short stacking energy: -81.229
Base-Backbone interact. energy: 0.123
local terms energy: -114.696293
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -24.238
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -24.035
Dist. restrs. and SS energy: 7.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -525.920664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.920664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.991490 (E_RNA)
where:
Base-Base interactions energy: -377.675
where: short stacking energy: -161.828
Base-Backbone interact. energy: -0.021
local terms energy: -148.295003
where:
bonds (distance) C4'-P energy: -30.967
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -29.901
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -41.567
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -473.613686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.613686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.016919 (E_RNA)
where:
Base-Base interactions energy: -328.835
where: short stacking energy: -128.493
Base-Backbone interact. energy: -1.771
local terms energy: -146.748924
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -31.935
Dist. restrs. and SS energy: 3.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -439.841540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.841540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.779462 (E_RNA)
where:
Base-Base interactions energy: -311.888
where: short stacking energy: -134.967
Base-Backbone interact. energy: 1.313
local terms energy: -139.543218
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -27.900
Dist. restrs. and SS energy: 7.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -408.002591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.002591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.464594 (E_RNA)
where:
Base-Base interactions energy: -283.902
where: short stacking energy: -105.596
Base-Backbone interact. energy: -1.207
local terms energy: -126.354971
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -25.808
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -355.711166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.711166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.296846 (E_RNA)
where:
Base-Base interactions energy: -251.829
where: short stacking energy: -90.002
Base-Backbone interact. energy: 1.827
local terms energy: -111.294249
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -18.584
Dist. restrs. and SS energy: 5.586 (S_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: 222
Temperature: 1.221429
Total energy: -363.489951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.489951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.656741 (E_RNA)
where:
Base-Base interactions energy: -267.481
where: short stacking energy: -97.603
Base-Backbone interact. energy: 0.345
local terms energy: -98.521373
where:
bonds (distance) C4'-P energy: -27.562
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -4.755
tors. eta vs tors. theta energy: -21.080
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -314.458781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.458781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.448627 (E_RNA)
where:
Base-Base interactions energy: -224.910
where: short stacking energy: -90.468
Base-Backbone interact. energy: -0.712
local terms energy: -97.269152
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -22.298
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -17.616
Dist. restrs. and SS energy: 7.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -315.057910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.057910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.242804 (E_RNA)
where:
Base-Base interactions energy: -222.970
where: short stacking energy: -76.292
Base-Backbone interact. energy: -0.290
local terms energy: -98.983089
where:
bonds (distance) C4'-P energy: -25.389
bonds (distance) P-C4' energy: -25.300
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -16.602
Dist. restrs. and SS energy: 7.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -537.655099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.655099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.232263 (E_RNA)
where:
Base-Base interactions energy: -381.554
where: short stacking energy: -162.987
Base-Backbone interact. energy: -0.292
local terms energy: -156.386024
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -43.114
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -468.159737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.159737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.805621 (E_RNA)
where:
Base-Base interactions energy: -329.102
where: short stacking energy: -137.597
Base-Backbone interact. energy: -0.667
local terms energy: -142.037223
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -34.575
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -30.001
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -440.437496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.437496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.687636 (E_RNA)
where:
Base-Base interactions energy: -320.575
where: short stacking energy: -139.038
Base-Backbone interact. energy: 0.101
local terms energy: -128.866696
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -32.557
Dist. restrs. and SS energy: 8.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -434.723429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.033862 (E_RNA)
where:
Base-Base interactions energy: -304.322
where: short stacking energy: -121.495
Base-Backbone interact. energy: -0.310
local terms energy: -133.401976
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -29.928
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -371.860822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.860822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.768835 (E_RNA)
where:
Base-Base interactions energy: -258.672
where: short stacking energy: -113.129
Base-Backbone interact. energy: -0.530
local terms energy: -116.567529
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -26.816
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -28.097
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -400.679305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.472214 (E_RNA)
where:
Base-Base interactions energy: -285.054
where: short stacking energy: -120.220
Base-Backbone interact. energy: -0.518
local terms energy: -117.900022
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -20.636
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -26.477
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -323.366080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.366080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.128634 (E_RNA)
where:
Base-Base interactions energy: -222.504
where: short stacking energy: -79.622
Base-Backbone interact. energy: 0.133
local terms energy: -107.955146
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -22.280
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -13.946
tors. eta vs tors. theta energy: -16.131
Dist. restrs. and SS energy: 6.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -326.658077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.376292 (E_RNA)
where:
Base-Base interactions energy: -224.714
where: short stacking energy: -88.071
Base-Backbone interact. energy: 0.117
local terms energy: -107.779226
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -8.261
tors. eta vs tors. theta energy: -24.051
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -541.188415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.417268 (E_RNA)
where:
Base-Base interactions energy: -376.079
where: short stacking energy: -158.799
Base-Backbone interact. energy: -0.781
local terms energy: -164.557583
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -468.610492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.610492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.088667 (E_RNA)
where:
Base-Base interactions energy: -339.457
where: short stacking energy: -132.936
Base-Backbone interact. energy: -2.408
local terms energy: -130.223044
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -27.490
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -440.032928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.032928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.683298 (E_RNA)
where:
Base-Base interactions energy: -305.415
where: short stacking energy: -132.549
Base-Backbone interact. energy: -0.686
local terms energy: -141.582221
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -31.906
Dist. restrs. and SS energy: 7.650 (S_DIST_RNA)
chem. 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: 1.092857
Total energy: -414.828329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.828329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.582234 (E_RNA)
where:
Base-Base interactions energy: -288.528
where: short stacking energy: -104.641
Base-Backbone interact. energy: -1.468
local terms energy: -128.585581
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -25.337
Dist. restrs. and SS energy: 3.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -385.675024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.675024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.469738 (E_RNA)
where:
Base-Base interactions energy: -273.999
where: short stacking energy: -108.442
Base-Backbone interact. energy: -0.130
local terms energy: -114.340074
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -22.698
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -22.204
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -353.803776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.803776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.392075 (E_RNA)
where:
Base-Base interactions energy: -239.393
where: short stacking energy: -97.831
Base-Backbone interact. energy: -0.571
local terms energy: -121.428319
where:
bonds (distance) C4'-P energy: -20.645
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -19.574
Dist. restrs. and SS energy: 7.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -324.055584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.055584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.504390 (E_RNA)
where:
Base-Base interactions energy: -224.030
where: short stacking energy: -87.717
Base-Backbone interact. energy: -0.689
local terms energy: -110.785509
where:
bonds (distance) C4'-P energy: -21.998
bonds (distance) P-C4' energy: -23.848
flat angles C4'-P-C4' energy: -25.004
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -19.919
Dist. restrs. and SS energy: 11.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -309.222471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.222471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.819594 (E_RNA)
where:
Base-Base interactions energy: -208.729
where: short stacking energy: -86.547
Base-Backbone interact. energy: -1.276
local terms energy: -108.814278
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -10.489
tors. eta vs tors. theta energy: -14.606
Dist. restrs. and SS energy: 9.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -538.744502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.744502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.897667 (E_RNA)
where:
Base-Base interactions energy: -376.804
where: short stacking energy: -155.931
Base-Backbone interact. energy: -0.060
local terms energy: -162.034178
where:
bonds (distance) C4'-P energy: -26.999
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -24.148
tors. eta vs tors. theta energy: -48.951
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -479.754139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.754139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.075395 (E_RNA)
where:
Base-Base interactions energy: -351.678
where: short stacking energy: -142.739
Base-Backbone interact. energy: -1.399
local terms energy: -128.998232
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -28.380
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -444.877744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.877744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.470159 (E_RNA)
where:
Base-Base interactions energy: -319.376
where: short stacking energy: -138.602
Base-Backbone interact. energy: -0.288
local terms energy: -132.806707
where:
bonds (distance) C4'-P energy: -18.409
bonds (distance) P-C4' energy: -24.161
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -35.824
Dist. restrs. and SS energy: 7.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -429.129702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.129702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.529279 (E_RNA)
where:
Base-Base interactions energy: -303.975
where: short stacking energy: -120.345
Base-Backbone interact. energy: -1.011
local terms energy: -125.543068
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -26.369
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -26.777
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -377.878902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.878902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.476155 (E_RNA)
where:
Base-Base interactions energy: -270.208
where: short stacking energy: -102.397
Base-Backbone interact. energy: 3.421
local terms energy: -117.689312
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -21.569
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -21.557
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -327.489436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.489436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.174406 (E_RNA)
where:
Base-Base interactions energy: -214.417
where: short stacking energy: -71.342
Base-Backbone interact. energy: 0.561
local terms energy: -117.318254
where:
bonds (distance) C4'-P energy: -30.129
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -24.328
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -12.626
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -347.253654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.253654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.932309 (E_RNA)
where:
Base-Base interactions energy: -240.776
where: short stacking energy: -91.771
Base-Backbone interact. energy: -0.528
local terms energy: -112.809851
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -21.698
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -23.922
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -301.600638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.600638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.290230 (E_RNA)
where:
Base-Base interactions energy: -219.093
where: short stacking energy: -70.703
Base-Backbone interact. energy: -1.107
local terms energy: -90.090151
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -8.429
Dist. restrs. and SS energy: 8.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -538.091045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.091045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.216225 (E_RNA)
where:
Base-Base interactions energy: -379.816
where: short stacking energy: -153.762
Base-Backbone interact. energy: -0.280
local terms energy: -158.120878
where:
bonds (distance) C4'-P energy: -26.881
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -47.880
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -481.041524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.041524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.981207 (E_RNA)
where:
Base-Base interactions energy: -350.731
where: short stacking energy: -141.840
Base-Backbone interact. energy: -0.360
local terms energy: -132.191369
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -21.171
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -32.530
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -452.602764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.602764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.268537 (E_RNA)
where:
Base-Base interactions energy: -323.603
where: short stacking energy: -122.732
Base-Backbone interact. energy: -1.052
local terms energy: -128.613509
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -26.644
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -450.812083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.812083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.286586 (E_RNA)
where:
Base-Base interactions energy: -311.506
where: short stacking energy: -140.144
Base-Backbone interact. energy: -0.794
local terms energy: -144.987163
where:
bonds (distance) C4'-P energy: -31.371
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -16.753
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 6.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -378.084688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.084688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.937570 (E_RNA)
where:
Base-Base interactions energy: -273.662
where: short stacking energy: -103.997
Base-Backbone interact. energy: -0.091
local terms energy: -107.184846
where:
bonds (distance) C4'-P energy: -19.874
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -25.301
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -22.409
Dist. restrs. and SS energy: 2.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -321.890404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.890404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.258613 (E_RNA)
where:
Base-Base interactions energy: -233.260
where: short stacking energy: -95.678
Base-Backbone interact. energy: -0.816
local terms energy: -97.182797
where:
bonds (distance) C4'-P energy: -22.250
bonds (distance) P-C4' energy: -22.518
flat angles C4'-P-C4' energy: -23.143
flat angles P-C4'-P energy: -16.645
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 9.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -326.409658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.409658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.645359 (E_RNA)
where:
Base-Base interactions energy: -233.113
where: short stacking energy: -92.208
Base-Backbone interact. energy: 0.551
local terms energy: -100.083032
where:
bonds (distance) C4'-P energy: -17.743
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -19.927
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -19.595
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -327.111641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.111641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.682766 (E_RNA)
where:
Base-Base interactions energy: -234.618
where: short stacking energy: -95.894
Base-Backbone interact. energy: 1.929
local terms energy: -104.994416
where:
bonds (distance) C4'-P energy: -24.345
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -15.673
tors. eta vs tors. theta energy: -18.119
Dist. restrs. and SS energy: 10.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -535.566802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.566802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.735079 (E_RNA)
where:
Base-Base interactions energy: -374.134
where: short stacking energy: -159.887
Base-Backbone interact. energy: -0.003
local terms energy: -161.597749
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -483.924670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.924670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.466272 (E_RNA)
where:
Base-Base interactions energy: -346.804
where: short stacking energy: -142.566
Base-Backbone interact. energy: 0.167
local terms energy: -140.129894
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -33.634
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -438.650188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.650188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.397367 (E_RNA)
where:
Base-Base interactions energy: -315.979
where: short stacking energy: -123.674
Base-Backbone interact. energy: -1.278
local terms energy: -123.140410
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -24.032
flat angles C4'-P-C4' energy: -26.669
flat angles P-C4'-P energy: -15.685
tors. eta vs tors. theta energy: -27.999
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -409.816487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.816487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.397555 (E_RNA)
where:
Base-Base interactions energy: -280.489
where: short stacking energy: -102.157
Base-Backbone interact. energy: -0.341
local terms energy: -130.568009
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -24.411
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -424.093145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.093145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.545427 (E_RNA)
where:
Base-Base interactions energy: -288.923
where: short stacking energy: -130.155
Base-Backbone interact. energy: -0.420
local terms energy: -142.202163
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -15.853
tors. eta vs tors. theta energy: -43.021
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -350.110960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.110960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.781482 (E_RNA)
where:
Base-Base interactions energy: -246.091
where: short stacking energy: -98.051
Base-Backbone interact. energy: 1.775
local terms energy: -111.465307
where:
bonds (distance) C4'-P energy: -20.126
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -26.046
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -26.450
Dist. restrs. and SS energy: 5.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -324.620232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.620232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.061445 (E_RNA)
where:
Base-Base interactions energy: -214.185
where: short stacking energy: -83.927
Base-Backbone interact. energy: -1.960
local terms energy: -114.916531
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -32.532
flat angles C4'-P-C4' energy: -24.289
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -13.971
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -326.017971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.017971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.960896 (E_RNA)
where:
Base-Base interactions energy: -235.709
where: short stacking energy: -89.547
Base-Backbone interact. energy: -0.603
local terms energy: -97.648275
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -22.162
Dist. restrs. and SS energy: 7.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -537.280033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.280033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.562541 (E_RNA)
where:
Base-Base interactions energy: -381.044
where: short stacking energy: -163.881
Base-Backbone interact. energy: -0.183
local terms energy: -156.335513
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -50.651
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -473.817034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.817034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.683118 (E_RNA)
where:
Base-Base interactions energy: -343.225
where: short stacking energy: -140.340
Base-Backbone interact. energy: 0.923
local terms energy: -133.380979
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -35.079
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -451.721022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.345953 (E_RNA)
where:
Base-Base interactions energy: -318.350
where: short stacking energy: -128.957
Base-Backbone interact. energy: 0.184
local terms energy: -134.179543
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -30.429
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -391.663789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.663789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.666264 (E_RNA)
where:
Base-Base interactions energy: -274.065
where: short stacking energy: -111.915
Base-Backbone interact. energy: -0.195
local terms energy: -119.405650
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -21.900
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -24.448
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -404.776785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.776785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.555128 (E_RNA)
where:
Base-Base interactions energy: -279.005
where: short stacking energy: -123.864
Base-Backbone interact. energy: -0.220
local terms energy: -131.329948
where:
bonds (distance) C4'-P energy: -22.179
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -33.629
Dist. restrs. and SS energy: 5.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -352.726575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.726575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.615002 (E_RNA)
where:
Base-Base interactions energy: -261.192
where: short stacking energy: -103.592
Base-Backbone interact. energy: -0.540
local terms energy: -96.883003
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -19.733
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -21.107
Dist. restrs. and SS energy: 5.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -351.408731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.408731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.532916 (E_RNA)
where:
Base-Base interactions energy: -242.243
where: short stacking energy: -94.050
Base-Backbone interact. energy: -0.579
local terms energy: -114.466120
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -21.185
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -25.161
Dist. restrs. and SS energy: 5.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -323.505139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.505139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.442431 (E_RNA)
where:
Base-Base interactions energy: -219.914
where: short stacking energy: -92.900
Base-Backbone interact. energy: 0.015
local terms energy: -110.543717
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -19.540
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -14.893
Dist. restrs. and SS energy: 6.937 (S_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: -535.002227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.002227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.112180 (E_RNA)
where:
Base-Base interactions energy: -370.698
where: short stacking energy: -157.642
Base-Backbone interact. energy: -0.174
local terms energy: -164.239685
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -45.620
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -468.884551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.884551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.374388 (E_RNA)
where:
Base-Base interactions energy: -330.816
where: short stacking energy: -146.762
Base-Backbone interact. energy: 0.207
local terms energy: -140.765746
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -26.834
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -33.533
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -453.426356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.426356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.462295 (E_RNA)
where:
Base-Base interactions energy: -318.049
where: short stacking energy: -122.831
Base-Backbone interact. energy: 0.998
local terms energy: -137.411137
where:
bonds (distance) C4'-P energy: -32.420
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -28.886
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -431.996374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.996374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.771611 (E_RNA)
where:
Base-Base interactions energy: -309.961
where: short stacking energy: -135.012
Base-Backbone interact. energy: -0.536
local terms energy: -129.274681
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -24.767
flat angles P-C4'-P energy: -13.729
tors. eta vs tors. theta energy: -34.348
Dist. restrs. and SS energy: 7.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -379.373156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.373156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.580272 (E_RNA)
where:
Base-Base interactions energy: -268.946
where: short stacking energy: -99.254
Base-Backbone interact. energy: -0.198
local terms energy: -112.436672
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -23.582
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -13.091
tors. eta vs tors. theta energy: -21.879
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -354.670627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.670627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.203896 (E_RNA)
where:
Base-Base interactions energy: -253.108
where: short stacking energy: -95.478
Base-Backbone interact. energy: -0.436
local terms energy: -102.659334
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -6.505
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -339.353135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.353135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.753556 (E_RNA)
where:
Base-Base interactions energy: -242.868
where: short stacking energy: -91.708
Base-Backbone interact. energy: -0.490
local terms energy: -103.294345
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -20.799
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -294.596720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.596720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.088580 (E_RNA)
where:
Base-Base interactions energy: -204.878
where: short stacking energy: -72.396
Base-Backbone interact. energy: 2.324
local terms energy: -98.534428
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -24.302
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -11.558
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -537.198176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.198176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.619974 (E_RNA)
where:
Base-Base interactions energy: -377.270
where: short stacking energy: -161.275
Base-Backbone interact. energy: -0.129
local terms energy: -160.221038
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -25.570
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -49.494
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -464.007656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.007656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.784157 (E_RNA)
where:
Base-Base interactions energy: -333.138
where: short stacking energy: -133.454
Base-Backbone interact. energy: 3.745
local terms energy: -137.391591
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -14.826
tors. eta vs tors. theta energy: -37.533
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -453.188044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.188044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.634187 (E_RNA)
where:
Base-Base interactions energy: -316.738
where: short stacking energy: -122.518
Base-Backbone interact. energy: 0.006
local terms energy: -136.902820
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -31.604
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -436.235034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.235034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.550223 (E_RNA)
where:
Base-Base interactions energy: -320.843
where: short stacking energy: -131.408
Base-Backbone interact. energy: -0.170
local terms energy: -123.536695
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -24.474
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -35.440
Dist. restrs. and SS energy: 8.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -375.511680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.511680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.057755 (E_RNA)
where:
Base-Base interactions energy: -259.111
where: short stacking energy: -101.485
Base-Backbone interact. energy: -1.830
local terms energy: -117.117207
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -21.673
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -25.677
Dist. restrs. and SS energy: 2.546 (S_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: 1.221429
Total energy: -375.132511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.132511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.593446 (E_RNA)
where:
Base-Base interactions energy: -259.023
where: short stacking energy: -106.178
Base-Backbone interact. energy: 0.554
local terms energy: -122.124426
where:
bonds (distance) C4'-P energy: -17.718
bonds (distance) P-C4' energy: -31.525
flat angles C4'-P-C4' energy: -22.900
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -28.182
Dist. restrs. and SS energy: 5.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -333.250345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.250345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.283162 (E_RNA)
where:
Base-Base interactions energy: -239.336
where: short stacking energy: -87.108
Base-Backbone interact. energy: -1.083
local terms energy: -98.588546
where:
bonds (distance) C4'-P energy: -18.416
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -14.631
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -16.293
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -357.304354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.304354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.532018 (E_RNA)
where:
Base-Base interactions energy: -253.450
where: short stacking energy: -89.266
Base-Backbone interact. energy: 0.099
local terms energy: -108.180838
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -19.412
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -20.753
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -541.450748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.450748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.529639 (E_RNA)
where:
Base-Base interactions energy: -378.212
where: short stacking energy: -163.068
Base-Backbone interact. energy: -0.000
local terms energy: -163.317092
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -32.718
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -46.652
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -465.816026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.816026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.930811 (E_RNA)
where:
Base-Base interactions energy: -338.908
where: short stacking energy: -133.158
Base-Backbone interact. energy: -0.078
local terms energy: -130.945060
where:
bonds (distance) C4'-P energy: -32.000
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -23.844
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -30.065
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -434.206468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.206468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.847969 (E_RNA)
where:
Base-Base interactions energy: -319.226
where: short stacking energy: -121.260
Base-Backbone interact. energy: -0.339
local terms energy: -115.283561
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -17.968
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -28.749
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -446.366300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.366300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.731900 (E_RNA)
where:
Base-Base interactions energy: -317.388
where: short stacking energy: -118.977
Base-Backbone interact. energy: -0.398
local terms energy: -135.945818
where:
bonds (distance) C4'-P energy: -29.086
bonds (distance) P-C4' energy: -20.636
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -39.368
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -374.831022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.831022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.036665 (E_RNA)
where:
Base-Base interactions energy: -258.705
where: short stacking energy: -101.022
Base-Backbone interact. energy: -0.017
local terms energy: -122.313725
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -21.695
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -367.686489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.686489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.346800 (E_RNA)
where:
Base-Base interactions energy: -257.130
where: short stacking energy: -107.361
Base-Backbone interact. energy: 0.322
local terms energy: -115.538492
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -24.315
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -22.650
Dist. restrs. and SS energy: 4.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -341.208203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.208203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.580556 (E_RNA)
where:
Base-Base interactions energy: -247.679
where: short stacking energy: -92.765
Base-Backbone interact. energy: -1.224
local terms energy: -96.052569
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -23.309
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -20.626
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -348.897340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.897340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.146428 (E_RNA)
where:
Base-Base interactions energy: -257.788
where: short stacking energy: -99.616
Base-Backbone interact. energy: 0.024
local terms energy: -92.382443
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -20.094
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -16.318
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -543.997354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.997354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.010562 (E_RNA)
where:
Base-Base interactions energy: -382.978
where: short stacking energy: -165.228
Base-Backbone interact. energy: -0.385
local terms energy: -160.646841
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -26.827
flat angles C4'-P-C4' energy: -35.839
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -444.092420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.092420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.299936 (E_RNA)
where:
Base-Base interactions energy: -311.791
where: short stacking energy: -120.158
Base-Backbone interact. energy: -0.630
local terms energy: -133.062945
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -35.294
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -419.909387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.909387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.751297 (E_RNA)
where:
Base-Base interactions energy: -289.484
where: short stacking energy: -113.537
Base-Backbone interact. energy: -1.456
local terms energy: -130.811087
where:
bonds (distance) C4'-P energy: -31.002
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -25.570
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -31.029
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -444.563539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.563539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.473617 (E_RNA)
where:
Base-Base interactions energy: -314.649
where: short stacking energy: -134.636
Base-Backbone interact. energy: -0.435
local terms energy: -137.389489
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -42.113
Dist. restrs. and SS energy: 7.910 (S_DIST_RNA)
chem. 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: 1.157143
Total energy: -382.045556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.045556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.574747 (E_RNA)
where:
Base-Base interactions energy: -270.088
where: short stacking energy: -111.703
Base-Backbone interact. energy: -1.010
local terms energy: -112.476931
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -23.391
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -24.919
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -386.298446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.781348 (E_RNA)
where:
Base-Base interactions energy: -277.010
where: short stacking energy: -111.353
Base-Backbone interact. energy: -0.586
local terms energy: -110.185409
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -25.739
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -322.459211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.820803 (E_RNA)
where:
Base-Base interactions energy: -233.159
where: short stacking energy: -86.137
Base-Backbone interact. energy: -0.619
local terms energy: -93.042400
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -14.937
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -13.812
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -363.031830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.031830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.048776 (E_RNA)
where:
Base-Base interactions energy: -257.767
where: short stacking energy: -97.846
Base-Backbone interact. energy: 4.156
local terms energy: -110.443626
where:
bonds (distance) C4'-P energy: -22.859
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -26.701
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -19.940
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -531.275066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.275066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.390399 (E_RNA)
where:
Base-Base interactions energy: -366.644
where: short stacking energy: -155.321
Base-Backbone interact. energy: -0.000
local terms energy: -164.746392
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -34.146
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -48.992
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -432.636603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.636603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.414862 (E_RNA)
where:
Base-Base interactions energy: -315.088
where: short stacking energy: -113.690
Base-Backbone interact. energy: -0.445
local terms energy: -120.371009
where:
bonds (distance) C4'-P energy: -25.807
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -29.028
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.489 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -452.007530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.007530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.972065 (E_RNA)
where:
Base-Base interactions energy: -315.949
where: short stacking energy: -124.732
Base-Backbone interact. energy: -0.690
local terms energy: -139.333450
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -27.942
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -460.275821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.275821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.641923 (E_RNA)
where:
Base-Base interactions energy: -317.682
where: short stacking energy: -142.602
Base-Backbone interact. energy: -0.213
local terms energy: -149.747067
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -44.371
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -379.599524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.599524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.442979 (E_RNA)
where:
Base-Base interactions energy: -257.522
where: short stacking energy: -95.670
Base-Backbone interact. energy: -0.479
local terms energy: -122.442046
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -22.029
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -380.244448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.244448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.904752 (E_RNA)
where:
Base-Base interactions energy: -276.059
where: short stacking energy: -106.515
Base-Backbone interact. energy: -0.476
local terms energy: -105.369735
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -23.874
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -317.064386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.064386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.139314 (E_RNA)
where:
Base-Base interactions energy: -212.583
where: short stacking energy: -75.074
Base-Backbone interact. energy: -0.482
local terms energy: -114.074557
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -14.831
Dist. restrs. and SS energy: 10.075 (S_DIST_RNA)
chem. 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: 1.350000
Total energy: -335.920144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.920144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.281244 (E_RNA)
where:
Base-Base interactions energy: -243.776
where: short stacking energy: -86.567
Base-Backbone interact. energy: 0.114
local terms energy: -99.249280
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -15.130
flat angles P-C4'-P energy: -15.297
tors. eta vs tors. theta energy: -18.085
Dist. restrs. and SS energy: 6.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -525.579527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.579527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.671323 (E_RNA)
where:
Base-Base interactions energy: -357.064
where: short stacking energy: -146.050
Base-Backbone interact. energy: -0.349
local terms energy: -169.257900
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -31.811
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -27.858
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -441.790414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.790414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.393571 (E_RNA)
where:
Base-Base interactions energy: -315.743
where: short stacking energy: -125.069
Base-Backbone interact. energy: -0.460
local terms energy: -126.191031
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -16.649
tors. eta vs tors. theta energy: -26.170
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -471.000282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.000282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.946074 (E_RNA)
where:
Base-Base interactions energy: -334.525
where: short stacking energy: -138.885
Base-Backbone interact. energy: -0.139
local terms energy: -143.282404
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -34.920
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -39.137
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -426.961931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.640490 (E_RNA)
where:
Base-Base interactions energy: -310.955
where: short stacking energy: -116.215
Base-Backbone interact. energy: -1.474
local terms energy: -116.212147
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -24.311
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -371.451425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.451425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.392319 (E_RNA)
where:
Base-Base interactions energy: -267.877
where: short stacking energy: -96.865
Base-Backbone interact. energy: 0.771
local terms energy: -105.286409
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -25.741
flat angles P-C4'-P energy: -4.622
tors. eta vs tors. theta energy: -23.435
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -362.910053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.910053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.413831 (E_RNA)
where:
Base-Base interactions energy: -256.940
where: short stacking energy: -108.323
Base-Backbone interact. energy: -0.884
local terms energy: -112.589890
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -15.950
tors. eta vs tors. theta energy: -18.796
Dist. restrs. and SS energy: 7.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -342.171929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.171929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.737413 (E_RNA)
where:
Base-Base interactions energy: -235.712
where: short stacking energy: -97.989
Base-Backbone interact. energy: 1.199
local terms energy: -119.600088
where:
bonds (distance) C4'-P energy: -18.397
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -25.837
Dist. restrs. and SS energy: 9.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -324.959918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.959918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.844385 (E_RNA)
where:
Base-Base interactions energy: -209.457
where: short stacking energy: -75.237
Base-Backbone interact. energy: 1.095
local terms energy: -123.481977
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -20.126
Dist. restrs. and SS energy: 6.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -543.940180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.940180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.028041 (E_RNA)
where:
Base-Base interactions energy: -383.858
where: short stacking energy: -166.117
Base-Backbone interact. energy: -0.190
local terms energy: -160.979355
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -35.460
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -50.285
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -465.904920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.904920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.736549 (E_RNA)
where:
Base-Base interactions energy: -315.421
where: short stacking energy: -135.916
Base-Backbone interact. energy: -0.077
local terms energy: -157.238628
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -43.750
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -430.687765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.687765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.581347 (E_RNA)
where:
Base-Base interactions energy: -295.470
where: short stacking energy: -120.326
Base-Backbone interact. energy: -0.792
local terms energy: -135.384930
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -30.536
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -418.276154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.276154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.699555 (E_RNA)
where:
Base-Base interactions energy: -296.719
where: short stacking energy: -109.303
Base-Backbone interact. energy: -0.743
local terms energy: -121.237927
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -13.166
tors. eta vs tors. theta energy: -23.778
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -381.888244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.888244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.709218 (E_RNA)
where:
Base-Base interactions energy: -250.217
where: short stacking energy: -95.902
Base-Backbone interact. energy: -0.240
local terms energy: -136.252004
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -25.825
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -366.359250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.895751 (E_RNA)
where:
Base-Base interactions energy: -249.155
where: short stacking energy: -99.537
Base-Backbone interact. energy: -2.073
local terms energy: -117.668161
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -22.944
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -18.066
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -323.379164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.379164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.182807 (E_RNA)
where:
Base-Base interactions energy: -225.392
where: short stacking energy: -87.646
Base-Backbone interact. energy: -0.617
local terms energy: -101.363054
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -21.534
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -14.320
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -296.120322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.120322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.254727 (E_RNA)
where:
Base-Base interactions energy: -215.573
where: short stacking energy: -90.509
Base-Backbone interact. energy: -0.040
local terms energy: -91.631498
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -21.457
flat angles C4'-P-C4' energy: -16.673
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -19.967
Dist. restrs. and SS energy: 9.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -542.620117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.620117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.668954 (E_RNA)
where:
Base-Base interactions energy: -379.303
where: short stacking energy: -161.891
Base-Backbone interact. energy: -0.035
local terms energy: -164.330809
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -34.221
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -46.771
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -457.585477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.585477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.904525 (E_RNA)
where:
Base-Base interactions energy: -318.291
where: short stacking energy: -135.937
Base-Backbone interact. energy: 2.992
local terms energy: -149.605384
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -40.219
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -405.882272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.882272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.961173 (E_RNA)
where:
Base-Base interactions energy: -285.847
where: short stacking energy: -116.216
Base-Backbone interact. energy: -1.118
local terms energy: -119.996400
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -21.327
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -421.596061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.596061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.244220 (E_RNA)
where:
Base-Base interactions energy: -296.065
where: short stacking energy: -118.376
Base-Backbone interact. energy: -0.992
local terms energy: -129.301132
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -28.234
flat angles C4'-P-C4' energy: -24.398
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -30.930
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -399.376797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.376797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.967155 (E_RNA)
where:
Base-Base interactions energy: -278.209
where: short stacking energy: -104.750
Base-Backbone interact. energy: -0.263
local terms energy: -122.494989
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -18.353
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -355.484776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.484776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.203052 (E_RNA)
where:
Base-Base interactions energy: -247.040
where: short stacking energy: -110.410
Base-Backbone interact. energy: -0.277
local terms energy: -116.886564
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -27.623
Dist. restrs. and SS energy: 8.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -346.193760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.193760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.617465 (E_RNA)
where:
Base-Base interactions energy: -237.826
where: short stacking energy: -89.240
Base-Backbone interact. energy: -0.102
local terms energy: -115.689935
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -19.433
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -325.190247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.062005 (E_RNA)
where:
Base-Base interactions energy: -234.461
where: short stacking energy: -94.102
Base-Backbone interact. energy: -0.265
local terms energy: -97.336050
where:
bonds (distance) C4'-P energy: -11.970
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -26.855
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -15.106
Dist. restrs. and SS energy: 6.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -539.486731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.486731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.990488 (E_RNA)
where:
Base-Base interactions energy: -369.901
where: short stacking energy: -158.273
Base-Backbone interact. energy: -0.094
local terms energy: -170.996328
where:
bonds (distance) C4'-P energy: -30.973
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -460.035591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.035591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.993219 (E_RNA)
where:
Base-Base interactions energy: -322.940
where: short stacking energy: -146.757
Base-Backbone interact. energy: -0.492
local terms energy: -145.561065
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -23.277
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -39.839
Dist. restrs. and SS energy: 8.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -427.665574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.665574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.184081 (E_RNA)
where:
Base-Base interactions energy: -287.555
where: short stacking energy: -105.494
Base-Backbone interact. energy: -0.806
local terms energy: -142.823230
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -31.925
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -27.341
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -429.435186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.435186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.227455 (E_RNA)
where:
Base-Base interactions energy: -311.225
where: short stacking energy: -112.654
Base-Backbone interact. energy: -0.573
local terms energy: -118.429651
where:
bonds (distance) C4'-P energy: -21.593
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -26.081
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -25.347
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -402.827610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.827610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.034152 (E_RNA)
where:
Base-Base interactions energy: -274.287
where: short stacking energy: -107.897
Base-Backbone interact. energy: -0.226
local terms energy: -129.520888
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -21.248
tors. eta vs tors. theta energy: -25.863
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -382.294017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.294017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.671212 (E_RNA)
where:
Base-Base interactions energy: -274.643
where: short stacking energy: -92.253
Base-Backbone interact. energy: -0.349
local terms energy: -107.679195
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -15.424
tors. eta vs tors. theta energy: -12.534
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -340.502889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.502889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.206942 (E_RNA)
where:
Base-Base interactions energy: -247.191
where: short stacking energy: -99.553
Base-Backbone interact. energy: 2.234
local terms energy: -101.705043
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -21.551
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -21.812
Dist. restrs. and SS energy: 5.704 (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: 7
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -314.437279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.437279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.327566 (E_RNA)
where:
Base-Base interactions energy: -219.698
where: short stacking energy: -91.837
Base-Backbone interact. energy: 0.924
local terms energy: -108.553354
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -24.729
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -13.870
Dist. restrs. and SS energy: 12.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -527.900857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.900857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.746530 (E_RNA)
where:
Base-Base interactions energy: -371.393
where: short stacking energy: -159.825
Base-Backbone interact. energy: 0.555
local terms energy: -157.908696
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -48.212
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -468.500870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.500870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.470622 (E_RNA)
where:
Base-Base interactions energy: -334.009
where: short stacking energy: -145.990
Base-Backbone interact. energy: -0.822
local terms energy: -139.639461
where:
bonds (distance) C4'-P energy: -19.850
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -27.647
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -40.546
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -444.378684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.378684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.233395 (E_RNA)
where:
Base-Base interactions energy: -319.722
where: short stacking energy: -120.068
Base-Backbone interact. energy: 1.052
local terms energy: -126.562673
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -26.042
flat angles P-C4'-P energy: -17.359
tors. eta vs tors. theta energy: -30.555
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -420.065044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.065044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.464327 (E_RNA)
where:
Base-Base interactions energy: -312.877
where: short stacking energy: -113.455
Base-Backbone interact. energy: -0.764
local terms energy: -107.823565
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -22.909
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -16.705
tors. eta vs tors. theta energy: -22.643
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -375.312508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.312508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.090069 (E_RNA)
where:
Base-Base interactions energy: -266.682
where: short stacking energy: -104.877
Base-Backbone interact. energy: 0.188
local terms energy: -113.595369
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -18.800
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -368.912577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.912577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.943813 (E_RNA)
where:
Base-Base interactions energy: -261.272
where: short stacking energy: -95.191
Base-Backbone interact. energy: -1.559
local terms energy: -108.112793
where:
bonds (distance) C4'-P energy: -20.786
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -15.930
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -332.584242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.374413 (E_RNA)
where:
Base-Base interactions energy: -241.271
where: short stacking energy: -92.298
Base-Backbone interact. energy: 0.180
local terms energy: -100.283264
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -17.515
Dist. restrs. and SS energy: 8.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -323.040700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.040700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.037393 (E_RNA)
where:
Base-Base interactions energy: -224.919
where: short stacking energy: -79.300
Base-Backbone interact. energy: 0.338
local terms energy: -107.658189
where:
bonds (distance) C4'-P energy: -15.343
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -17.910
Dist. restrs. and SS energy: 8.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -534.876392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.876392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.161562 (E_RNA)
where:
Base-Base interactions energy: -381.842
where: short stacking energy: -162.735
Base-Backbone interact. energy: 0.077
local terms energy: -154.397199
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -455.744245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.744245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.116349 (E_RNA)
where:
Base-Base interactions energy: -323.348
where: short stacking energy: -129.802
Base-Backbone interact. energy: 0.794
local terms energy: -133.602282
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -26.141
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -451.168289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.168289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.549154 (E_RNA)
where:
Base-Base interactions energy: -310.935
where: short stacking energy: -133.478
Base-Backbone interact. energy: -1.287
local terms energy: -146.326779
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -27.521
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -38.854
Dist. restrs. and SS energy: 7.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -423.382925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.382925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.090813 (E_RNA)
where:
Base-Base interactions energy: -307.889
where: short stacking energy: -124.579
Base-Backbone interact. energy: 1.015
local terms energy: -117.216612
where:
bonds (distance) C4'-P energy: -24.212
bonds (distance) P-C4' energy: -19.699
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -25.530
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -378.450315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.450315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.268307 (E_RNA)
where:
Base-Base interactions energy: -254.094
where: short stacking energy: -94.353
Base-Backbone interact. energy: -1.105
local terms energy: -126.069003
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -19.177
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -366.772962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.772962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.422175 (E_RNA)
where:
Base-Base interactions energy: -260.064
where: short stacking energy: -101.580
Base-Backbone interact. energy: -0.239
local terms energy: -108.119572
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -14.862
tors. eta vs tors. theta energy: -18.795
Dist. restrs. and SS energy: 1.649 (S_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: 239
Temperature: 1.285714
Total energy: -385.444290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.634187 (E_RNA)
where:
Base-Base interactions energy: -272.107
where: short stacking energy: -99.113
Base-Backbone interact. energy: -0.962
local terms energy: -114.565472
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -22.598
flat angles P-C4'-P energy: -7.850
tors. eta vs tors. theta energy: -25.985
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -320.550434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.550434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.378558 (E_RNA)
where:
Base-Base interactions energy: -231.645
where: short stacking energy: -86.450
Base-Backbone interact. energy: -0.663
local terms energy: -93.730221
where:
bonds (distance) C4'-P energy: -21.812
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -20.032
flat angles P-C4'-P energy: -9.431
tors. eta vs tors. theta energy: -12.799
Dist. restrs. and SS energy: 4.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -529.769045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.769045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.024396 (E_RNA)
where:
Base-Base interactions energy: -366.747
where: short stacking energy: -157.140
Base-Backbone interact. energy: -0.137
local terms energy: -164.140333
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -45.166
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -446.189882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.189882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.461069 (E_RNA)
where:
Base-Base interactions energy: -321.738
where: short stacking energy: -124.082
Base-Backbone interact. energy: -0.896
local terms energy: -126.933830
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -27.834
flat angles P-C4'-P energy: -13.026
tors. eta vs tors. theta energy: -24.430
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -415.843955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.843955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.641623 (E_RNA)
where:
Base-Base interactions energy: -292.296
where: short stacking energy: -114.215
Base-Backbone interact. energy: -1.017
local terms energy: -127.328379
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -22.404
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -413.069017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.069017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.315598 (E_RNA)
where:
Base-Base interactions energy: -289.934
where: short stacking energy: -129.469
Base-Backbone interact. energy: -0.252
local terms energy: -129.129760
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -34.356
Dist. restrs. and SS energy: 6.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -375.613488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.613488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.439935 (E_RNA)
where:
Base-Base interactions energy: -267.915
where: short stacking energy: -101.545
Base-Backbone interact. energy: -0.107
local terms energy: -110.417653
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -23.514
Dist. restrs. and SS energy: 2.826 (S_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: 240
Temperature: 1.221429
Total energy: -379.095989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.095989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.737773 (E_RNA)
where:
Base-Base interactions energy: -271.850
where: short stacking energy: -102.761
Base-Backbone interact. energy: -0.644
local terms energy: -108.244284
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -20.254
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -24.336
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -354.539995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.539995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.071250 (E_RNA)
where:
Base-Base interactions energy: -262.706
where: short stacking energy: -95.235
Base-Backbone interact. energy: 2.085
local terms energy: -98.451016
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -22.834
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -17.414
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -359.015082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.015082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.590307 (E_RNA)
where:
Base-Base interactions energy: -260.754
where: short stacking energy: -91.805
Base-Backbone interact. energy: 1.266
local terms energy: -100.102471
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -25.122
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -19.812
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -527.511335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.511335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.923032 (E_RNA)
where:
Base-Base interactions energy: -363.638
where: short stacking energy: -142.426
Base-Backbone interact. energy: -0.603
local terms energy: -164.681746
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -32.554
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -441.626477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.626477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.534024 (E_RNA)
where:
Base-Base interactions energy: -307.690
where: short stacking energy: -118.211
Base-Backbone interact. energy: 0.198
local terms energy: -138.042315
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -24.122
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -442.210678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.210678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.807479 (E_RNA)
where:
Base-Base interactions energy: -324.274
where: short stacking energy: -120.143
Base-Backbone interact. energy: 1.025
local terms energy: -120.814906
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -26.582
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -390.276876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.276876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.295455 (E_RNA)
where:
Base-Base interactions energy: -267.185
where: short stacking energy: -107.361
Base-Backbone interact. energy: -1.405
local terms energy: -124.705055
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -25.479
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -24.175
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -393.458045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.458045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.997939 (E_RNA)
where:
Base-Base interactions energy: -278.709
where: short stacking energy: -114.475
Base-Backbone interact. energy: -0.883
local terms energy: -120.405905
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -27.240
Dist. restrs. and SS energy: 6.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -366.297610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.297610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.186891 (E_RNA)
where:
Base-Base interactions energy: -262.046
where: short stacking energy: -99.455
Base-Backbone interact. energy: -0.411
local terms energy: -106.012833
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -21.177
flat angles P-C4'-P energy: -15.937
tors. eta vs tors. theta energy: -26.906
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -392.370216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.370216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.358590 (E_RNA)
where:
Base-Base interactions energy: -287.030
where: short stacking energy: -106.388
Base-Backbone interact. energy: -1.331
local terms energy: -105.997073
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -21.565
flat angles P-C4'-P energy: -9.752
tors. eta vs tors. theta energy: -25.818
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -356.785324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.785324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.999360 (E_RNA)
where:
Base-Base interactions energy: -259.384
where: short stacking energy: -106.155
Base-Backbone interact. energy: -1.531
local terms energy: -98.085059
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -18.264
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -524.921657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.921657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.759831 (E_RNA)
where:
Base-Base interactions energy: -371.897
where: short stacking energy: -159.316
Base-Backbone interact. energy: -0.047
local terms energy: -153.816012
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -45.144
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -442.938454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.938454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.123549 (E_RNA)
where:
Base-Base interactions energy: -303.218
where: short stacking energy: -117.104
Base-Backbone interact. energy: -0.983
local terms energy: -140.922753
where:
bonds (distance) C4'-P energy: -32.041
bonds (distance) P-C4' energy: -23.957
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -31.901
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -446.439233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.439233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.810665 (E_RNA)
where:
Base-Base interactions energy: -311.559
where: short stacking energy: -119.045
Base-Backbone interact. energy: -0.657
local terms energy: -134.781802
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -30.462
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -386.284595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.284595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.673389 (E_RNA)
where:
Base-Base interactions energy: -266.248
where: short stacking energy: -101.756
Base-Backbone interact. energy: -0.957
local terms energy: -121.467672
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -23.564
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -25.754
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -387.756614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.756614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.753098 (E_RNA)
where:
Base-Base interactions energy: -276.517
where: short stacking energy: -113.806
Base-Backbone interact. energy: -0.220
local terms energy: -116.016020
where:
bonds (distance) C4'-P energy: -18.348
bonds (distance) P-C4' energy: -21.371
flat angles C4'-P-C4' energy: -24.812
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -32.095
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -360.619636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.926307 (E_RNA)
where:
Base-Base interactions energy: -254.304
where: short stacking energy: -98.110
Base-Backbone interact. energy: -0.742
local terms energy: -109.880135
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -16.066
tors. eta vs tors. theta energy: -20.343
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -409.139368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.139368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.335195 (E_RNA)
where:
Base-Base interactions energy: -298.121
where: short stacking energy: -110.242
Base-Backbone interact. energy: 1.087
local terms energy: -114.301600
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -10.801
tors. eta vs tors. theta energy: -30.267
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -322.035338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.035338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.599012 (E_RNA)
where:
Base-Base interactions energy: -233.368
where: short stacking energy: -87.685
Base-Backbone interact. energy: 0.561
local terms energy: -94.791979
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -9.298
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -18.388
Dist. restrs. and SS energy: 5.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -519.721143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.721143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.599615 (E_RNA)
where:
Base-Base interactions energy: -365.597
where: short stacking energy: -151.755
Base-Backbone interact. energy: -0.962
local terms energy: -154.040918
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -43.469
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -469.825974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.825974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.972204 (E_RNA)
where:
Base-Base interactions energy: -348.256
where: short stacking energy: -137.340
Base-Backbone interact. energy: 2.193
local terms energy: -124.281961
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -25.877
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -439.502261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.502261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.126682 (E_RNA)
where:
Base-Base interactions energy: -312.936
where: short stacking energy: -112.271
Base-Backbone interact. energy: -0.532
local terms energy: -126.658468
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -11.232
tors. eta vs tors. theta energy: -31.204
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -390.945896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.945896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.680417 (E_RNA)
where:
Base-Base interactions energy: -277.662
where: short stacking energy: -107.887
Base-Backbone interact. energy: -0.227
local terms energy: -118.791363
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -26.361
Dist. restrs. and SS energy: 5.735 (S_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: 1.157143
Total energy: -381.528729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.528729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.578848 (E_RNA)
where:
Base-Base interactions energy: -276.371
where: short stacking energy: -107.961
Base-Backbone interact. energy: 1.294
local terms energy: -110.501273
where:
bonds (distance) C4'-P energy: -17.581
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -22.523
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -403.794253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.794253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.733903 (E_RNA)
where:
Base-Base interactions energy: -288.874
where: short stacking energy: -111.458
Base-Backbone interact. energy: -0.572
local terms energy: -117.287703
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -25.539
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -23.899
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -349.606439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.606439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.369628 (E_RNA)
where:
Base-Base interactions energy: -239.593
where: short stacking energy: -92.789
Base-Backbone interact. energy: -1.678
local terms energy: -113.285727
where:
bonds (distance) C4'-P energy: -19.783
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -16.321
tors. eta vs tors. theta energy: -21.143
Dist. restrs. and SS energy: 3.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -327.567370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.567370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.447381 (E_RNA)
where:
Base-Base interactions energy: -214.629
where: short stacking energy: -84.077
Base-Backbone interact. energy: -2.999
local terms energy: -116.820034
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -26.100
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -20.045
Dist. restrs. and SS energy: 6.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -514.372030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.372030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.796456 (E_RNA)
where:
Base-Base interactions energy: -360.080
where: short stacking energy: -145.449
Base-Backbone interact. energy: -0.398
local terms energy: -155.318209
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -34.022
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -43.054
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -463.839995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.839995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.403487 (E_RNA)
where:
Base-Base interactions energy: -338.853
where: short stacking energy: -130.428
Base-Backbone interact. energy: 7.380
local terms energy: -133.161307
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -31.220
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -428.571723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.066835 (E_RNA)
where:
Base-Base interactions energy: -301.961
where: short stacking energy: -124.282
Base-Backbone interact. energy: -1.607
local terms energy: -126.498931
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -27.946
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -25.171
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -409.527351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.527351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.909022 (E_RNA)
where:
Base-Base interactions energy: -288.268
where: short stacking energy: -126.866
Base-Backbone interact. energy: -1.202
local terms energy: -128.439912
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -32.129
Dist. restrs. and SS energy: 8.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -402.876760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.876760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.089995 (E_RNA)
where:
Base-Base interactions energy: -293.729
where: short stacking energy: -122.027
Base-Backbone interact. energy: 0.041
local terms energy: -112.401994
where:
bonds (distance) C4'-P energy: -18.161
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -14.230
tors. eta vs tors. theta energy: -28.990
Dist. restrs. and SS energy: 3.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -358.536336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.536336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.075687 (E_RNA)
where:
Base-Base interactions energy: -248.706
where: short stacking energy: -92.361
Base-Backbone interact. energy: 0.689
local terms energy: -111.059566
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -24.684
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -20.665
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -355.121978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.121978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.484801 (E_RNA)
where:
Base-Base interactions energy: -245.954
where: short stacking energy: -91.016
Base-Backbone interact. energy: -0.221
local terms energy: -113.481124
where:
bonds (distance) C4'-P energy: -19.725
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -25.085
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -332.223180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.223180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.961288 (E_RNA)
where:
Base-Base interactions energy: -233.656
where: short stacking energy: -79.937
Base-Backbone interact. energy: -1.305
local terms energy: -100.000340
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -17.363
flat angles C4'-P-C4' energy: -26.006
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -12.847
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -536.471743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.471743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.783808 (E_RNA)
where:
Base-Base interactions energy: -373.228
where: short stacking energy: -163.090
Base-Backbone interact. energy: -0.092
local terms energy: -164.463322
where:
bonds (distance) C4'-P energy: -32.589
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -460.008570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.008570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.254576 (E_RNA)
where:
Base-Base interactions energy: -324.373
where: short stacking energy: -126.764
Base-Backbone interact. energy: -0.090
local terms energy: -135.791584
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -29.495
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -439.993974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.993974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.585795 (E_RNA)
where:
Base-Base interactions energy: -308.887
where: short stacking energy: -124.474
Base-Backbone interact. energy: -1.347
local terms energy: -132.351309
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -27.621
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -28.691
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -421.000121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.000121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.539951 (E_RNA)
where:
Base-Base interactions energy: -291.656
where: short stacking energy: -126.054
Base-Backbone interact. energy: 0.843
local terms energy: -138.726910
where:
bonds (distance) C4'-P energy: -31.553
bonds (distance) P-C4' energy: -33.644
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -9.509
tors. eta vs tors. theta energy: -34.126
Dist. restrs. and SS energy: 8.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -400.426790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.426790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.495422 (E_RNA)
where:
Base-Base interactions energy: -280.371
where: short stacking energy: -107.543
Base-Backbone interact. energy: -0.773
local terms energy: -123.351607
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -17.773
tors. eta vs tors. theta energy: -25.817
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -356.156763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.901097 (E_RNA)
where:
Base-Base interactions energy: -249.256
where: short stacking energy: -93.488
Base-Backbone interact. energy: -0.445
local terms energy: -112.200807
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -15.103
Dist. restrs. and SS energy: 5.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -347.485569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.485569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.512228 (E_RNA)
where:
Base-Base interactions energy: -253.302
where: short stacking energy: -112.196
Base-Backbone interact. energy: 7.031
local terms energy: -106.240786
where:
bonds (distance) C4'-P energy: -20.215
bonds (distance) P-C4' energy: -21.898
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -22.354
Dist. restrs. and SS energy: 5.027 (S_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: 245
Temperature: 1.350000
Total energy: -336.876074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.876074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.168456 (E_RNA)
where:
Base-Base interactions energy: -237.303
where: short stacking energy: -81.470
Base-Backbone interact. energy: -1.109
local terms energy: -105.756831
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -25.078
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -14.881
Dist. restrs. and SS energy: 7.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -466.981660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.981660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.370532 (E_RNA)
where:
Base-Base interactions energy: -322.517
where: short stacking energy: -122.955
Base-Backbone interact. energy: 0.395
local terms energy: -145.248715
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -31.812
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -516.880191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.880191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.752195 (E_RNA)
where:
Base-Base interactions energy: -371.416
where: short stacking energy: -148.688
Base-Backbone interact. energy: -1.623
local terms energy: -145.713702
where:
bonds (distance) C4'-P energy: -22.032
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -44.244
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -436.247878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.247878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.754139 (E_RNA)
where:
Base-Base interactions energy: -304.298
where: short stacking energy: -129.797
Base-Backbone interact. energy: -0.856
local terms energy: -137.884323
where:
bonds (distance) C4'-P energy: -23.799
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 6.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -421.649373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.649373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.048296 (E_RNA)
where:
Base-Base interactions energy: -294.445
where: short stacking energy: -107.213
Base-Backbone interact. energy: -0.762
local terms energy: -130.841695
where:
bonds (distance) C4'-P energy: -20.371
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -30.437
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -409.920170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.920170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.745136 (E_RNA)
where:
Base-Base interactions energy: -292.933
where: short stacking energy: -122.576
Base-Backbone interact. energy: -0.115
local terms energy: -123.697139
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -21.545
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -30.894
Dist. restrs. and SS energy: 6.825 (S_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: 1.221429
Total energy: -370.212973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.212973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.233314 (E_RNA)
where:
Base-Base interactions energy: -252.416
where: short stacking energy: -95.733
Base-Backbone interact. energy: -0.304
local terms energy: -119.513316
where:
bonds (distance) C4'-P energy: -20.670
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -15.597
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -354.603630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.603630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.618145 (E_RNA)
where:
Base-Base interactions energy: -244.369
where: short stacking energy: -101.683
Base-Backbone interact. energy: -0.739
local terms energy: -113.994313
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -28.940
flat angles C4'-P-C4' energy: -20.129
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -23.097
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -349.404880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.404880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.243429 (E_RNA)
where:
Base-Base interactions energy: -253.900
where: short stacking energy: -87.979
Base-Backbone interact. energy: 0.763
local terms energy: -98.105970
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -20.645
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -20.663
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -472.237095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.237095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.375260 (E_RNA)
where:
Base-Base interactions energy: -337.025
where: short stacking energy: -127.456
Base-Backbone interact. energy: 0.308
local terms energy: -135.658627
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -19.463
tors. eta vs tors. theta energy: -32.389
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -522.521466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.521466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.477419 (E_RNA)
where:
Base-Base interactions energy: -368.088
where: short stacking energy: -157.815
Base-Backbone interact. energy: -0.006
local terms energy: -156.383502
where:
bonds (distance) C4'-P energy: -27.877
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -45.359
Dist. restrs. and SS energy: 1.956 (S_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: 247
Temperature: 1.028571
Total energy: -432.797549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.797549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.791389 (E_RNA)
where:
Base-Base interactions energy: -304.306
where: short stacking energy: -120.421
Base-Backbone interact. energy: -0.747
local terms energy: -133.739081
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -27.867
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -33.944
Dist. restrs. and SS energy: 5.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -429.910084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.910084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.123215 (E_RNA)
where:
Base-Base interactions energy: -305.384
where: short stacking energy: -112.048
Base-Backbone interact. energy: -0.690
local terms energy: -125.049361
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -23.946
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -27.235
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -403.892143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.892143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.880825 (E_RNA)
where:
Base-Base interactions energy: -285.378
where: short stacking energy: -118.689
Base-Backbone interact. energy: -0.541
local terms energy: -121.960960
where:
bonds (distance) C4'-P energy: -22.118
bonds (distance) P-C4' energy: -23.026
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -32.957
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -351.790892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.790892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.755653 (E_RNA)
where:
Base-Base interactions energy: -238.190
where: short stacking energy: -84.931
Base-Backbone interact. energy: -1.039
local terms energy: -116.526812
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -14.608
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -371.058214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.058214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.904793 (E_RNA)
where:
Base-Base interactions energy: -266.691
where: short stacking energy: -109.765
Base-Backbone interact. energy: 0.239
local terms energy: -108.607419
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -22.804
flat angles C4'-P-C4' energy: -20.070
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -26.242
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -332.214768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.214768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.037852 (E_RNA)
where:
Base-Base interactions energy: -235.233
where: short stacking energy: -83.730
Base-Backbone interact. energy: 1.361
local terms energy: -100.165209
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -20.942
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -14.676
tors. eta vs tors. theta energy: -18.327
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -532.453006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.453006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.760479 (E_RNA)
where:
Base-Base interactions energy: -382.097
where: short stacking energy: -164.398
Base-Backbone interact. energy: 0.320
local terms energy: -151.983638
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -450.287059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.287059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.793900 (E_RNA)
where:
Base-Base interactions energy: -323.664
where: short stacking energy: -124.619
Base-Backbone interact. energy: 3.732
local terms energy: -130.861787
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -21.334
tors. eta vs tors. theta energy: -29.747
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -441.065335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.065335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.614360 (E_RNA)
where:
Base-Base interactions energy: -304.683
where: short stacking energy: -114.833
Base-Backbone interact. energy: 0.107
local terms energy: -137.037795
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -29.450
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -407.821005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.821005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.330388 (E_RNA)
where:
Base-Base interactions energy: -297.368
where: short stacking energy: -125.813
Base-Backbone interact. energy: -0.421
local terms energy: -115.697906
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -21.854
flat angles P-C4'-P energy: -9.792
tors. eta vs tors. theta energy: -35.621
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -414.133625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.133625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.750411 (E_RNA)
where:
Base-Base interactions energy: -297.479
where: short stacking energy: -109.440
Base-Backbone interact. energy: -1.041
local terms energy: -117.230166
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -22.618
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -23.847
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -357.642685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.140321 (E_RNA)
where:
Base-Base interactions energy: -243.231
where: short stacking energy: -82.099
Base-Backbone interact. energy: -0.618
local terms energy: -116.291183
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -32.342
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -17.868
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -332.996190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.996190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.663557 (E_RNA)
where:
Base-Base interactions energy: -248.856
where: short stacking energy: -96.856
Base-Backbone interact. energy: -0.206
local terms energy: -90.601611
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -16.763
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -15.978
Dist. restrs. and SS energy: 6.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -372.132748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.132748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.675855 (E_RNA)
where:
Base-Base interactions energy: -258.790
where: short stacking energy: -105.397
Base-Backbone interact. energy: -0.320
local terms energy: -118.566498
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -18.631
flat angles C4'-P-C4' energy: -24.686
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -27.939
Dist. restrs. and SS energy: 5.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -530.787315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.787315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.362663 (E_RNA)
where:
Base-Base interactions energy: -371.876
where: short stacking energy: -164.403
Base-Backbone interact. energy: -0.520
local terms energy: -159.966596
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -47.720
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -460.975946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.975946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.215790 (E_RNA)
where:
Base-Base interactions energy: -343.418
where: short stacking energy: -130.861
Base-Backbone interact. energy: -0.208
local terms energy: -117.797113
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -21.515
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -23.718
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -439.913724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.913724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.850353 (E_RNA)
where:
Base-Base interactions energy: -310.448
where: short stacking energy: -123.106
Base-Backbone interact. energy: -1.124
local terms energy: -129.277886
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -29.073
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -434.089799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.519792 (E_RNA)
where:
Base-Base interactions energy: -306.967
where: short stacking energy: -131.442
Base-Backbone interact. energy: -0.330
local terms energy: -128.222931
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -29.860
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -426.186816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.186816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.417712 (E_RNA)
where:
Base-Base interactions energy: -289.610
where: short stacking energy: -124.440
Base-Backbone interact. energy: 0.971
local terms energy: -142.779133
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -31.039
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -37.920
Dist. restrs. and SS energy: 5.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -364.960297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.960297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.587049 (E_RNA)
where:
Base-Base interactions energy: -259.608
where: short stacking energy: -108.454
Base-Backbone interact. energy: 1.389
local terms energy: -113.368809
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -22.108
flat angles P-C4'-P energy: -13.958
tors. eta vs tors. theta energy: -22.414
Dist. restrs. and SS energy: 6.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -343.584837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.584837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.899222 (E_RNA)
where:
Base-Base interactions energy: -252.133
where: short stacking energy: -96.366
Base-Backbone interact. energy: 7.465
local terms energy: -103.231282
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -23.052
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -15.891
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -346.267911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.267911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.155600 (E_RNA)
where:
Base-Base interactions energy: -249.250
where: short stacking energy: -88.568
Base-Backbone interact. energy: 0.601
local terms energy: -99.807356
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -19.662
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -18.798
Dist. restrs. and SS energy: 1.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -552.526728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.526728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.483809 (E_RNA)
where:
Base-Base interactions energy: -379.081
where: short stacking energy: -165.366
Base-Backbone interact. energy: -0.787
local terms energy: -173.616267
where:
bonds (distance) C4'-P energy: -33.797
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -26.081
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -477.010270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.010270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.317902 (E_RNA)
where:
Base-Base interactions energy: -335.857
where: short stacking energy: -131.071
Base-Backbone interact. energy: -0.313
local terms energy: -141.247809
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -36.564
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -19.668
tors. eta vs tors. theta energy: -31.338
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -445.583363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.583363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.515551 (E_RNA)
where:
Base-Base interactions energy: -307.788
where: short stacking energy: -117.651
Base-Backbone interact. energy: 0.086
local terms energy: -138.813500
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -33.089
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -28.907
Dist. restrs. and SS energy: 0.932 (S_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: 250
Temperature: 1.092857
Total energy: -449.263231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.263231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.150543 (E_RNA)
where:
Base-Base interactions energy: -308.165
where: short stacking energy: -118.416
Base-Backbone interact. energy: -0.420
local terms energy: -141.565519
where:
bonds (distance) C4'-P energy: -28.822
bonds (distance) P-C4' energy: -31.788
flat angles C4'-P-C4' energy: -27.474
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -31.954
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -434.278562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.278562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.702413 (E_RNA)
where:
Base-Base interactions energy: -301.110
where: short stacking energy: -126.506
Base-Backbone interact. energy: -0.109
local terms energy: -137.482826
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -29.945
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -34.256
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -357.324114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.324114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.374075 (E_RNA)
where:
Base-Base interactions energy: -259.713
where: short stacking energy: -106.113
Base-Backbone interact. energy: -0.024
local terms energy: -104.637152
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -27.403
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -23.271
Dist. restrs. and SS energy: 7.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -362.304665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.304665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.884917 (E_RNA)
where:
Base-Base interactions energy: -255.645
where: short stacking energy: -103.621
Base-Backbone interact. energy: 2.530
local terms energy: -113.770095
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -23.124
Dist. restrs. and SS energy: 4.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -314.705921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.705921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.020630 (E_RNA)
where:
Base-Base interactions energy: -224.193
where: short stacking energy: -90.036
Base-Backbone interact. energy: -0.376
local terms energy: -95.451997
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -19.684
flat angles C4'-P-C4' energy: -18.541
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -18.924
Dist. restrs. and SS energy: 5.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -534.290606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.290606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.359349 (E_RNA)
where:
Base-Base interactions energy: -371.045
where: short stacking energy: -155.291
Base-Backbone interact. energy: -0.008
local terms energy: -164.306812
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -47.981
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -465.098094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.098094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.705178 (E_RNA)
where:
Base-Base interactions energy: -327.704
where: short stacking energy: -129.991
Base-Backbone interact. energy: -0.417
local terms energy: -137.584782
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -30.686
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -447.774561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.774561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.150582 (E_RNA)
where:
Base-Base interactions energy: -317.763
where: short stacking energy: -123.833
Base-Backbone interact. energy: -0.677
local terms energy: -133.710106
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -33.468
Dist. restrs. and SS energy: 4.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -427.580993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.580993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.396040 (E_RNA)
where:
Base-Base interactions energy: -312.378
where: short stacking energy: -125.948
Base-Backbone interact. energy: 0.565
local terms energy: -116.583219
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -9.186
tors. eta vs tors. theta energy: -30.996
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -410.937454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.937454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.933343 (E_RNA)
where:
Base-Base interactions energy: -290.141
where: short stacking energy: -122.010
Base-Backbone interact. energy: -0.248
local terms energy: -124.544389
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -24.667
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -32.825
Dist. restrs. and SS energy: 3.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -379.720040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.720040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.686984 (E_RNA)
where:
Base-Base interactions energy: -271.437
where: short stacking energy: -104.167
Base-Backbone interact. energy: 1.554
local terms energy: -111.803844
where:
bonds (distance) C4'-P energy: -24.614
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -21.300
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -18.637
Dist. restrs. and SS energy: 1.967 (S_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: 251
Temperature: 1.285714
Total energy: -356.734831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.734831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.317293 (E_RNA)
where:
Base-Base interactions energy: -244.469
where: short stacking energy: -105.053
Base-Backbone interact. energy: -0.514
local terms energy: -117.333628
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -23.409
flat angles P-C4'-P energy: -17.606
tors. eta vs tors. theta energy: -22.971
Dist. restrs. and SS energy: 5.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -337.280485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.280485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.001157 (E_RNA)
where:
Base-Base interactions energy: -238.397
where: short stacking energy: -95.114
Base-Backbone interact. energy: 2.077
local terms energy: -104.680497
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -19.491
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -14.855
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -546.465314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.465314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.774888 (E_RNA)
where:
Base-Base interactions energy: -372.930
where: short stacking energy: -161.353
Base-Backbone interact. energy: -0.391
local terms energy: -174.453951
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -28.164
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -472.392397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.392397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.494362 (E_RNA)
where:
Base-Base interactions energy: -332.461
where: short stacking energy: -139.597
Base-Backbone interact. energy: 0.496
local terms energy: -140.528867
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -34.595
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -31.249
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -463.089944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.089944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.056455 (E_RNA)
where:
Base-Base interactions energy: -340.989
where: short stacking energy: -128.998
Base-Backbone interact. energy: -0.310
local terms energy: -122.757416
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -27.233
flat angles P-C4'-P energy: -6.268
tors. eta vs tors. theta energy: -34.335
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -445.551009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.551009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.458900 (E_RNA)
where:
Base-Base interactions energy: -317.791
where: short stacking energy: -120.778
Base-Backbone interact. energy: -0.249
local terms energy: -128.418687
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -22.947
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -25.437
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -389.473831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.473831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.366396 (E_RNA)
where:
Base-Base interactions energy: -272.301
where: short stacking energy: -117.584
Base-Backbone interact. energy: -0.161
local terms energy: -119.903988
where:
bonds (distance) C4'-P energy: -19.099
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -27.990
Dist. restrs. and SS energy: 2.893 (S_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: 252
Temperature: 1.221429
Total energy: -368.298294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.733814 (E_RNA)
where:
Base-Base interactions energy: -253.080
where: short stacking energy: -118.781
Base-Backbone interact. energy: 2.820
local terms energy: -125.474395
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -22.377
Dist. restrs. and SS energy: 7.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -332.256216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.541141 (E_RNA)
where:
Base-Base interactions energy: -249.483
where: short stacking energy: -93.931
Base-Backbone interact. energy: -1.466
local terms energy: -87.592709
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -24.519
flat angles C4'-P-C4' energy: -18.658
flat angles P-C4'-P energy: -6.389
tors. eta vs tors. theta energy: -20.053
Dist. restrs. and SS energy: 6.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -339.309981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.309981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.593738 (E_RNA)
where:
Base-Base interactions energy: -232.544
where: short stacking energy: -75.521
Base-Backbone interact. energy: 2.056
local terms energy: -114.105822
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -15.384
Dist. restrs. and SS energy: 5.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -554.293336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.987230 (E_RNA)
where:
Base-Base interactions energy: -387.271
where: short stacking energy: -160.826
Base-Backbone interact. energy: -0.482
local terms energy: -168.234033
where:
bonds (distance) C4'-P energy: -33.569
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -35.266
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -46.859
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -477.257698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.599977 (E_RNA)
where:
Base-Base interactions energy: -344.850
where: short stacking energy: -127.089
Base-Backbone interact. energy: -0.333
local terms energy: -132.619459
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -34.316
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -451.107345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.107345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.321548 (E_RNA)
where:
Base-Base interactions energy: -331.083
where: short stacking energy: -130.503
Base-Backbone interact. energy: 0.232
local terms energy: -122.623691
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -24.776
flat angles C4'-P-C4' energy: -26.352
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: -27.339
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -428.064230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.064230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.340662 (E_RNA)
where:
Base-Base interactions energy: -293.845
where: short stacking energy: -105.203
Base-Backbone interact. energy: 0.316
local terms energy: -134.812119
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -24.408
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -31.517
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -403.718480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.718480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.019300 (E_RNA)
where:
Base-Base interactions energy: -273.669
where: short stacking energy: -119.231
Base-Backbone interact. energy: -0.026
local terms energy: -134.323935
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -17.405
tors. eta vs tors. theta energy: -36.213
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -361.556122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.556122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.059496 (E_RNA)
where:
Base-Base interactions energy: -247.499
where: short stacking energy: -111.328
Base-Backbone interact. energy: 0.680
local terms energy: -122.240458
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -31.107
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -26.270
Dist. restrs. and SS energy: 7.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -332.994177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.994177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.654403 (E_RNA)
where:
Base-Base interactions energy: -241.194
where: short stacking energy: -94.988
Base-Backbone interact. energy: -0.665
local terms energy: -101.795963
where:
bonds (distance) C4'-P energy: -20.463
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -24.116
flat angles P-C4'-P energy: -10.986
tors. eta vs tors. theta energy: -18.412
Dist. restrs. and SS energy: 10.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -330.280900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.280900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.792063 (E_RNA)
where:
Base-Base interactions energy: -244.152
where: short stacking energy: -92.756
Base-Backbone interact. energy: -1.651
local terms energy: -88.989284
where:
bonds (distance) C4'-P energy: -20.409
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -21.187
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -15.852
Dist. restrs. and SS energy: 4.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -539.817041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.817041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.638031 (E_RNA)
where:
Base-Base interactions energy: -379.164
where: short stacking energy: -165.064
Base-Backbone interact. energy: -0.002
local terms energy: -162.472685
where:
bonds (distance) C4'-P energy: -32.341
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -48.150
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -482.095181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.095181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.313481 (E_RNA)
where:
Base-Base interactions energy: -336.534
where: short stacking energy: -132.329
Base-Backbone interact. energy: -0.499
local terms energy: -146.119813
where:
bonds (distance) C4'-P energy: -28.854
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -35.542
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -450.944970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.944970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.997912 (E_RNA)
where:
Base-Base interactions energy: -331.278
where: short stacking energy: -128.016
Base-Backbone interact. energy: 1.876
local terms energy: -122.596136
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -7.117
tors. eta vs tors. theta energy: -32.661
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -404.911465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.911465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.148683 (E_RNA)
where:
Base-Base interactions energy: -287.635
where: short stacking energy: -110.063
Base-Backbone interact. energy: -0.741
local terms energy: -117.772949
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -24.625
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -368.590826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.590826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.807266 (E_RNA)
where:
Base-Base interactions energy: -264.789
where: short stacking energy: -107.853
Base-Backbone interact. energy: 1.204
local terms energy: -111.222497
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -16.859
Dist. restrs. and SS energy: 6.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -380.913207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.913207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.800444 (E_RNA)
where:
Base-Base interactions energy: -257.506
where: short stacking energy: -115.148
Base-Backbone interact. energy: 0.343
local terms energy: -126.636682
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -28.821
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -35.933
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -372.309156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.309156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.390288 (E_RNA)
where:
Base-Base interactions energy: -274.382
where: short stacking energy: -113.636
Base-Backbone interact. energy: 8.464
local terms energy: -113.472124
where:
bonds (distance) C4'-P energy: -21.033
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -23.583
flat angles P-C4'-P energy: -15.221
tors. eta vs tors. theta energy: -24.950
Dist. restrs. and SS energy: 7.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -313.971566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.971566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.472559 (E_RNA)
where:
Base-Base interactions energy: -227.599
where: short stacking energy: -91.960
Base-Backbone interact. energy: -0.234
local terms energy: -91.768057
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -20.030
flat angles P-C4'-P energy: -10.000
tors. eta vs tors. theta energy: -17.632
Dist. restrs. and SS energy: 5.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -528.385192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.385192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.758498 (E_RNA)
where:
Base-Base interactions energy: -378.550
where: short stacking energy: -155.525
Base-Backbone interact. energy: -0.062
local terms energy: -152.146275
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -48.483
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -486.892329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.892329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.327638 (E_RNA)
where:
Base-Base interactions energy: -350.498
where: short stacking energy: -142.149
Base-Backbone interact. energy: 0.542
local terms energy: -140.388885
where:
bonds (distance) C4'-P energy: -32.950
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -33.219
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -467.936135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.936135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.288811 (E_RNA)
where:
Base-Base interactions energy: -349.904
where: short stacking energy: -133.556
Base-Backbone interact. energy: -0.266
local terms energy: -118.118792
where:
bonds (distance) C4'-P energy: -22.274
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -31.434
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -426.104752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.104752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.475991 (E_RNA)
where:
Base-Base interactions energy: -296.252
where: short stacking energy: -118.773
Base-Backbone interact. energy: -0.599
local terms energy: -133.624242
where:
bonds (distance) C4'-P energy: -30.639
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -26.563
Dist. restrs. and SS energy: 4.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -389.252139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.252139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.723352 (E_RNA)
where:
Base-Base interactions energy: -276.033
where: short stacking energy: -113.216
Base-Backbone interact. energy: 3.798
local terms energy: -120.487624
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -34.923
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -17.800
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -363.460012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.460012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.155497 (E_RNA)
where:
Base-Base interactions energy: -245.973
where: short stacking energy: -100.487
Base-Backbone interact. energy: -0.742
local terms energy: -121.440759
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -22.063
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -404.413809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.413809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.984255 (E_RNA)
where:
Base-Base interactions energy: -278.445
where: short stacking energy: -115.203
Base-Backbone interact. energy: -0.309
local terms energy: -126.229791
where:
bonds (distance) C4'-P energy: -15.926
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -31.015
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -32.898
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -333.346377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.346377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.949084 (E_RNA)
where:
Base-Base interactions energy: -244.005
where: short stacking energy: -90.869
Base-Backbone interact. energy: -1.175
local terms energy: -93.769141
where:
bonds (distance) C4'-P energy: -20.620
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -24.565
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -11.274
Dist. restrs. and SS energy: 5.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -492.867742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.867742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.348373 (E_RNA)
where:
Base-Base interactions energy: -353.951
where: short stacking energy: -138.849
Base-Backbone interact. energy: 0.482
local terms energy: -141.796169
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -37.258
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -522.860219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.860219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.706416 (E_RNA)
where:
Base-Base interactions energy: -367.866
where: short stacking energy: -159.860
Base-Backbone interact. energy: -0.086
local terms energy: -156.947698
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -45.322
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -461.528359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.528359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.218691 (E_RNA)
where:
Base-Base interactions energy: -337.498
where: short stacking energy: -135.288
Base-Backbone interact. energy: -0.150
local terms energy: -124.569964
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -23.961
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: -33.178
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -426.874214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.874214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.297737 (E_RNA)
where:
Base-Base interactions energy: -294.596
where: short stacking energy: -121.671
Base-Backbone interact. energy: -0.841
local terms energy: -132.860157
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -25.637
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -396.703494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.703494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.292523 (E_RNA)
where:
Base-Base interactions energy: -283.986
where: short stacking energy: -116.836
Base-Backbone interact. energy: -0.849
local terms energy: -118.457258
where:
bonds (distance) C4'-P energy: -19.749
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -32.204
Dist. restrs. and SS energy: 6.589 (S_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: 256
Temperature: 1.221429
Total energy: -362.991781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.991781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.441945 (E_RNA)
where:
Base-Base interactions energy: -262.916
where: short stacking energy: -104.027
Base-Backbone interact. energy: 0.883
local terms energy: -106.409491
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -20.435
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -20.753
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -346.328255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.328255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.208920 (E_RNA)
where:
Base-Base interactions energy: -244.325
where: short stacking energy: -97.395
Base-Backbone interact. energy: -0.178
local terms energy: -112.705952
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -16.174
Dist. restrs. and SS energy: 10.881 (S_DIST_RNA)
chem. 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: 1.350000
Total energy: -419.467582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.467582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.220549 (E_RNA)
where:
Base-Base interactions energy: -290.683
where: short stacking energy: -120.534
Base-Backbone interact. energy: -0.104
local terms energy: -129.433312
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -16.076
tors. eta vs tors. theta energy: -38.243
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -488.091861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.091861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.256426 (E_RNA)
where:
Base-Base interactions energy: -338.775
where: short stacking energy: -128.183
Base-Backbone interact. energy: -1.009
local terms energy: -149.032896
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -23.648
tors. eta vs tors. theta energy: -33.096
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -529.503813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.503813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.828939 (E_RNA)
where:
Base-Base interactions energy: -373.347
where: short stacking energy: -151.972
Base-Backbone interact. energy: -0.005
local terms energy: -157.477587
where:
bonds (distance) C4'-P energy: -25.835
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -46.901
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -450.791276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.791276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.550370 (E_RNA)
where:
Base-Base interactions energy: -324.773
where: short stacking energy: -126.252
Base-Backbone interact. energy: -0.139
local terms energy: -126.637508
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -26.061
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -416.015930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.809299 (E_RNA)
where:
Base-Base interactions energy: -295.963
where: short stacking energy: -112.958
Base-Backbone interact. energy: -0.819
local terms energy: -121.026774
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -23.053
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -27.137
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -408.848555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.848555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.178202 (E_RNA)
where:
Base-Base interactions energy: -282.223
where: short stacking energy: -111.355
Base-Backbone interact. energy: -0.139
local terms energy: -127.815933
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -22.677
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -372.816016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.816016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.578566 (E_RNA)
where:
Base-Base interactions energy: -263.179
where: short stacking energy: -96.468
Base-Backbone interact. energy: 3.853
local terms energy: -118.252344
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -19.511
tors. eta vs tors. theta energy: -22.563
Dist. restrs. and SS energy: 4.763 (S_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: 257
Temperature: 1.285714
Total energy: -353.615725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.501312 (E_RNA)
where:
Base-Base interactions energy: -255.023
where: short stacking energy: -96.852
Base-Backbone interact. energy: 1.758
local terms energy: -102.237185
where:
bonds (distance) C4'-P energy: -22.205
bonds (distance) P-C4' energy: -23.299
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -14.048
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -399.364692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.364692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.947246 (E_RNA)
where:
Base-Base interactions energy: -269.233
where: short stacking energy: -107.619
Base-Backbone interact. energy: 1.939
local terms energy: -132.653010
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -23.967
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -32.249
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -548.863715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.863715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.858202 (E_RNA)
where:
Base-Base interactions energy: -385.451
where: short stacking energy: -156.539
Base-Backbone interact. energy: -0.002
local terms energy: -164.405345
where:
bonds (distance) C4'-P energy: -21.526
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -35.293
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -50.190
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -507.648540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.648540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.850599 (E_RNA)
where:
Base-Base interactions energy: -372.192
where: short stacking energy: -144.668
Base-Backbone interact. energy: 0.274
local terms energy: -136.189195
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -31.350
flat angles C4'-P-C4' energy: -29.240
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -35.120
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -465.151892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.151892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.431923 (E_RNA)
where:
Base-Base interactions energy: -348.587
where: short stacking energy: -130.705
Base-Backbone interact. energy: -0.245
local terms energy: -116.801052
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -8.619
tors. eta vs tors. theta energy: -27.728
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -437.072293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.072293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.177830 (E_RNA)
where:
Base-Base interactions energy: -313.694
where: short stacking energy: -113.990
Base-Backbone interact. energy: -0.601
local terms energy: -122.882734
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -22.301
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -30.034
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -398.989199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.989199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.788628 (E_RNA)
where:
Base-Base interactions energy: -284.513
where: short stacking energy: -114.644
Base-Backbone interact. energy: 1.495
local terms energy: -117.771084
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -22.773
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -23.763
Dist. restrs. and SS energy: 1.799 (S_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: 258
Temperature: 1.221429
Total energy: -396.318161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.318161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.036872 (E_RNA)
where:
Base-Base interactions energy: -292.620
where: short stacking energy: -111.481
Base-Backbone interact. energy: -0.114
local terms energy: -105.302954
where:
bonds (distance) C4'-P energy: -13.202
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -24.067
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -26.290
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -400.792624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.792624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.310637 (E_RNA)
where:
Base-Base interactions energy: -280.743
where: short stacking energy: -112.175
Base-Backbone interact. energy: 0.991
local terms energy: -121.558558
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -32.927
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -26.510
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -330.744610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.744610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.480075 (E_RNA)
where:
Base-Base interactions energy: -254.512
where: short stacking energy: -95.498
Base-Backbone interact. energy: -0.346
local terms energy: -80.622653
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -10.556
flat angles P-C4'-P energy: -10.015
tors. eta vs tors. theta energy: -18.384
Dist. restrs. and SS energy: 4.735 (S_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: -533.758101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.758101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.026096 (E_RNA)
where:
Base-Base interactions energy: -382.982
where: short stacking energy: -161.528
Base-Backbone interact. energy: 1.119
local terms energy: -153.163602
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -32.092
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -47.410
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -489.701495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.701495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.123816 (E_RNA)
where:
Base-Base interactions energy: -341.514
where: short stacking energy: -129.284
Base-Backbone interact. energy: 0.096
local terms energy: -148.798745
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -34.234
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -31.429
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -440.314052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.314052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.815170 (E_RNA)
where:
Base-Base interactions energy: -327.708
where: short stacking energy: -122.412
Base-Backbone interact. energy: -0.293
local terms energy: -112.813699
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -21.539
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -26.399
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -428.009676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.009676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.373412 (E_RNA)
where:
Base-Base interactions energy: -300.521
where: short stacking energy: -115.661
Base-Backbone interact. energy: -0.870
local terms energy: -127.983083
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -22.802
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -28.272
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -374.988654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.988654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.380624 (E_RNA)
where:
Base-Base interactions energy: -258.368
where: short stacking energy: -99.183
Base-Backbone interact. energy: -0.065
local terms energy: -118.947775
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -25.388
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -23.540
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -392.186322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.186322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.370940 (E_RNA)
where:
Base-Base interactions energy: -289.845
where: short stacking energy: -110.152
Base-Backbone interact. energy: 1.454
local terms energy: -106.980416
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -19.001
flat angles C4'-P-C4' energy: -17.939
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -25.962
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -361.672022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.672022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.108022 (E_RNA)
where:
Base-Base interactions energy: -262.696
where: short stacking energy: -113.712
Base-Backbone interact. energy: 0.786
local terms energy: -102.197862
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -22.263
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -22.412
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -330.270892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.270892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.293500 (E_RNA)
where:
Base-Base interactions energy: -224.155
where: short stacking energy: -81.303
Base-Backbone interact. energy: 0.663
local terms energy: -108.801682
where:
bonds (distance) C4'-P energy: -19.378
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -21.238
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -20.431
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -533.466669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.466669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.229446 (E_RNA)
where:
Base-Base interactions energy: -380.309
where: short stacking energy: -163.536
Base-Backbone interact. energy: -0.015
local terms energy: -154.905869
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -492.337230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.337230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.794240 (E_RNA)
where:
Base-Base interactions energy: -348.131
where: short stacking energy: -138.936
Base-Backbone interact. energy: -0.220
local terms energy: -145.167548
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -35.914
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -464.669191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.669191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.063864 (E_RNA)
where:
Base-Base interactions energy: -324.604
where: short stacking energy: -120.721
Base-Backbone interact. energy: -0.975
local terms energy: -139.484688
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -28.351
tors. eta vs tors. theta energy: -28.518
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -417.124963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.124963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.801553 (E_RNA)
where:
Base-Base interactions energy: -294.485
where: short stacking energy: -113.172
Base-Backbone interact. energy: -1.069
local terms energy: -122.247533
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -22.812
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -13.654
tors. eta vs tors. theta energy: -29.926
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -397.971440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.971440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.715509 (E_RNA)
where:
Base-Base interactions energy: -280.108
where: short stacking energy: -109.346
Base-Backbone interact. energy: 0.657
local terms energy: -119.264412
where:
bonds (distance) C4'-P energy: -24.241
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -26.470
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -26.161
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -363.735981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.154996 (E_RNA)
where:
Base-Base interactions energy: -257.954
where: short stacking energy: -92.688
Base-Backbone interact. energy: 0.969
local terms energy: -109.169477
where:
bonds (distance) C4'-P energy: -20.512
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -21.558
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -364.321185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.321185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.702455 (E_RNA)
where:
Base-Base interactions energy: -254.366
where: short stacking energy: -101.775
Base-Backbone interact. energy: -0.532
local terms energy: -111.804467
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -19.003
flat angles C4'-P-C4' energy: -25.470
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -26.138
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -338.225673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.225673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.480346 (E_RNA)
where:
Base-Base interactions energy: -233.526
where: short stacking energy: -89.615
Base-Backbone interact. energy: -0.157
local terms energy: -109.797711
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -33.783
flat angles C4'-P-C4' energy: -21.516
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -24.611
Dist. restrs. and SS energy: 5.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -532.767494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.767494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.342980 (E_RNA)
where:
Base-Base interactions energy: -378.065
where: short stacking energy: -161.923
Base-Backbone interact. energy: -0.010
local terms energy: -156.267460
where:
bonds (distance) C4'-P energy: -29.783
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -486.565645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.565645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.695476 (E_RNA)
where:
Base-Base interactions energy: -351.615
where: short stacking energy: -145.659
Base-Backbone interact. energy: -0.744
local terms energy: -134.335692
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -25.679
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -32.711
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -450.855347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.855347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.336878 (E_RNA)
where:
Base-Base interactions energy: -329.663
where: short stacking energy: -122.798
Base-Backbone interact. energy: 1.518
local terms energy: -123.213209
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -22.599
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -29.435
Dist. restrs. and SS energy: 0.482 (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: 8
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -429.266891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.266891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.880152 (E_RNA)
where:
Base-Base interactions energy: -300.620
where: short stacking energy: -117.384
Base-Backbone interact. energy: -0.442
local terms energy: -129.817640
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -29.099
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -406.077359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.077359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.316033 (E_RNA)
where:
Base-Base interactions energy: -283.362
where: short stacking energy: -113.206
Base-Backbone interact. energy: 1.228
local terms energy: -126.182535
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -24.033
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -30.038
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -373.559607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.559607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.758488 (E_RNA)
where:
Base-Base interactions energy: -253.861
where: short stacking energy: -99.291
Base-Backbone interact. energy: -0.514
local terms energy: -124.383531
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -23.939
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -27.185
Dist. restrs. and SS energy: 5.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -347.356437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.784443 (E_RNA)
where:
Base-Base interactions energy: -238.794
where: short stacking energy: -98.572
Base-Backbone interact. energy: 1.158
local terms energy: -118.148796
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -21.151
Dist. restrs. and SS energy: 8.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -331.449114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.449114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.981919 (E_RNA)
where:
Base-Base interactions energy: -233.942
where: short stacking energy: -98.083
Base-Backbone interact. energy: 1.788
local terms energy: -104.827655
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -23.166
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -22.278
Dist. restrs. and SS energy: 5.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -532.163725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.163725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.874381 (E_RNA)
where:
Base-Base interactions energy: -376.417
where: short stacking energy: -163.389
Base-Backbone interact. energy: -0.003
local terms energy: -157.454510
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -43.632
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -481.720274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.720274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.844289 (E_RNA)
where:
Base-Base interactions energy: -349.522
where: short stacking energy: -134.223
Base-Backbone interact. energy: 1.160
local terms energy: -133.482600
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -32.243
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -436.435580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.435580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.752835 (E_RNA)
where:
Base-Base interactions energy: -305.924
where: short stacking energy: -122.616
Base-Backbone interact. energy: 0.270
local terms energy: -133.099100
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -31.570
flat angles C4'-P-C4' energy: -24.257
flat angles P-C4'-P energy: -18.747
tors. eta vs tors. theta energy: -28.993
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -456.027636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.027636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.478785 (E_RNA)
where:
Base-Base interactions energy: -335.339
where: short stacking energy: -125.010
Base-Backbone interact. energy: 0.758
local terms energy: -121.898553
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -30.526
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -377.856108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.856108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.116442 (E_RNA)
where:
Base-Base interactions energy: -259.490
where: short stacking energy: -100.481
Base-Backbone interact. energy: 0.661
local terms energy: -121.287517
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -21.096
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -406.864520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.864520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.200068 (E_RNA)
where:
Base-Base interactions energy: -283.153
where: short stacking energy: -115.031
Base-Backbone interact. energy: -0.589
local terms energy: -125.458321
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -21.388
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -28.540
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -341.504482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.504482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.829651 (E_RNA)
where:
Base-Base interactions energy: -250.099
where: short stacking energy: -96.300
Base-Backbone interact. energy: -0.178
local terms energy: -97.552089
where:
bonds (distance) C4'-P energy: -19.171
bonds (distance) P-C4' energy: -22.870
flat angles C4'-P-C4' energy: -20.686
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -18.373
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -348.731835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.731835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.298589 (E_RNA)
where:
Base-Base interactions energy: -247.840
where: short stacking energy: -96.704
Base-Backbone interact. energy: 1.017
local terms energy: -103.474908
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -19.759
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -23.632
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -541.012756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.012756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.152443 (E_RNA)
where:
Base-Base interactions energy: -380.292
where: short stacking energy: -167.844
Base-Backbone interact. energy: -0.699
local terms energy: -163.161297
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -480.083374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.083374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.744647 (E_RNA)
where:
Base-Base interactions energy: -342.170
where: short stacking energy: -134.674
Base-Backbone interact. energy: 5.109
local terms energy: -143.683374
where:
bonds (distance) C4'-P energy: -32.458
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -28.125
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -29.704
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -426.672650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.672650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.911664 (E_RNA)
where:
Base-Base interactions energy: -299.713
where: short stacking energy: -127.068
Base-Backbone interact. energy: 0.407
local terms energy: -129.605636
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -20.132
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -31.065
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -440.703835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.703835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.992957 (E_RNA)
where:
Base-Base interactions energy: -330.539
where: short stacking energy: -121.238
Base-Backbone interact. energy: -0.598
local terms energy: -109.856034
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -20.591
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -27.391
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -389.880674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.880674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.913148 (E_RNA)
where:
Base-Base interactions energy: -264.497
where: short stacking energy: -114.706
Base-Backbone interact. energy: -0.976
local terms energy: -129.440342
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -27.550
Dist. restrs. and SS energy: 5.032 (S_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: 263
Temperature: 1.221429
Total energy: -408.850715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.901464 (E_RNA)
where:
Base-Base interactions energy: -295.080
where: short stacking energy: -127.443
Base-Backbone interact. energy: -0.028
local terms energy: -114.793127
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -6.722
tors. eta vs tors. theta energy: -32.204
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -340.568353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.568353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.319615 (E_RNA)
where:
Base-Base interactions energy: -245.670
where: short stacking energy: -92.680
Base-Backbone interact. energy: -0.137
local terms energy: -99.282170
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -16.277
flat angles C4'-P-C4' energy: -24.203
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -20.051
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -372.374976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.374976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.044826 (E_RNA)
where:
Base-Base interactions energy: -257.653
where: short stacking energy: -92.585
Base-Backbone interact. energy: 0.451
local terms energy: -116.842972
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -27.154
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -537.341049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.341049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.343629 (E_RNA)
where:
Base-Base interactions energy: -375.107
where: short stacking energy: -168.937
Base-Backbone interact. energy: -0.003
local terms energy: -164.233388
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -50.338
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -493.771223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.771223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.980087 (E_RNA)
where:
Base-Base interactions energy: -350.639
where: short stacking energy: -131.535
Base-Backbone interact. energy: 0.328
local terms energy: -144.973734
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -32.900
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -448.676960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.676960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.320744 (E_RNA)
where:
Base-Base interactions energy: -332.076
where: short stacking energy: -123.361
Base-Backbone interact. energy: 0.168
local terms energy: -117.412702
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -26.132
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -26.454
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -431.524124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.524124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.732590 (E_RNA)
where:
Base-Base interactions energy: -306.035
where: short stacking energy: -119.729
Base-Backbone interact. energy: -1.153
local terms energy: -126.544920
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -21.966
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -13.244
tors. eta vs tors. theta energy: -34.623
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -398.644521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.644521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.753045 (E_RNA)
where:
Base-Base interactions energy: -278.136
where: short stacking energy: -111.192
Base-Backbone interact. energy: 0.956
local terms energy: -123.573281
where:
bonds (distance) C4'-P energy: -25.513
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -16.156
tors. eta vs tors. theta energy: -26.679
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -379.301652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.301652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.776561 (E_RNA)
where:
Base-Base interactions energy: -263.115
where: short stacking energy: -108.615
Base-Backbone interact. energy: -1.305
local terms energy: -116.356990
where:
bonds (distance) C4'-P energy: -20.889
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -26.294
flat angles P-C4'-P energy: -14.285
tors. eta vs tors. theta energy: -27.447
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -381.857429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.857429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.283878 (E_RNA)
where:
Base-Base interactions energy: -269.312
where: short stacking energy: -103.000
Base-Backbone interact. energy: 0.215
local terms energy: -114.543138
where:
bonds (distance) C4'-P energy: -18.218
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -27.474
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -348.412123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.412123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.547516 (E_RNA)
where:
Base-Base interactions energy: -239.036
where: short stacking energy: -85.913
Base-Backbone interact. energy: -0.302
local terms energy: -111.209256
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -21.772
flat angles P-C4'-P energy: -11.696
tors. eta vs tors. theta energy: -20.297
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -535.256495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.256495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.341780 (E_RNA)
where:
Base-Base interactions energy: -374.844
where: short stacking energy: -152.613
Base-Backbone interact. energy: -0.282
local terms energy: -162.215513
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -46.640
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -471.738316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.738316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.894039 (E_RNA)
where:
Base-Base interactions energy: -340.987
where: short stacking energy: -130.803
Base-Backbone interact. energy: -0.248
local terms energy: -133.548688
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -21.310
flat angles C4'-P-C4' energy: -30.337
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -32.739
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -432.089146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.089146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.849487 (E_RNA)
where:
Base-Base interactions energy: -314.064
where: short stacking energy: -133.532
Base-Backbone interact. energy: -0.715
local terms energy: -119.070612
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -29.742
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -417.383194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.383194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.242913 (E_RNA)
where:
Base-Base interactions energy: -280.761
where: short stacking energy: -107.643
Base-Backbone interact. energy: -0.434
local terms energy: -137.048473
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -24.000
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -402.230348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.230348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.767815 (E_RNA)
where:
Base-Base interactions energy: -280.805
where: short stacking energy: -114.622
Base-Backbone interact. energy: 1.624
local terms energy: -124.586970
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -24.925
flat angles P-C4'-P energy: -11.826
tors. eta vs tors. theta energy: -33.887
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -391.496059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.496059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.758937 (E_RNA)
where:
Base-Base interactions energy: -281.786
where: short stacking energy: -109.415
Base-Backbone interact. energy: -0.901
local terms energy: -116.561050
where:
bonds (distance) C4'-P energy: -26.419
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -22.079
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -25.631
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.489 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -367.192501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.192501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.604033 (E_RNA)
where:
Base-Base interactions energy: -264.646
where: short stacking energy: -98.939
Base-Backbone interact. energy: -1.349
local terms energy: -103.609319
where:
bonds (distance) C4'-P energy: -25.215
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -20.356
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -23.232
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -337.470761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.470761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.101199 (E_RNA)
where:
Base-Base interactions energy: -233.540
where: short stacking energy: -84.156
Base-Backbone interact. energy: -1.285
local terms energy: -107.275790
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -20.600
flat angles C4'-P-C4' energy: -23.111
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -18.711
Dist. restrs. and SS energy: 4.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -531.933953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.933953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.580065 (E_RNA)
where:
Base-Base interactions energy: -379.594
where: short stacking energy: -154.344
Base-Backbone interact. energy: -0.125
local terms energy: -154.861274
where:
bonds (distance) C4'-P energy: -20.628
bonds (distance) P-C4' energy: -34.364
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -495.948830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.948830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.118905 (E_RNA)
where:
Base-Base interactions energy: -358.184
where: short stacking energy: -134.107
Base-Backbone interact. energy: -0.055
local terms energy: -138.580089
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -30.462
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -454.674076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.807983 (E_RNA)
where:
Base-Base interactions energy: -310.369
where: short stacking energy: -123.912
Base-Backbone interact. energy: -0.673
local terms energy: -143.765759
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -34.578
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -32.529
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -424.857017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.857017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.158424 (E_RNA)
where:
Base-Base interactions energy: -308.261
where: short stacking energy: -129.870
Base-Backbone interact. energy: -0.164
local terms energy: -119.732923
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -27.808
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -416.829835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.515887 (E_RNA)
where:
Base-Base interactions energy: -296.605
where: short stacking energy: -121.120
Base-Backbone interact. energy: -0.464
local terms energy: -120.446166
where:
bonds (distance) C4'-P energy: -18.551
bonds (distance) P-C4' energy: -32.860
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -29.283
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -392.154698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.154698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.253741 (E_RNA)
where:
Base-Base interactions energy: -268.589
where: short stacking energy: -109.460
Base-Backbone interact. energy: -1.128
local terms energy: -124.537260
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -35.000
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -357.144780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.144780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.590900 (E_RNA)
where:
Base-Base interactions energy: -259.083
where: short stacking energy: -97.552
Base-Backbone interact. energy: 0.109
local terms energy: -100.616075
where:
bonds (distance) C4'-P energy: -8.702
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -23.791
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -328.061675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.061675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.022790 (E_RNA)
where:
Base-Base interactions energy: -234.623
where: short stacking energy: -96.879
Base-Backbone interact. energy: -0.434
local terms energy: -101.966072
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -20.844
Dist. restrs. and SS energy: 8.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -537.319426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.319426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.162049 (E_RNA)
where:
Base-Base interactions energy: -379.750
where: short stacking energy: -164.748
Base-Backbone interact. energy: -0.006
local terms energy: -159.405701
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -473.214556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.457886 (E_RNA)
where:
Base-Base interactions energy: -344.983
where: short stacking energy: -132.249
Base-Backbone interact. energy: -0.223
local terms energy: -128.251388
where:
bonds (distance) C4'-P energy: -22.478
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -28.384
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -449.278004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.278004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.649285 (E_RNA)
where:
Base-Base interactions energy: -321.066
where: short stacking energy: -124.617
Base-Backbone interact. energy: -0.208
local terms energy: -128.375528
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -27.905
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -447.120758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.120758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.648401 (E_RNA)
where:
Base-Base interactions energy: -329.175
where: short stacking energy: -133.715
Base-Backbone interact. energy: 0.548
local terms energy: -120.021704
where:
bonds (distance) C4'-P energy: -15.732
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -21.993
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -34.125
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -407.563301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.563301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.877970 (E_RNA)
where:
Base-Base interactions energy: -280.794
where: short stacking energy: -111.416
Base-Backbone interact. energy: -1.169
local terms energy: -127.915176
where:
bonds (distance) C4'-P energy: -20.735
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -32.240
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -412.065499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.065499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.358988 (E_RNA)
where:
Base-Base interactions energy: -295.800
where: short stacking energy: -118.277
Base-Backbone interact. energy: -0.873
local terms energy: -116.937811
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -20.850
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -32.149
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -356.603491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.603491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.039716 (E_RNA)
where:
Base-Base interactions energy: -244.878
where: short stacking energy: -88.696
Base-Backbone interact. energy: -1.027
local terms energy: -112.135416
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -16.968
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -326.979587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.979587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.479527 (E_RNA)
where:
Base-Base interactions energy: -224.123
where: short stacking energy: -80.217
Base-Backbone interact. energy: 0.995
local terms energy: -109.351527
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -33.099
flat angles C4'-P-C4' energy: -25.107
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -531.087820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.087820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.176943 (E_RNA)
where:
Base-Base interactions energy: -368.678
where: short stacking energy: -160.674
Base-Backbone interact. energy: -0.036
local terms energy: -164.462413
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -483.277530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.277530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.743304 (E_RNA)
where:
Base-Base interactions energy: -348.235
where: short stacking energy: -130.876
Base-Backbone interact. energy: -0.402
local terms energy: -135.106648
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -27.263
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -472.749541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.749541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.800596 (E_RNA)
where:
Base-Base interactions energy: -336.432
where: short stacking energy: -131.631
Base-Backbone interact. energy: -0.976
local terms energy: -136.391854
where:
bonds (distance) C4'-P energy: -32.502
bonds (distance) P-C4' energy: -25.534
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -31.910
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -437.889674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.889674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.095248 (E_RNA)
where:
Base-Base interactions energy: -304.345
where: short stacking energy: -119.974
Base-Backbone interact. energy: -0.616
local terms energy: -133.133406
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -26.281
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -17.262
tors. eta vs tors. theta energy: -33.230
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -415.820005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.820005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.078559 (E_RNA)
where:
Base-Base interactions energy: -301.723
where: short stacking energy: -116.502
Base-Backbone interact. energy: -0.656
local terms energy: -117.699241
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -24.175
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -28.772
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -410.414894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.414894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.205554 (E_RNA)
where:
Base-Base interactions energy: -289.211
where: short stacking energy: -119.816
Base-Backbone interact. energy: -0.861
local terms energy: -123.133483
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -27.402
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -27.894
Dist. restrs. and SS energy: 2.791 (S_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: 268
Temperature: 1.285714
Total energy: -355.840668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.840668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.333111 (E_RNA)
where:
Base-Base interactions energy: -246.161
where: short stacking energy: -89.267
Base-Backbone interact. energy: -0.789
local terms energy: -110.383265
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -28.334
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -16.967
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -338.418165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.418165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.796857 (E_RNA)
where:
Base-Base interactions energy: -230.237
where: short stacking energy: -85.922
Base-Backbone interact. energy: 2.870
local terms energy: -118.429382
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -16.064
Dist. restrs. and SS energy: 7.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -514.370961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.370961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.377949 (E_RNA)
where:
Base-Base interactions energy: -368.091
where: short stacking energy: -154.001
Base-Backbone interact. energy: -0.102
local terms energy: -148.185006
where:
bonds (distance) C4'-P energy: -31.060
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -43.912
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -486.264580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.264580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.130992 (E_RNA)
where:
Base-Base interactions energy: -351.554
where: short stacking energy: -138.858
Base-Backbone interact. energy: 0.061
local terms energy: -135.638267
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -16.426
tors. eta vs tors. theta energy: -33.101
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -473.783597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.129257 (E_RNA)
where:
Base-Base interactions energy: -336.431
where: short stacking energy: -120.020
Base-Backbone interact. energy: -0.340
local terms energy: -138.358457
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -30.591
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -442.225005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.225005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.608836 (E_RNA)
where:
Base-Base interactions energy: -318.572
where: short stacking energy: -131.314
Base-Backbone interact. energy: -0.340
local terms energy: -123.696842
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -27.083
flat angles C4'-P-C4' energy: -19.352
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -32.530
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -454.673255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.673255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.525787 (E_RNA)
where:
Base-Base interactions energy: -314.124
where: short stacking energy: -129.431
Base-Backbone interact. energy: -0.249
local terms energy: -144.152236
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -38.809
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -418.583280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.463792 (E_RNA)
where:
Base-Base interactions energy: -293.233
where: short stacking energy: -121.285
Base-Backbone interact. energy: 0.547
local terms energy: -126.777575
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -22.986
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -33.415
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -352.333402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.333402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.756830 (E_RNA)
where:
Base-Base interactions energy: -250.402
where: short stacking energy: -100.188
Base-Backbone interact. energy: -0.659
local terms energy: -103.695272
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -17.870
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -20.339
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -341.107770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.107770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.301633 (E_RNA)
where:
Base-Base interactions energy: -249.374
where: short stacking energy: -100.262
Base-Backbone interact. energy: -0.165
local terms energy: -95.762571
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -20.805
flat angles C4'-P-C4' energy: -17.464
flat angles P-C4'-P energy: -15.708
tors. eta vs tors. theta energy: -18.898
Dist. restrs. and SS energy: 4.194 (S_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: 270
Temperature: 0.900000
Total energy: -526.047772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.047772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.730169 (E_RNA)
where:
Base-Base interactions energy: -376.291
where: short stacking energy: -160.279
Base-Backbone interact. energy: -0.157
local terms energy: -151.281556
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -22.915
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -49.324
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -476.009014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.009014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.860965 (E_RNA)
where:
Base-Base interactions energy: -344.514
where: short stacking energy: -142.350
Base-Backbone interact. energy: -0.253
local terms energy: -132.093859
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -32.360
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -483.441366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.441366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.580973 (E_RNA)
where:
Base-Base interactions energy: -336.118
where: short stacking energy: -136.017
Base-Backbone interact. energy: -1.593
local terms energy: -145.869019
where:
bonds (distance) C4'-P energy: -33.661
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -33.774
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -438.589426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.589426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.726027 (E_RNA)
where:
Base-Base interactions energy: -311.849
where: short stacking energy: -123.452
Base-Backbone interact. energy: -0.475
local terms energy: -126.402067
where:
bonds (distance) C4'-P energy: -13.467
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -23.020
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -32.304
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -418.706099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.706099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.413752 (E_RNA)
where:
Base-Base interactions energy: -299.305
where: short stacking energy: -116.298
Base-Backbone interact. energy: -0.555
local terms energy: -119.553630
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -24.278
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -24.926
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -407.185929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.185929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.881301 (E_RNA)
where:
Base-Base interactions energy: -301.775
where: short stacking energy: -123.289
Base-Backbone interact. energy: -0.163
local terms energy: -109.943197
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -25.822
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -29.584
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -333.932700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.932700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.905193 (E_RNA)
where:
Base-Base interactions energy: -240.646
where: short stacking energy: -94.398
Base-Backbone interact. energy: 1.766
local terms energy: -103.025298
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -15.793
tors. eta vs tors. theta energy: -19.455
Dist. restrs. and SS energy: 7.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -334.155675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.155675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.895848 (E_RNA)
where:
Base-Base interactions energy: -228.021
where: short stacking energy: -84.191
Base-Backbone interact. energy: -0.383
local terms energy: -109.491783
where:
bonds (distance) C4'-P energy: -21.162
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -16.784
Dist. restrs. and SS energy: 3.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -542.822027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.822027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.404905 (E_RNA)
where:
Base-Base interactions energy: -389.237
where: short stacking energy: -167.121
Base-Backbone interact. energy: -0.301
local terms energy: -155.867607
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -50.553
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -492.210941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.210941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.324757 (E_RNA)
where:
Base-Base interactions energy: -353.779
where: short stacking energy: -132.652
Base-Backbone interact. energy: -0.186
local terms energy: -138.359939
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -37.055
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -444.868390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.868390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.450150 (E_RNA)
where:
Base-Base interactions energy: -324.957
where: short stacking energy: -119.858
Base-Backbone interact. energy: 8.194
local terms energy: -129.686917
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -29.736
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -445.447236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.447236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.800755 (E_RNA)
where:
Base-Base interactions energy: -316.861
where: short stacking energy: -128.156
Base-Backbone interact. energy: -0.760
local terms energy: -128.178767
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -32.691
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -426.272424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.272424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.047062 (E_RNA)
where:
Base-Base interactions energy: -306.899
where: short stacking energy: -120.641
Base-Backbone interact. energy: -1.245
local terms energy: -118.903197
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -21.545
flat angles C4'-P-C4' energy: -20.670
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -31.443
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -385.187352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.187352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.127624 (E_RNA)
where:
Base-Base interactions energy: -265.613
where: short stacking energy: -97.038
Base-Backbone interact. energy: 2.889
local terms energy: -124.403707
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -26.709
Dist. restrs. and SS energy: 1.940 (S_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: 271
Temperature: 1.285714
Total energy: -314.133895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.758064 (E_RNA)
where:
Base-Base interactions energy: -226.881
where: short stacking energy: -90.216
Base-Backbone interact. energy: -1.722
local terms energy: -91.155490
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -9.489
flat angles C4'-P-C4' energy: -21.296
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -23.016
Dist. restrs. and SS energy: 5.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -325.923922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.923922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.767362 (E_RNA)
where:
Base-Base interactions energy: -233.013
where: short stacking energy: -88.151
Base-Backbone interact. energy: -0.161
local terms energy: -95.592813
where:
bonds (distance) C4'-P energy: -22.462
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -22.306
flat angles P-C4'-P energy: -12.979
tors. eta vs tors. theta energy: -15.004
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -516.534646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.534646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.825901 (E_RNA)
where:
Base-Base interactions energy: -367.761
where: short stacking energy: -130.962
Base-Backbone interact. energy: -0.878
local terms energy: -148.186766
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -17.345
tors. eta vs tors. theta energy: -38.675
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -533.291884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.291884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.802342 (E_RNA)
where:
Base-Base interactions energy: -386.138
where: short stacking energy: -161.754
Base-Backbone interact. energy: -0.002
local terms energy: -149.663321
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -21.298
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -452.857470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.857470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.012800 (E_RNA)
where:
Base-Base interactions energy: -321.272
where: short stacking energy: -125.328
Base-Backbone interact. energy: 0.090
local terms energy: -131.831158
where:
bonds (distance) C4'-P energy: -30.414
bonds (distance) P-C4' energy: -23.388
flat angles C4'-P-C4' energy: -26.494
flat angles P-C4'-P energy: -18.059
tors. eta vs tors. theta energy: -33.476
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -423.533516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.533516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.458293 (E_RNA)
where:
Base-Base interactions energy: -315.982
where: short stacking energy: -120.512
Base-Backbone interact. energy: 1.631
local terms energy: -110.429294
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -28.902
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -432.301832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.301832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.855582 (E_RNA)
where:
Base-Base interactions energy: -304.557
where: short stacking energy: -126.080
Base-Backbone interact. energy: -1.195
local terms energy: -131.030263
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -24.748
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -32.969
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -400.331194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.972293 (E_RNA)
where:
Base-Base interactions energy: -288.019
where: short stacking energy: -119.578
Base-Backbone interact. energy: -1.428
local terms energy: -114.525514
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -24.293
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -21.528
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -347.101846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.984808 (E_RNA)
where:
Base-Base interactions energy: -239.166
where: short stacking energy: -95.920
Base-Backbone interact. energy: -0.245
local terms energy: -112.573458
where:
bonds (distance) C4'-P energy: -19.266
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -17.748
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -327.867851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.867851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.027389 (E_RNA)
where:
Base-Base interactions energy: -219.475
where: short stacking energy: -98.638
Base-Backbone interact. energy: -0.446
local terms energy: -116.107261
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -24.562
flat angles C4'-P-C4' energy: -25.733
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -22.287
Dist. restrs. and SS energy: 8.160 (S_DIST_RNA)
chem. 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: -500.963074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.963074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.512519 (E_RNA)
where:
Base-Base interactions energy: -355.297
where: short stacking energy: -135.551
Base-Backbone interact. energy: -0.993
local terms energy: -145.328547
where:
bonds (distance) C4'-P energy: -28.244
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -34.523
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -539.868558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.868558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.147371 (E_RNA)
where:
Base-Base interactions energy: -378.932
where: short stacking energy: -163.853
Base-Backbone interact. energy: -0.030
local terms energy: -163.185533
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -460.399459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.399459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.568220 (E_RNA)
where:
Base-Base interactions energy: -327.335
where: short stacking energy: -140.303
Base-Backbone interact. energy: -0.480
local terms energy: -132.752662
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -33.652
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -428.276585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.276585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.446649 (E_RNA)
where:
Base-Base interactions energy: -302.143
where: short stacking energy: -118.975
Base-Backbone interact. energy: -1.168
local terms energy: -127.131190
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -31.868
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -412.430033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.430033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.934799 (E_RNA)
where:
Base-Base interactions energy: -315.989
where: short stacking energy: -122.049
Base-Backbone interact. energy: 3.046
local terms energy: -103.836815
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -13.569
flat angles C4'-P-C4' energy: -24.153
flat angles P-C4'-P energy: -13.779
tors. eta vs tors. theta energy: -28.115
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -394.062479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.062479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.867361 (E_RNA)
where:
Base-Base interactions energy: -276.038
where: short stacking energy: -106.438
Base-Backbone interact. energy: -1.187
local terms energy: -118.642424
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -23.475
flat angles P-C4'-P energy: -16.269
tors. eta vs tors. theta energy: -27.649
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -356.891521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.891521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.658154 (E_RNA)
where:
Base-Base interactions energy: -253.880
where: short stacking energy: -109.873
Base-Backbone interact. energy: -1.133
local terms energy: -107.645085
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -21.158
flat angles C4'-P-C4' energy: -23.619
flat angles P-C4'-P energy: -14.825
tors. eta vs tors. theta energy: -25.015
Dist. restrs. and SS energy: 5.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -319.901345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.793200 (E_RNA)
where:
Base-Base interactions energy: -224.555
where: short stacking energy: -85.285
Base-Backbone interact. energy: -0.431
local terms energy: -97.807304
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -21.984
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -15.094
tors. eta vs tors. theta energy: -16.553
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -522.434582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.434582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.272010 (E_RNA)
where:
Base-Base interactions energy: -374.082
where: short stacking energy: -147.652
Base-Backbone interact. energy: -0.327
local terms energy: -150.863216
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -42.024
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -514.849671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.849671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.995803 (E_RNA)
where:
Base-Base interactions energy: -364.361
where: short stacking energy: -137.408
Base-Backbone interact. energy: -1.302
local terms energy: -149.522802
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -35.414
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -35.841
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -463.031075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.031075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.254444 (E_RNA)
where:
Base-Base interactions energy: -327.467
where: short stacking energy: -130.214
Base-Backbone interact. energy: -0.209
local terms energy: -135.578913
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -32.448
flat angles C4'-P-C4' energy: -26.894
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -29.760
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -434.331938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.331938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.378318 (E_RNA)
where:
Base-Base interactions energy: -309.212
where: short stacking energy: -114.398
Base-Backbone interact. energy: -0.945
local terms energy: -125.221570
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -25.576
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -31.669
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -436.161149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.161149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.324788 (E_RNA)
where:
Base-Base interactions energy: -330.997
where: short stacking energy: -132.198
Base-Backbone interact. energy: -0.472
local terms energy: -108.155880
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -23.103
flat angles P-C4'-P energy: -3.822
tors. eta vs tors. theta energy: -30.285
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -394.207696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.207696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.746419 (E_RNA)
where:
Base-Base interactions energy: -281.763
where: short stacking energy: -105.745
Base-Backbone interact. energy: -0.324
local terms energy: -112.659442
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -28.013
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -367.463466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.463466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.607943 (E_RNA)
where:
Base-Base interactions energy: -253.473
where: short stacking energy: -97.314
Base-Backbone interact. energy: 0.161
local terms energy: -116.296484
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -25.233
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -25.298
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -333.805300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.805300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.514300 (E_RNA)
where:
Base-Base interactions energy: -236.076
where: short stacking energy: -86.528
Base-Backbone interact. energy: 4.497
local terms energy: -112.934914
where:
bonds (distance) C4'-P energy: -28.841
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -24.998
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -15.467
Dist. restrs. and SS energy: 10.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -528.873097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.873097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.220653 (E_RNA)
where:
Base-Base interactions energy: -384.291
where: short stacking energy: -159.897
Base-Backbone interact. energy: -0.174
local terms energy: -146.754862
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -487.806515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.806515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.082119 (E_RNA)
where:
Base-Base interactions energy: -355.806
where: short stacking energy: -143.176
Base-Backbone interact. energy: 0.098
local terms energy: -132.481806
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -17.966
tors. eta vs tors. theta energy: -32.357
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -445.895150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.895150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.056456 (E_RNA)
where:
Base-Base interactions energy: -311.004
where: short stacking energy: -134.834
Base-Backbone interact. energy: 1.017
local terms energy: -136.069403
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -23.499
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -31.195
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -431.423516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.423516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.009580 (E_RNA)
where:
Base-Base interactions energy: -297.593
where: short stacking energy: -115.310
Base-Backbone interact. energy: -0.275
local terms energy: -136.533906
where:
bonds (distance) C4'-P energy: -29.211
bonds (distance) P-C4' energy: -32.136
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -27.779
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -435.410332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.410332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.259081 (E_RNA)
where:
Base-Base interactions energy: -313.863
where: short stacking energy: -120.181
Base-Backbone interact. energy: 1.101
local terms energy: -127.219249
where:
bonds (distance) C4'-P energy: -22.805
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -32.267
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -389.415463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.415463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.791764 (E_RNA)
where:
Base-Base interactions energy: -270.695
where: short stacking energy: -97.239
Base-Backbone interact. energy: -0.898
local terms energy: -118.198948
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -23.723
flat angles C4'-P-C4' energy: -26.497
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -23.498
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -361.584208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.892160 (E_RNA)
where:
Base-Base interactions energy: -250.228
where: short stacking energy: -100.835
Base-Backbone interact. energy: 0.963
local terms energy: -114.627445
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -24.013
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -24.058
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -347.166078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.166078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.917407 (E_RNA)
where:
Base-Base interactions energy: -242.801
where: short stacking energy: -86.033
Base-Backbone interact. energy: -0.160
local terms energy: -104.957107
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -21.718
flat angles C4'-P-C4' energy: -23.829
flat angles P-C4'-P energy: -18.484
tors. eta vs tors. theta energy: -17.213
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -532.941532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.941532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.693104 (E_RNA)
where:
Base-Base interactions energy: -373.198
where: short stacking energy: -146.858
Base-Backbone interact. energy: -0.258
local terms energy: -162.237106
where:
bonds (distance) C4'-P energy: -33.581
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -32.976
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -44.652
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -503.771127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.771127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.972091 (E_RNA)
where:
Base-Base interactions energy: -359.915
where: short stacking energy: -131.950
Base-Backbone interact. energy: -1.218
local terms energy: -143.379336
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -33.796
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -472.075442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.075442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.398295 (E_RNA)
where:
Base-Base interactions energy: -336.326
where: short stacking energy: -143.634
Base-Backbone interact. energy: -0.358
local terms energy: -135.713853
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -34.217
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -436.817683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.817683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.144907 (E_RNA)
where:
Base-Base interactions energy: -303.522
where: short stacking energy: -113.699
Base-Backbone interact. energy: 0.889
local terms energy: -136.591297
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -34.803
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -30.442
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -435.670677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.670677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.671386 (E_RNA)
where:
Base-Base interactions energy: -305.615
where: short stacking energy: -122.552
Base-Backbone interact. energy: -0.166
local terms energy: -131.325942
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -28.081
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -30.032
Dist. restrs. and SS energy: 1.001 (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: 8
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -397.837592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.837592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.642602 (E_RNA)
where:
Base-Base interactions energy: -283.748
where: short stacking energy: -103.725
Base-Backbone interact. energy: -0.965
local terms energy: -113.929301
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -21.911
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -20.988
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -338.786483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.786483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.199083 (E_RNA)
where:
Base-Base interactions energy: -235.528
where: short stacking energy: -93.336
Base-Backbone interact. energy: -1.177
local terms energy: -109.494452
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -21.393
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -18.829
Dist. restrs. and SS energy: 7.413 (S_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: 276
Temperature: 1.350000
Total energy: -335.327134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.327134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.337241 (E_RNA)
where:
Base-Base interactions energy: -227.293
where: short stacking energy: -88.881
Base-Backbone interact. energy: -0.190
local terms energy: -112.854149
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -23.834
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -20.906
tors. eta vs tors. theta energy: -20.319
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -538.734338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.734338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.668731 (E_RNA)
where:
Base-Base interactions energy: -379.751
where: short stacking energy: -160.952
Base-Backbone interact. energy: -0.645
local terms energy: -160.272702
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -44.658
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -490.557695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.557695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.837362 (E_RNA)
where:
Base-Base interactions energy: -354.671
where: short stacking energy: -126.127
Base-Backbone interact. energy: 1.741
local terms energy: -137.907094
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -29.858
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -456.885880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.084270 (E_RNA)
where:
Base-Base interactions energy: -321.725
where: short stacking energy: -131.096
Base-Backbone interact. energy: -0.605
local terms energy: -134.753960
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -31.583
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -439.254039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.217740 (E_RNA)
where:
Base-Base interactions energy: -295.483
where: short stacking energy: -116.362
Base-Backbone interact. energy: -0.424
local terms energy: -144.310612
where:
bonds (distance) C4'-P energy: -30.861
bonds (distance) P-C4' energy: -33.812
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -29.748
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -437.243458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.243458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.390129 (E_RNA)
where:
Base-Base interactions energy: -314.055
where: short stacking energy: -118.929
Base-Backbone interact. energy: 2.325
local terms energy: -126.701862
where:
bonds (distance) C4'-P energy: -22.284
bonds (distance) P-C4' energy: -22.388
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -32.471
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -420.736573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.736573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.888452 (E_RNA)
where:
Base-Base interactions energy: -300.298
where: short stacking energy: -118.890
Base-Backbone interact. energy: -1.082
local terms energy: -119.509037
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -18.184
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -26.502
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -340.399552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.399552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.792315 (E_RNA)
where:
Base-Base interactions energy: -247.247
where: short stacking energy: -91.296
Base-Backbone interact. energy: 2.367
local terms energy: -96.912534
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -21.154
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -16.844
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -327.120231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.120231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.853517 (E_RNA)
where:
Base-Base interactions energy: -227.539
where: short stacking energy: -87.674
Base-Backbone interact. energy: -0.607
local terms energy: -104.707512
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -22.363
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -18.483
Dist. restrs. and SS energy: 5.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -528.437347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.437347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.060500 (E_RNA)
where:
Base-Base interactions energy: -389.399
where: short stacking energy: -166.092
Base-Backbone interact. energy: -0.037
local terms energy: -140.624756
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -23.443
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -475.899326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.899326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.069217 (E_RNA)
where:
Base-Base interactions energy: -342.703
where: short stacking energy: -131.917
Base-Backbone interact. energy: 0.373
local terms energy: -133.739406
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -11.855
tors. eta vs tors. theta energy: -33.079
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -469.805867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.805867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.961740 (E_RNA)
where:
Base-Base interactions energy: -329.081
where: short stacking energy: -143.476
Base-Backbone interact. energy: -0.218
local terms energy: -140.662567
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -38.857
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -435.619991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.619991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.412100 (E_RNA)
where:
Base-Base interactions energy: -315.947
where: short stacking energy: -122.165
Base-Backbone interact. energy: -0.579
local terms energy: -120.885391
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -27.463
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -25.715
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -435.059038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.059038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.148908 (E_RNA)
where:
Base-Base interactions energy: -317.054
where: short stacking energy: -137.552
Base-Backbone interact. energy: -0.251
local terms energy: -118.843250
where:
bonds (distance) C4'-P energy: -20.525
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -23.414
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -32.265
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -416.467214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.467214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.129327 (E_RNA)
where:
Base-Base interactions energy: -297.601
where: short stacking energy: -113.287
Base-Backbone interact. energy: -0.729
local terms energy: -118.798923
where:
bonds (distance) C4'-P energy: -21.303
bonds (distance) P-C4' energy: -32.490
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -361.211427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.211427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.722394 (E_RNA)
where:
Base-Base interactions energy: -248.055
where: short stacking energy: -100.394
Base-Backbone interact. energy: 0.362
local terms energy: -114.029543
where:
bonds (distance) C4'-P energy: -31.570
bonds (distance) P-C4' energy: -22.034
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -21.654
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -302.258877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.258877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.869455 (E_RNA)
where:
Base-Base interactions energy: -200.099
where: short stacking energy: -75.058
Base-Backbone interact. energy: -1.442
local terms energy: -107.328616
where:
bonds (distance) C4'-P energy: -22.093
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -15.627
Dist. restrs. and SS energy: 6.611 (S_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: 279
Temperature: 0.900000
Total energy: -531.625259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.625259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.088005 (E_RNA)
where:
Base-Base interactions energy: -384.171
where: short stacking energy: -157.369
Base-Backbone interact. energy: -0.235
local terms energy: -148.682279
where:
bonds (distance) C4'-P energy: -23.244
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -44.131
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -465.770156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.770156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.310663 (E_RNA)
where:
Base-Base interactions energy: -331.471
where: short stacking energy: -126.551
Base-Backbone interact. energy: -0.625
local terms energy: -135.324802
where:
bonds (distance) C4'-P energy: -22.978
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -33.475
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -452.484942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.484942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.179292 (E_RNA)
where:
Base-Base interactions energy: -310.420
where: short stacking energy: -135.168
Base-Backbone interact. energy: -0.257
local terms energy: -142.502315
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -37.090
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -450.163500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.163500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.606877 (E_RNA)
where:
Base-Base interactions energy: -321.175
where: short stacking energy: -124.475
Base-Backbone interact. energy: -0.556
local terms energy: -130.875765
where:
bonds (distance) C4'-P energy: -17.805
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -27.297
tors. eta vs tors. theta energy: -29.458
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -415.601126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.698007 (E_RNA)
where:
Base-Base interactions energy: -296.119
where: short stacking energy: -115.161
Base-Backbone interact. energy: -0.418
local terms energy: -120.160731
where:
bonds (distance) C4'-P energy: -20.931
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -27.755
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -389.138278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.138278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.666117 (E_RNA)
where:
Base-Base interactions energy: -280.003
where: short stacking energy: -113.047
Base-Backbone interact. energy: -0.124
local terms energy: -110.320109
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -26.132
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -355.620976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.620976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.778326 (E_RNA)
where:
Base-Base interactions energy: -258.232
where: short stacking energy: -110.470
Base-Backbone interact. energy: -0.452
local terms energy: -101.094542
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -15.964
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -24.950
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -316.925983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.560397 (E_RNA)
where:
Base-Base interactions energy: -223.877
where: short stacking energy: -84.520
Base-Backbone interact. energy: 1.840
local terms energy: -101.523898
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -24.185
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -17.083
Dist. restrs. and SS energy: 6.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -538.724247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.724247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.745380 (E_RNA)
where:
Base-Base interactions energy: -383.707
where: short stacking energy: -159.649
Base-Backbone interact. energy: -0.025
local terms energy: -156.013251
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -35.914
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -46.677
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -487.042617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.042617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.211023 (E_RNA)
where:
Base-Base interactions energy: -353.446
where: short stacking energy: -135.815
Base-Backbone interact. energy: 2.914
local terms energy: -136.808339
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -32.015
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: -32.116
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -468.680551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.680551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.120659 (E_RNA)
where:
Base-Base interactions energy: -329.855
where: short stacking energy: -134.645
Base-Backbone interact. energy: -0.115
local terms energy: -139.150951
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -38.346
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -437.792839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.792839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.585170 (E_RNA)
where:
Base-Base interactions energy: -312.846
where: short stacking energy: -129.125
Base-Backbone interact. energy: -2.192
local terms energy: -125.546709
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -25.245
flat angles P-C4'-P energy: -17.085
tors. eta vs tors. theta energy: -35.881
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -407.494337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.494337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.104582 (E_RNA)
where:
Base-Base interactions energy: -278.309
where: short stacking energy: -112.458
Base-Backbone interact. energy: -1.027
local terms energy: -130.768519
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -24.243
Dist. restrs. and SS energy: 2.610 (S_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: 280
Temperature: 1.221429
Total energy: -425.842925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.842925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.922535 (E_RNA)
where:
Base-Base interactions energy: -293.645
where: short stacking energy: -109.020
Base-Backbone interact. energy: -1.909
local terms energy: -130.368812
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -30.211
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -351.832402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.832402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.109119 (E_RNA)
where:
Base-Base interactions energy: -247.930
where: short stacking energy: -101.401
Base-Backbone interact. energy: 0.604
local terms energy: -108.783563
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -21.314
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -283.231411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.231411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.557470 (E_RNA)
where:
Base-Base interactions energy: -194.041
where: short stacking energy: -74.701
Base-Backbone interact. energy: 1.402
local terms energy: -100.918447
where:
bonds (distance) C4'-P energy: -20.839
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -12.966
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -13.828
Dist. restrs. and SS energy: 10.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -547.533278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.533278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.236548 (E_RNA)
where:
Base-Base interactions energy: -391.066
where: short stacking energy: -158.945
Base-Backbone interact. energy: -0.013
local terms energy: -158.157168
where:
bonds (distance) C4'-P energy: -28.207
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -485.969837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.969837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.255496 (E_RNA)
where:
Base-Base interactions energy: -342.464
where: short stacking energy: -130.632
Base-Backbone interact. energy: -0.578
local terms energy: -144.645932
where:
bonds (distance) C4'-P energy: -28.775
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -33.892
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -457.519400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.519400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.759407 (E_RNA)
where:
Base-Base interactions energy: -322.117
where: short stacking energy: -125.669
Base-Backbone interact. energy: -0.151
local terms energy: -135.491402
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -21.947
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -35.912
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -451.572657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.572657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.087570 (E_RNA)
where:
Base-Base interactions energy: -329.955
where: short stacking energy: -129.257
Base-Backbone interact. energy: -0.094
local terms energy: -122.037638
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -23.556
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -30.341
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -441.489365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.489365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.677464 (E_RNA)
where:
Base-Base interactions energy: -312.857
where: short stacking energy: -126.775
Base-Backbone interact. energy: -0.445
local terms energy: -129.375450
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -26.148
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -403.905321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.905321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.826232 (E_RNA)
where:
Base-Base interactions energy: -286.905
where: short stacking energy: -100.258
Base-Backbone interact. energy: 0.540
local terms energy: -118.461676
where:
bonds (distance) C4'-P energy: -21.485
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -24.416
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -354.585580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.585580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.111485 (E_RNA)
where:
Base-Base interactions energy: -271.396
where: short stacking energy: -100.857
Base-Backbone interact. energy: -0.348
local terms energy: -83.367501
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -11.280
flat angles C4'-P-C4' energy: -20.351
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -14.791
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -307.560547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.560547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.672021 (E_RNA)
where:
Base-Base interactions energy: -212.172
where: short stacking energy: -90.656
Base-Backbone interact. energy: -0.202
local terms energy: -101.298357
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -17.851
Dist. restrs. and SS energy: 6.111 (S_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: 282
Temperature: 0.900000
Total energy: -532.155865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.155865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.334345 (E_RNA)
where:
Base-Base interactions energy: -384.831
where: short stacking energy: -160.681
Base-Backbone interact. energy: -0.008
local terms energy: -148.494606
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -21.004
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -478.500110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.500110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.851266 (E_RNA)
where:
Base-Base interactions energy: -339.973
where: short stacking energy: -134.712
Base-Backbone interact. energy: 0.597
local terms energy: -139.474453
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -35.376
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -467.653144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.653144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.471356 (E_RNA)
where:
Base-Base interactions energy: -338.140
where: short stacking energy: -129.104
Base-Backbone interact. energy: -1.272
local terms energy: -129.059527
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -26.527
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -33.342
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -452.332540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.332540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.547720 (E_RNA)
where:
Base-Base interactions energy: -316.891
where: short stacking energy: -126.997
Base-Backbone interact. energy: -0.628
local terms energy: -135.028001
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -37.807
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -412.562533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.562533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.828894 (E_RNA)
where:
Base-Base interactions energy: -286.061
where: short stacking energy: -104.606
Base-Backbone interact. energy: -1.775
local terms energy: -125.992524
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -26.148
flat angles P-C4'-P energy: -16.512
tors. eta vs tors. theta energy: -24.391
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -385.369065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.369065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.534880 (E_RNA)
where:
Base-Base interactions energy: -262.570
where: short stacking energy: -101.841
Base-Backbone interact. energy: -0.535
local terms energy: -124.429898
where:
bonds (distance) C4'-P energy: -30.049
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -21.062
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -23.170
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -356.692886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.692886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.008990 (E_RNA)
where:
Base-Base interactions energy: -237.621
where: short stacking energy: -99.500
Base-Backbone interact. energy: -0.967
local terms energy: -123.421776
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -26.620
Dist. restrs. and SS energy: 5.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -309.938636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.938636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.220541 (E_RNA)
where:
Base-Base interactions energy: -222.335
where: short stacking energy: -82.195
Base-Backbone interact. energy: 1.263
local terms energy: -95.148940
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -16.527
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -14.311
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -535.860490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.860490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.601438 (E_RNA)
where:
Base-Base interactions energy: -377.348
where: short stacking energy: -160.972
Base-Backbone interact. energy: -0.012
local terms energy: -161.240828
where:
bonds (distance) C4'-P energy: -33.134
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -45.241
Dist. restrs. and SS energy: 2.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -471.183022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.453901 (E_RNA)
where:
Base-Base interactions energy: -333.128
where: short stacking energy: -126.045
Base-Backbone interact. energy: -1.042
local terms energy: -139.798043
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -35.462
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -464.760931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.760931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.072137 (E_RNA)
where:
Base-Base interactions energy: -326.360
where: short stacking energy: -131.386
Base-Backbone interact. energy: 0.559
local terms energy: -142.270990
where:
bonds (distance) C4'-P energy: -25.356
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -37.640
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -457.892708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.892708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.221896 (E_RNA)
where:
Base-Base interactions energy: -323.382
where: short stacking energy: -130.348
Base-Backbone interact. energy: -0.096
local terms energy: -134.744669
where:
bonds (distance) C4'-P energy: -26.290
bonds (distance) P-C4' energy: -20.452
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -37.215
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -390.403786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.403786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.025327 (E_RNA)
where:
Base-Base interactions energy: -269.954
where: short stacking energy: -104.200
Base-Backbone interact. energy: -0.064
local terms energy: -122.006940
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -25.936
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -379.109615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.109615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.210544 (E_RNA)
where:
Base-Base interactions energy: -271.526
where: short stacking energy: -109.360
Base-Backbone interact. energy: -0.718
local terms energy: -108.966806
where:
bonds (distance) C4'-P energy: -19.183
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -21.076
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -28.871
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -355.692343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.692343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.995780 (E_RNA)
where:
Base-Base interactions energy: -254.621
where: short stacking energy: -98.987
Base-Backbone interact. energy: 6.924
local terms energy: -109.299031
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -19.696
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -318.772964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.772964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.145049 (E_RNA)
where:
Base-Base interactions energy: -219.915
where: short stacking energy: -89.697
Base-Backbone interact. energy: -0.244
local terms energy: -109.986129
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -14.797
tors. eta vs tors. theta energy: -15.665
Dist. restrs. and SS energy: 11.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -540.996519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.996519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.635659 (E_RNA)
where:
Base-Base interactions energy: -389.739
where: short stacking energy: -169.901
Base-Backbone interact. energy: -0.020
local terms energy: -153.876604
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -50.034
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -487.662380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.662380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.231164 (E_RNA)
where:
Base-Base interactions energy: -345.437
where: short stacking energy: -134.167
Base-Backbone interact. energy: -1.102
local terms energy: -144.748274
where:
bonds (distance) C4'-P energy: -31.434
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -34.787
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -30.444
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -468.518603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.518603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.772116 (E_RNA)
where:
Base-Base interactions energy: -334.217
where: short stacking energy: -139.476
Base-Backbone interact. energy: 0.764
local terms energy: -135.319409
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -18.228
tors. eta vs tors. theta energy: -42.006
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -452.438104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.438104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.667903 (E_RNA)
where:
Base-Base interactions energy: -327.306
where: short stacking energy: -132.969
Base-Backbone interact. energy: -1.086
local terms energy: -126.274969
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -12.151
tors. eta vs tors. theta energy: -37.107
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -406.040143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.040143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.480786 (E_RNA)
where:
Base-Base interactions energy: -294.513
where: short stacking energy: -120.060
Base-Backbone interact. energy: -0.229
local terms energy: -111.738629
where:
bonds (distance) C4'-P energy: -16.133
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -21.123
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -25.029
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -413.970666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.877572 (E_RNA)
where:
Base-Base interactions energy: -292.683
where: short stacking energy: -116.760
Base-Backbone interact. energy: -0.528
local terms energy: -124.666617
where:
bonds (distance) C4'-P energy: -23.372
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -34.333
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -352.372462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.372462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.519436 (E_RNA)
where:
Base-Base interactions energy: -269.159
where: short stacking energy: -105.449
Base-Backbone interact. energy: 2.428
local terms energy: -87.788226
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -13.759
flat angles C4'-P-C4' energy: -27.288
flat angles P-C4'-P energy: -10.892
tors. eta vs tors. theta energy: -21.608
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -282.088116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.088116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.411843 (E_RNA)
where:
Base-Base interactions energy: -203.660
where: short stacking energy: -75.700
Base-Backbone interact. energy: -1.070
local terms energy: -82.682644
where:
bonds (distance) C4'-P energy: -11.877
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -19.592
flat angles P-C4'-P energy: -15.525
tors. eta vs tors. theta energy: -10.154
Dist. restrs. and SS energy: 5.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -543.752206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.752206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.369187 (E_RNA)
where:
Base-Base interactions energy: -388.347
where: short stacking energy: -158.768
Base-Backbone interact. energy: -0.002
local terms energy: -159.020232
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -475.157422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.157422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.671801 (E_RNA)
where:
Base-Base interactions energy: -350.322
where: short stacking energy: -136.939
Base-Backbone interact. energy: -1.115
local terms energy: -124.717901
where:
bonds (distance) C4'-P energy: -27.132
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -29.383
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -473.346997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.346997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.733726 (E_RNA)
where:
Base-Base interactions energy: -322.413
where: short stacking energy: -143.825
Base-Backbone interact. energy: -0.240
local terms energy: -151.081019
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -41.269
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -460.309274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.309274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.219493 (E_RNA)
where:
Base-Base interactions energy: -334.938
where: short stacking energy: -136.319
Base-Backbone interact. energy: -0.876
local terms energy: -125.404758
where:
bonds (distance) C4'-P energy: -22.921
bonds (distance) P-C4' energy: -22.205
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -32.581
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -417.822486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.822486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.409715 (E_RNA)
where:
Base-Base interactions energy: -293.791
where: short stacking energy: -110.584
Base-Backbone interact. energy: 0.935
local terms energy: -125.553691
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -24.882
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -24.105
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -398.390069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.577139 (E_RNA)
where:
Base-Base interactions energy: -285.507
where: short stacking energy: -110.167
Base-Backbone interact. energy: -0.782
local terms energy: -114.288452
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -27.080
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -354.337431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.337431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.193089 (E_RNA)
where:
Base-Base interactions energy: -239.341
where: short stacking energy: -89.825
Base-Backbone interact. energy: -0.447
local terms energy: -118.404945
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -16.361
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -292.242914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.242914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.490918 (E_RNA)
where:
Base-Base interactions energy: -202.213
where: short stacking energy: -82.978
Base-Backbone interact. energy: 0.868
local terms energy: -101.146089
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -21.332
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -12.579
Dist. restrs. and SS energy: 10.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -531.826912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.826912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.765373 (E_RNA)
where:
Base-Base interactions energy: -377.770
where: short stacking energy: -156.309
Base-Backbone interact. energy: -0.004
local terms energy: -156.991757
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -46.143
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -477.797704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.797704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.052361 (E_RNA)
where:
Base-Base interactions energy: -347.324
where: short stacking energy: -132.136
Base-Backbone interact. energy: 0.393
local terms energy: -131.121714
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -26.976
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -28.040
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -454.683174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.683174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.304273 (E_RNA)
where:
Base-Base interactions energy: -324.724
where: short stacking energy: -136.686
Base-Backbone interact. energy: -0.282
local terms energy: -131.297922
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -23.873
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -34.564
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -449.369566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.369566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.870085 (E_RNA)
where:
Base-Base interactions energy: -321.057
where: short stacking energy: -138.114
Base-Backbone interact. energy: -0.264
local terms energy: -128.549137
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -25.056
flat angles P-C4'-P energy: -18.519
tors. eta vs tors. theta energy: -38.775
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -427.465598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.465598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.530618 (E_RNA)
where:
Base-Base interactions energy: -299.915
where: short stacking energy: -119.849
Base-Backbone interact. energy: -1.866
local terms energy: -127.749683
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -28.448
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -406.899669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.899669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.800272 (E_RNA)
where:
Base-Base interactions energy: -285.435
where: short stacking energy: -118.392
Base-Backbone interact. energy: -0.595
local terms energy: -121.770576
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -29.355
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -358.141467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.141467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.885012 (E_RNA)
where:
Base-Base interactions energy: -254.775
where: short stacking energy: -91.531
Base-Backbone interact. energy: -0.146
local terms energy: -106.964515
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -25.061
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -18.642
Dist. restrs. and SS energy: 3.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -275.144267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.144267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.168108 (E_RNA)
where:
Base-Base interactions energy: -185.718
where: short stacking energy: -74.547
Base-Backbone interact. energy: 3.623
local terms energy: -106.073513
where:
bonds (distance) C4'-P energy: -24.345
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -26.110
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -12.144
Dist. restrs. and SS energy: 13.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -539.215251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.215251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.656388 (E_RNA)
where:
Base-Base interactions energy: -390.255
where: short stacking energy: -165.413
Base-Backbone interact. energy: -0.240
local terms energy: -151.161746
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -47.962
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -487.137646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.137646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.629341 (E_RNA)
where:
Base-Base interactions energy: -344.690
where: short stacking energy: -133.983
Base-Backbone interact. energy: -1.711
local terms energy: -141.984757
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -26.390
tors. eta vs tors. theta energy: -33.077
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -457.519866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.519866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.905856 (E_RNA)
where:
Base-Base interactions energy: -323.299
where: short stacking energy: -128.992
Base-Backbone interact. energy: -2.310
local terms energy: -133.296853
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -31.819
Dist. restrs. and SS energy: 1.386 (S_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: 287
Temperature: 1.092857
Total energy: -463.832060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.832060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.191071 (E_RNA)
where:
Base-Base interactions energy: -329.991
where: short stacking energy: -134.249
Base-Backbone interact. energy: 0.178
local terms energy: -134.378264
where:
bonds (distance) C4'-P energy: -27.393
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -30.337
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -37.377
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -428.157441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.157441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.829057 (E_RNA)
where:
Base-Base interactions energy: -300.672
where: short stacking energy: -117.161
Base-Backbone interact. energy: 0.298
local terms energy: -128.454697
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -22.468
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -31.700
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -405.067505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.067505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.589625 (E_RNA)
where:
Base-Base interactions energy: -288.387
where: short stacking energy: -122.595
Base-Backbone interact. energy: -1.173
local terms energy: -120.028796
where:
bonds (distance) C4'-P energy: -27.769
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -23.900
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -28.892
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -352.040150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.040150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.996627 (E_RNA)
where:
Base-Base interactions energy: -240.423
where: short stacking energy: -94.946
Base-Backbone interact. energy: -0.473
local terms energy: -117.100762
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -25.805
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -18.159
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -291.791696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.791696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.781812 (E_RNA)
where:
Base-Base interactions energy: -187.458
where: short stacking energy: -74.976
Base-Backbone interact. energy: -1.298
local terms energy: -115.026375
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -28.986
flat angles C4'-P-C4' energy: -27.169
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -12.376
Dist. restrs. and SS energy: 11.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -538.129793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.129793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.500146 (E_RNA)
where:
Base-Base interactions energy: -384.067
where: short stacking energy: -163.451
Base-Backbone interact. energy: -0.003
local terms energy: -155.429483
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -49.853
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -490.052934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.350394 (E_RNA)
where:
Base-Base interactions energy: -352.170
where: short stacking energy: -136.753
Base-Backbone interact. energy: -1.722
local terms energy: -136.787055
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -32.932
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -483.778815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.921323 (E_RNA)
where:
Base-Base interactions energy: -340.890
where: short stacking energy: -142.438
Base-Backbone interact. energy: -1.249
local terms energy: -141.781763
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -39.286
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -447.095282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.095282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.756499 (E_RNA)
where:
Base-Base interactions energy: -317.134
where: short stacking energy: -121.376
Base-Backbone interact. energy: -0.456
local terms energy: -133.166588
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -30.164
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -406.700082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.700082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.330209 (E_RNA)
where:
Base-Base interactions energy: -286.557
where: short stacking energy: -115.585
Base-Backbone interact. energy: -0.371
local terms energy: -123.403040
where:
bonds (distance) C4'-P energy: -26.854
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -24.842
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -26.905
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -406.477956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.477956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.540760 (E_RNA)
where:
Base-Base interactions energy: -291.376
where: short stacking energy: -114.101
Base-Backbone interact. energy: 0.753
local terms energy: -117.918097
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -21.877
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -31.863
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -349.662526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.662526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.437605 (E_RNA)
where:
Base-Base interactions energy: -242.030
where: short stacking energy: -84.628
Base-Backbone interact. energy: -0.246
local terms energy: -111.162083
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -13.998
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -281.442272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.442272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.984267 (E_RNA)
where:
Base-Base interactions energy: -198.421
where: short stacking energy: -86.642
Base-Backbone interact. energy: 0.704
local terms energy: -98.267672
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -25.310
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -19.534
Dist. restrs. and SS energy: 14.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -534.259042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.259042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.027442 (E_RNA)
where:
Base-Base interactions energy: -387.758
where: short stacking energy: -164.311
Base-Backbone interact. energy: -0.214
local terms energy: -148.055302
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -483.225109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.225109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.334937 (E_RNA)
where:
Base-Base interactions energy: -337.828
where: short stacking energy: -144.989
Base-Backbone interact. energy: -0.518
local terms energy: -144.988852
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -39.221
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -460.837347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.837347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.046784 (E_RNA)
where:
Base-Base interactions energy: -346.593
where: short stacking energy: -127.999
Base-Backbone interact. energy: 1.100
local terms energy: -116.061149
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -16.115
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -31.659
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -435.834454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.834454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.587938 (E_RNA)
where:
Base-Base interactions energy: -306.626
where: short stacking energy: -131.566
Base-Backbone interact. energy: -0.364
local terms energy: -130.598012
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -34.497
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -427.183215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.183215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.015128 (E_RNA)
where:
Base-Base interactions energy: -302.443
where: short stacking energy: -117.137
Base-Backbone interact. energy: -0.422
local terms energy: -128.380231
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -24.199
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -31.369
Dist. restrs. and SS energy: 3.832 (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: 7
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -387.149911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.149911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.015302 (E_RNA)
where:
Base-Base interactions energy: -274.826
where: short stacking energy: -108.701
Base-Backbone interact. energy: 3.026
local terms energy: -117.215027
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -21.028
flat angles P-C4'-P energy: -18.378
tors. eta vs tors. theta energy: -25.173
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -342.613246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.613246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.714112 (E_RNA)
where:
Base-Base interactions energy: -237.322
where: short stacking energy: -94.959
Base-Backbone interact. energy: -1.175
local terms energy: -108.217934
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -16.632
tors. eta vs tors. theta energy: -23.862
Dist. restrs. and SS energy: 4.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -299.762089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.646064 (E_RNA)
where:
Base-Base interactions energy: -227.337
where: short stacking energy: -106.621
Base-Backbone interact. energy: 1.409
local terms energy: -83.718621
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -11.725
flat angles C4'-P-C4' energy: -23.018
flat angles P-C4'-P energy: -11.947
tors. eta vs tors. theta energy: -19.428
Dist. restrs. and SS energy: 9.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -539.313476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.313476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.526096 (E_RNA)
where:
Base-Base interactions energy: -385.374
where: short stacking energy: -165.617
Base-Backbone interact. energy: -0.656
local terms energy: -154.496325
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -31.565
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -488.779244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.779244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.017955 (E_RNA)
where:
Base-Base interactions energy: -342.594
where: short stacking energy: -152.659
Base-Backbone interact. energy: -0.327
local terms energy: -146.096987
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -38.001
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -474.100819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.100819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.530115 (E_RNA)
where:
Base-Base interactions energy: -331.164
where: short stacking energy: -139.682
Base-Backbone interact. energy: -0.776
local terms energy: -144.614178
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -29.431
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -32.559
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -401.925374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.925374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.468121 (E_RNA)
where:
Base-Base interactions energy: -286.359
where: short stacking energy: -113.564
Base-Backbone interact. energy: -0.568
local terms energy: -119.541271
where:
bonds (distance) C4'-P energy: -22.909
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -24.527
flat angles P-C4'-P energy: -16.413
tors. eta vs tors. theta energy: -32.439
Dist. restrs. and SS energy: 4.543 (S_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: 290
Temperature: 1.157143
Total energy: -447.093137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.093137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.803701 (E_RNA)
where:
Base-Base interactions energy: -322.246
where: short stacking energy: -128.597
Base-Backbone interact. energy: 0.198
local terms energy: -127.755457
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -29.106
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -404.876318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.876318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.134218 (E_RNA)
where:
Base-Base interactions energy: -281.222
where: short stacking energy: -112.769
Base-Backbone interact. energy: -0.647
local terms energy: -127.264639
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -32.039
Dist. restrs. and SS energy: 4.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -334.492105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.492105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.022452 (E_RNA)
where:
Base-Base interactions energy: -250.086
where: short stacking energy: -97.895
Base-Backbone interact. energy: -0.609
local terms energy: -92.327056
where:
bonds (distance) C4'-P energy: -27.690
bonds (distance) P-C4' energy: -12.168
flat angles C4'-P-C4' energy: -21.539
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -13.530
Dist. restrs. and SS energy: 8.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -283.240072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.240072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.552929 (E_RNA)
where:
Base-Base interactions energy: -209.776
where: short stacking energy: -103.424
Base-Backbone interact. energy: -0.720
local terms energy: -87.056884
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -16.802
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -13.994
Dist. restrs. and SS energy: 14.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -535.226819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.226819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.867606 (E_RNA)
where:
Base-Base interactions energy: -375.272
where: short stacking energy: -153.591
Base-Backbone interact. energy: -0.631
local terms energy: -160.964172
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -47.750
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -489.234657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.234657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.552173 (E_RNA)
where:
Base-Base interactions energy: -341.633
where: short stacking energy: -143.758
Base-Backbone interact. energy: -0.184
local terms energy: -147.735774
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -33.541
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -36.312
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -475.789317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.789317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.063238 (E_RNA)
where:
Base-Base interactions energy: -338.051
where: short stacking energy: -125.892
Base-Backbone interact. energy: -1.545
local terms energy: -137.811524
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -32.298
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -451.899932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.899932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.988276 (E_RNA)
where:
Base-Base interactions energy: -322.445
where: short stacking energy: -130.414
Base-Backbone interact. energy: -0.344
local terms energy: -132.781840
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -27.932
Dist. restrs. and SS energy: 3.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -396.356042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.356042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.639165 (E_RNA)
where:
Base-Base interactions energy: -288.281
where: short stacking energy: -117.783
Base-Backbone interact. energy: -1.298
local terms energy: -111.060217
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -19.714
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -27.820
Dist. restrs. and SS energy: 4.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -398.558412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.558412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.099410 (E_RNA)
where:
Base-Base interactions energy: -281.861
where: short stacking energy: -113.531
Base-Backbone interact. energy: -0.237
local terms energy: -120.387556
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -15.288
tors. eta vs tors. theta energy: -30.567
Dist. restrs. and SS energy: 3.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -351.545289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.545289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.373949 (E_RNA)
where:
Base-Base interactions energy: -245.513
where: short stacking energy: -90.859
Base-Backbone interact. energy: -1.489
local terms energy: -109.371185
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -25.591
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 4.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -308.153998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.153998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.794030 (E_RNA)
where:
Base-Base interactions energy: -201.528
where: short stacking energy: -84.826
Base-Backbone interact. energy: -0.704
local terms energy: -118.562905
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -20.878
Dist. restrs. and SS energy: 12.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -540.559801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.559801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.147376 (E_RNA)
where:
Base-Base interactions energy: -378.543
where: short stacking energy: -156.853
Base-Backbone interact. energy: -0.008
local terms energy: -163.596456
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -28.693
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -495.685845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.685845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.206186 (E_RNA)
where:
Base-Base interactions energy: -350.944
where: short stacking energy: -142.245
Base-Backbone interact. energy: -0.645
local terms energy: -144.617281
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -41.709
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -474.651703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.888614 (E_RNA)
where:
Base-Base interactions energy: -342.000
where: short stacking energy: -128.411
Base-Backbone interact. energy: -0.717
local terms energy: -133.348827
where:
bonds (distance) C4'-P energy: -21.902
bonds (distance) P-C4' energy: -31.342
flat angles C4'-P-C4' energy: -30.312
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -33.008
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -458.804349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.804349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.863607 (E_RNA)
where:
Base-Base interactions energy: -326.238
where: short stacking energy: -121.572
Base-Backbone interact. energy: 0.007
local terms energy: -133.633377
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -15.832
tors. eta vs tors. theta energy: -35.511
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -399.112728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.112728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.480099 (E_RNA)
where:
Base-Base interactions energy: -283.553
where: short stacking energy: -115.967
Base-Backbone interact. energy: -1.329
local terms energy: -115.598122
where:
bonds (distance) C4'-P energy: -12.133
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -25.162
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -30.209
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -395.690194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.690194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.218283 (E_RNA)
where:
Base-Base interactions energy: -280.021
where: short stacking energy: -108.464
Base-Backbone interact. energy: -0.627
local terms energy: -121.569783
where:
bonds (distance) C4'-P energy: -24.121
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -24.879
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -29.650
Dist. restrs. and SS energy: 6.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -365.413930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.413930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.434392 (E_RNA)
where:
Base-Base interactions energy: -251.485
where: short stacking energy: -94.986
Base-Backbone interact. energy: 0.222
local terms energy: -118.171432
where:
bonds (distance) C4'-P energy: -20.541
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -22.710
Dist. restrs. and SS energy: 4.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -352.836155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.836155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.083822 (E_RNA)
where:
Base-Base interactions energy: -259.891
where: short stacking energy: -103.463
Base-Backbone interact. energy: -0.365
local terms energy: -97.827857
where:
bonds (distance) C4'-P energy: -22.908
bonds (distance) P-C4' energy: -19.716
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -9.031
tors. eta vs tors. theta energy: -21.755
Dist. restrs. and SS energy: 5.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -536.405737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.405737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.614887 (E_RNA)
where:
Base-Base interactions energy: -386.965
where: short stacking energy: -158.729
Base-Backbone interact. energy: -0.015
local terms energy: -152.635073
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -26.301
tors. eta vs tors. theta energy: -46.657
Dist. restrs. and SS energy: 3.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -490.852007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.852007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.987232 (E_RNA)
where:
Base-Base interactions energy: -348.874
where: short stacking energy: -141.183
Base-Backbone interact. energy: -1.067
local terms energy: -141.045742
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -19.712
flat angles C4'-P-C4' energy: -32.863
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -40.473
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -483.311931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.311931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.648382 (E_RNA)
where:
Base-Base interactions energy: -351.333
where: short stacking energy: -139.468
Base-Backbone interact. energy: 0.341
local terms energy: -133.656498
where:
bonds (distance) C4'-P energy: -23.414
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -32.836
Dist. restrs. and SS energy: 1.336 (S_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: 293
Temperature: 1.092857
Total energy: -446.603673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.603673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.970453 (E_RNA)
where:
Base-Base interactions energy: -315.395
where: short stacking energy: -130.368
Base-Backbone interact. energy: -0.502
local terms energy: -133.073511
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -31.717
flat angles C4'-P-C4' energy: -25.229
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -35.554
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -393.239114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.239114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.129475 (E_RNA)
where:
Base-Base interactions energy: -282.124
where: short stacking energy: -115.890
Base-Backbone interact. energy: -0.318
local terms energy: -117.462032
where:
bonds (distance) C4'-P energy: -20.540
bonds (distance) P-C4' energy: -22.157
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -18.018
tors. eta vs tors. theta energy: -29.452
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.774 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -350.661842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.661842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.990351 (E_RNA)
where:
Base-Base interactions energy: -259.952
where: short stacking energy: -92.913
Base-Backbone interact. energy: 0.086
local terms energy: -96.123670
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -22.950
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -15.815
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -357.038733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.038733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.050109 (E_RNA)
where:
Base-Base interactions energy: -254.432
where: short stacking energy: -96.088
Base-Backbone interact. energy: -0.191
local terms energy: -109.427280
where:
bonds (distance) C4'-P energy: -18.043
bonds (distance) P-C4' energy: -20.508
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -21.269
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -324.482402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.482402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.033354 (E_RNA)
where:
Base-Base interactions energy: -224.793
where: short stacking energy: -86.712
Base-Backbone interact. energy: -1.042
local terms energy: -106.198197
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -25.406
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -26.403
Dist. restrs. and SS energy: 7.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -554.388356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.388356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.605606 (E_RNA)
where:
Base-Base interactions energy: -394.651
where: short stacking energy: -168.309
Base-Backbone interact. energy: -0.002
local terms energy: -162.327915
where:
bonds (distance) C4'-P energy: -31.161
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -26.377
tors. eta vs tors. theta energy: -45.406
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -504.274307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.274307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.641597 (E_RNA)
where:
Base-Base interactions energy: -363.858
where: short stacking energy: -153.987
Base-Backbone interact. energy: -0.235
local terms energy: -140.548784
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -37.972
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -475.996676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.610067 (E_RNA)
where:
Base-Base interactions energy: -335.073
where: short stacking energy: -133.942
Base-Backbone interact. energy: -0.670
local terms energy: -140.886340
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -31.050
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -450.505637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.505637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.970745 (E_RNA)
where:
Base-Base interactions energy: -317.903
where: short stacking energy: -122.890
Base-Backbone interact. energy: -0.022
local terms energy: -135.045246
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -29.478
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -35.142
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -396.025209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.025209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.768011 (E_RNA)
where:
Base-Base interactions energy: -269.625
where: short stacking energy: -108.212
Base-Backbone interact. energy: -0.039
local terms energy: -131.103566
where:
bonds (distance) C4'-P energy: -23.038
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -32.439
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -380.792661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.792661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.877353 (E_RNA)
where:
Base-Base interactions energy: -274.594
where: short stacking energy: -105.558
Base-Backbone interact. energy: -1.809
local terms energy: -105.474852
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -22.276
flat angles C4'-P-C4' energy: -24.869
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: -19.308
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -361.897624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.897624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.659407 (E_RNA)
where:
Base-Base interactions energy: -244.961
where: short stacking energy: -99.060
Base-Backbone interact. energy: -0.085
local terms energy: -119.612914
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -23.085
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -351.648680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.648680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.692667 (E_RNA)
where:
Base-Base interactions energy: -258.969
where: short stacking energy: -100.014
Base-Backbone interact. energy: 0.083
local terms energy: -99.806513
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -21.871
flat angles P-C4'-P energy: -14.300
tors. eta vs tors. theta energy: -21.757
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -550.969523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.969523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.501729 (E_RNA)
where:
Base-Base interactions energy: -398.605
where: short stacking energy: -166.659
Base-Backbone interact. energy: -0.311
local terms energy: -153.585135
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -30.900
flat angles C4'-P-C4' energy: -27.775
flat angles P-C4'-P energy: -26.250
tors. eta vs tors. theta energy: -47.950
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -487.042687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.042687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.992396 (E_RNA)
where:
Base-Base interactions energy: -348.189
where: short stacking energy: -141.375
Base-Backbone interact. energy: 0.871
local terms energy: -140.760423
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -30.177
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -497.277108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.718586 (E_RNA)
where:
Base-Base interactions energy: -352.684
where: short stacking energy: -140.492
Base-Backbone interact. energy: -0.298
local terms energy: -144.736821
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -40.123
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -473.527709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.965206 (E_RNA)
where:
Base-Base interactions energy: -339.302
where: short stacking energy: -138.728
Base-Backbone interact. energy: -0.355
local terms energy: -135.309165
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -37.778
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -413.472164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.472164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.430888 (E_RNA)
where:
Base-Base interactions energy: -300.171
where: short stacking energy: -128.663
Base-Backbone interact. energy: -0.372
local terms energy: -114.888305
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -25.105
Dist. restrs. and SS energy: 1.959 (S_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: 295
Temperature: 1.221429
Total energy: -378.966892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.966892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.781553 (E_RNA)
where:
Base-Base interactions energy: -262.485
where: short stacking energy: -101.945
Base-Backbone interact. energy: -0.841
local terms energy: -119.455604
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -27.395
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -22.724
Dist. restrs. and SS energy: 3.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -354.932798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.932798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.294940 (E_RNA)
where:
Base-Base interactions energy: -254.836
where: short stacking energy: -103.011
Base-Backbone interact. energy: 0.554
local terms energy: -102.013013
where:
bonds (distance) C4'-P energy: -19.324
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -25.377
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -338.141076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.141076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.272295 (E_RNA)
where:
Base-Base interactions energy: -236.259
where: short stacking energy: -87.065
Base-Backbone interact. energy: -0.552
local terms energy: -104.461063
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -19.771
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -19.683
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -531.045268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.045268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.680628 (E_RNA)
where:
Base-Base interactions energy: -373.176
where: short stacking energy: -153.826
Base-Backbone interact. energy: -0.011
local terms energy: -159.492993
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -47.588
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -480.294384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.294384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.683147 (E_RNA)
where:
Base-Base interactions energy: -341.129
where: short stacking energy: -133.290
Base-Backbone interact. energy: 0.417
local terms energy: -139.974403
where:
bonds (distance) C4'-P energy: -30.832
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -36.001
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -487.317818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.317818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.609148 (E_RNA)
where:
Base-Base interactions energy: -346.167
where: short stacking energy: -145.604
Base-Backbone interact. energy: -0.760
local terms energy: -140.682153
where:
bonds (distance) C4'-P energy: -24.858
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -29.828
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -41.959
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -454.459255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.459255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.004413 (E_RNA)
where:
Base-Base interactions energy: -330.355
where: short stacking energy: -141.591
Base-Backbone interact. energy: -0.827
local terms energy: -124.822349
where:
bonds (distance) C4'-P energy: -22.308
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -33.310
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -399.958069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.958069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.090942 (E_RNA)
where:
Base-Base interactions energy: -263.426
where: short stacking energy: -108.830
Base-Backbone interact. energy: -0.265
local terms energy: -140.400155
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -29.636
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -421.471395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.471395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.208757 (E_RNA)
where:
Base-Base interactions energy: -301.781
where: short stacking energy: -128.311
Base-Backbone interact. energy: 2.315
local terms energy: -122.742894
where:
bonds (distance) C4'-P energy: -22.814
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -28.070
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -366.698099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.698099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.638959 (E_RNA)
where:
Base-Base interactions energy: -281.875
where: short stacking energy: -110.798
Base-Backbone interact. energy: 2.189
local terms energy: -87.952925
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -9.939
flat angles C4'-P-C4' energy: -21.479
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -22.173
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -330.850974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.850974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.490341 (E_RNA)
where:
Base-Base interactions energy: -234.926
where: short stacking energy: -88.232
Base-Backbone interact. energy: 1.249
local terms energy: -99.813083
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -18.167
flat angles P-C4'-P energy: -19.670
tors. eta vs tors. theta energy: -19.720
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -546.020516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.020516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.536496 (E_RNA)
where:
Base-Base interactions energy: -389.435
where: short stacking energy: -164.285
Base-Backbone interact. energy: -0.807
local terms energy: -157.294621
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -489.766613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.766613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.251174 (E_RNA)
where:
Base-Base interactions energy: -345.845
where: short stacking energy: -143.155
Base-Backbone interact. energy: -0.425
local terms energy: -143.981584
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -38.861
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -463.916041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.916041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.949499 (E_RNA)
where:
Base-Base interactions energy: -334.743
where: short stacking energy: -134.115
Base-Backbone interact. energy: -0.380
local terms energy: -129.826423
where:
bonds (distance) C4'-P energy: -20.051
bonds (distance) P-C4' energy: -26.362
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -31.957
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -471.089076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.089076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.148047 (E_RNA)
where:
Base-Base interactions energy: -346.568
where: short stacking energy: -136.339
Base-Backbone interact. energy: -0.950
local terms energy: -125.630507
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -35.341
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -430.397981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.397981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.206244 (E_RNA)
where:
Base-Base interactions energy: -299.570
where: short stacking energy: -114.599
Base-Backbone interact. energy: -0.330
local terms energy: -131.306527
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -27.436
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -403.187677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.187677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.201259 (E_RNA)
where:
Base-Base interactions energy: -280.199
where: short stacking energy: -120.754
Base-Backbone interact. energy: -1.128
local terms energy: -123.874601
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -7.539
tors. eta vs tors. theta energy: -30.188
Dist. restrs. and SS energy: 2.014 (S_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: 297
Temperature: 1.285714
Total energy: -371.228726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.228726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.091889 (E_RNA)
where:
Base-Base interactions energy: -243.412
where: short stacking energy: -95.798
Base-Backbone interact. energy: -0.929
local terms energy: -128.750581
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -25.766
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -325.868480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.868480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.999680 (E_RNA)
where:
Base-Base interactions energy: -226.258
where: short stacking energy: -85.608
Base-Backbone interact. energy: -0.003
local terms energy: -103.738851
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -22.904
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -19.876
Dist. restrs. and SS energy: 4.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -498.887254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.887254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.028249 (E_RNA)
where:
Base-Base interactions energy: -342.376
where: short stacking energy: -145.694
Base-Backbone interact. energy: -0.319
local terms energy: -158.055558
where:
bonds (distance) C4'-P energy: -32.447
bonds (distance) P-C4' energy: -34.526
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -41.290
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -534.092146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.092146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.367826 (E_RNA)
where:
Base-Base interactions energy: -382.674
where: short stacking energy: -164.932
Base-Backbone interact. energy: -0.123
local terms energy: -153.571129
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -45.418
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -466.949621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.949621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.992446 (E_RNA)
where:
Base-Base interactions energy: -348.962
where: short stacking energy: -122.307
Base-Backbone interact. energy: 0.344
local terms energy: -118.373651
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -28.008
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -449.287692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.287692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.279866 (E_RNA)
where:
Base-Base interactions energy: -328.072
where: short stacking energy: -124.663
Base-Backbone interact. energy: -0.552
local terms energy: -122.689193
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -21.656
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -31.561
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -390.995478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.995478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.869740 (E_RNA)
where:
Base-Base interactions energy: -273.671
where: short stacking energy: -112.228
Base-Backbone interact. energy: -0.303
local terms energy: -117.895916
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -24.294
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: -28.770
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -390.449143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.449143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.528404 (E_RNA)
where:
Base-Base interactions energy: -279.195
where: short stacking energy: -117.444
Base-Backbone interact. energy: -1.117
local terms energy: -113.949309
where:
bonds (distance) C4'-P energy: -17.930
bonds (distance) P-C4' energy: -28.970
flat angles C4'-P-C4' energy: -20.551
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -25.293
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -350.186026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.186026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.622415 (E_RNA)
where:
Base-Base interactions energy: -255.952
where: short stacking energy: -90.174
Base-Backbone interact. energy: 4.525
local terms energy: -104.195592
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -18.608
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -22.899
Dist. restrs. and SS energy: 5.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -347.913584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.913584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.322005 (E_RNA)
where:
Base-Base interactions energy: -237.212
where: short stacking energy: -95.762
Base-Backbone interact. energy: -1.022
local terms energy: -111.088183
where:
bonds (distance) C4'-P energy: -22.719
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -16.660
tors. eta vs tors. theta energy: -17.765
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -509.373453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.373453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.871176 (E_RNA)
where:
Base-Base interactions energy: -346.032
where: short stacking energy: -139.769
Base-Backbone interact. energy: -0.156
local terms energy: -163.683576
where:
bonds (distance) C4'-P energy: -33.011
bonds (distance) P-C4' energy: -31.846
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -40.394
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -520.892543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.892543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.855603 (E_RNA)
where:
Base-Base interactions energy: -378.899
where: short stacking energy: -155.315
Base-Backbone interact. energy: -0.090
local terms energy: -143.867224
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -41.093
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -475.092707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.092707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.457432 (E_RNA)
where:
Base-Base interactions energy: -343.746
where: short stacking energy: -132.587
Base-Backbone interact. energy: 2.181
local terms energy: -133.893204
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -22.693
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -28.837
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -467.373999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.373999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.924228 (E_RNA)
where:
Base-Base interactions energy: -342.275
where: short stacking energy: -136.359
Base-Backbone interact. energy: -0.095
local terms energy: -126.554180
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -31.769
flat angles C4'-P-C4' energy: -25.606
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -34.271
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -400.590395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.590395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.017285 (E_RNA)
where:
Base-Base interactions energy: -274.093
where: short stacking energy: -114.646
Base-Backbone interact. energy: -1.080
local terms energy: -127.844627
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -30.471
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -364.715987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.715987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.976094 (E_RNA)
where:
Base-Base interactions energy: -268.150
where: short stacking energy: -103.551
Base-Backbone interact. energy: -0.457
local terms energy: -101.369523
where:
bonds (distance) C4'-P energy: -22.263
bonds (distance) P-C4' energy: -20.397
flat angles C4'-P-C4' energy: -19.508
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -23.051
Dist. restrs. and SS energy: 5.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -376.723771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.723771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.657435 (E_RNA)
where:
Base-Base interactions energy: -263.441
where: short stacking energy: -105.921
Base-Backbone interact. energy: -1.163
local terms energy: -115.053893
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -23.572
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -359.069291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.069291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.574859 (E_RNA)
where:
Base-Base interactions energy: -249.534
where: short stacking energy: -93.514
Base-Backbone interact. energy: 0.064
local terms energy: -111.104097
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -21.486
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -22.327
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -534.263791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.263791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.750108 (E_RNA)
where:
Base-Base interactions energy: -378.173
where: short stacking energy: -148.931
Base-Backbone interact. energy: -0.004
local terms energy: -157.573773
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -43.748
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -497.421239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.421239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.964986 (E_RNA)
where:
Base-Base interactions energy: -355.785
where: short stacking energy: -144.293
Base-Backbone interact. energy: -0.159
local terms energy: -142.115184
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -37.830
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -493.785500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.410304 (E_RNA)
where:
Base-Base interactions energy: -357.739
where: short stacking energy: -146.310
Base-Backbone interact. energy: -0.091
local terms energy: -137.580032
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -36.170
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -461.888921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.888921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.922879 (E_RNA)
where:
Base-Base interactions energy: -332.207
where: short stacking energy: -128.435
Base-Backbone interact. energy: 0.037
local terms energy: -130.752696
where:
bonds (distance) C4'-P energy: -21.378
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -18.484
tors. eta vs tors. theta energy: -29.041
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -422.727828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.727828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.543038 (E_RNA)
where:
Base-Base interactions energy: -307.832
where: short stacking energy: -117.351
Base-Backbone interact. energy: -1.361
local terms energy: -115.350375
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -23.252
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -28.347
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -375.383221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.383221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.370233 (E_RNA)
where:
Base-Base interactions energy: -257.421
where: short stacking energy: -104.864
Base-Backbone interact. energy: -0.206
local terms energy: -121.742942
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -22.638
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -25.031
Dist. restrs. and SS energy: 3.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -350.878586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.878586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.464898 (E_RNA)
where:
Base-Base interactions energy: -246.880
where: short stacking energy: -92.470
Base-Backbone interact. energy: -0.845
local terms energy: -104.739912
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -23.406
flat angles C4'-P-C4' energy: -23.437
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -12.577
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -387.081814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.040318 (E_RNA)
where:
Base-Base interactions energy: -269.846
where: short stacking energy: -99.932
Base-Backbone interact. energy: 0.219
local terms energy: -119.413223
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -22.982
flat angles C4'-P-C4' energy: -23.998
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -29.976
Dist. restrs. and SS energy: 1.959 (S_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: 301
Temperature: 0.900000
Total energy: -524.447217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.447217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.512550 (E_RNA)
where:
Base-Base interactions energy: -375.863
where: short stacking energy: -159.404
Base-Backbone interact. energy: 0.661
local terms energy: -150.994821
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -43.761
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -500.772304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.772304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.811607 (E_RNA)
where:
Base-Base interactions energy: -361.940
where: short stacking energy: -142.869
Base-Backbone interact. energy: -0.306
local terms energy: -140.566078
where:
bonds (distance) C4'-P energy: -33.197
bonds (distance) P-C4' energy: -23.026
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -37.480
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -486.226562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.226562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.385969 (E_RNA)
where:
Base-Base interactions energy: -338.541
where: short stacking energy: -135.686
Base-Backbone interact. energy: -0.522
local terms energy: -147.322647
where:
bonds (distance) C4'-P energy: -25.968
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -38.674
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -450.423412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.423412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.077218 (E_RNA)
where:
Base-Base interactions energy: -325.519
where: short stacking energy: -129.430
Base-Backbone interact. energy: 3.346
local terms energy: -129.417880
where:
bonds (distance) C4'-P energy: -20.036
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -30.615
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -408.023221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.598965 (E_RNA)
where:
Base-Base interactions energy: -296.412
where: short stacking energy: -108.556
Base-Backbone interact. energy: -0.774
local terms energy: -111.412439
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -22.005
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -21.725
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -370.119088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.119088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.928108 (E_RNA)
where:
Base-Base interactions energy: -256.521
where: short stacking energy: -113.006
Base-Backbone interact. energy: -0.100
local terms energy: -119.307365
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -20.297
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -29.689
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -333.801486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.801486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.563294 (E_RNA)
where:
Base-Base interactions energy: -241.655
where: short stacking energy: -103.116
Base-Backbone interact. energy: -0.376
local terms energy: -98.533090
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -21.264
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -21.818
Dist. restrs. and SS energy: 6.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -374.178534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.178534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.918882 (E_RNA)
where:
Base-Base interactions energy: -249.952
where: short stacking energy: -99.492
Base-Backbone interact. energy: 0.892
local terms energy: -127.858780
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -21.654
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -521.965003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.965003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.238754 (E_RNA)
where:
Base-Base interactions energy: -366.101
where: short stacking energy: -151.458
Base-Backbone interact. energy: -0.015
local terms energy: -157.122454
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -24.999
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -42.864
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -500.567143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.929198 (E_RNA)
where:
Base-Base interactions energy: -367.144
where: short stacking energy: -142.253
Base-Backbone interact. energy: 1.199
local terms energy: -135.983726
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -32.297
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -478.015299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.015299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.697005 (E_RNA)
where:
Base-Base interactions energy: -333.768
where: short stacking energy: -135.105
Base-Backbone interact. energy: -0.949
local terms energy: -143.979586
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -33.549
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -39.894
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -447.200896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.200896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.847475 (E_RNA)
where:
Base-Base interactions energy: -328.011
where: short stacking energy: -129.614
Base-Backbone interact. energy: -1.049
local terms energy: -120.404742
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -16.635
tors. eta vs tors. theta energy: -28.993
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -407.298208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.298208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.659920 (E_RNA)
where:
Base-Base interactions energy: -289.193
where: short stacking energy: -107.088
Base-Backbone interact. energy: -0.601
local terms energy: -118.866077
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -21.356
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -366.374585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.374585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.987627 (E_RNA)
where:
Base-Base interactions energy: -262.189
where: short stacking energy: -106.192
Base-Backbone interact. energy: -0.954
local terms energy: -106.844837
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -15.685
tors. eta vs tors. theta energy: -25.629
Dist. restrs. and SS energy: 3.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -342.147867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.147867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.079068 (E_RNA)
where:
Base-Base interactions energy: -241.901
where: short stacking energy: -101.438
Base-Backbone interact. energy: 1.845
local terms energy: -110.023446
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -20.386
Dist. restrs. and SS energy: 7.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -325.695254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.695254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.687587 (E_RNA)
where:
Base-Base interactions energy: -220.147
where: short stacking energy: -96.016
Base-Backbone interact. energy: -0.082
local terms energy: -109.458538
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -18.382
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -521.721814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.721814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.970847 (E_RNA)
where:
Base-Base interactions energy: -372.978
where: short stacking energy: -161.616
Base-Backbone interact. energy: -0.477
local terms energy: -149.825563
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -16.458
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -476.679055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.679055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.513097 (E_RNA)
where:
Base-Base interactions energy: -327.538
where: short stacking energy: -126.679
Base-Backbone interact. energy: -0.532
local terms energy: -149.443364
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -39.423
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -493.005065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.005065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.365157 (E_RNA)
where:
Base-Base interactions energy: -353.651
where: short stacking energy: -142.114
Base-Backbone interact. energy: -0.107
local terms energy: -140.879489
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -35.087
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -475.397359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.397359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.990660 (E_RNA)
where:
Base-Base interactions energy: -340.288
where: short stacking energy: -138.986
Base-Backbone interact. energy: 1.952
local terms energy: -138.855456
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -29.580
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -399.612705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.612705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.608226 (E_RNA)
where:
Base-Base interactions energy: -296.138
where: short stacking energy: -116.622
Base-Backbone interact. energy: 0.699
local terms energy: -105.169207
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -24.119
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -23.495
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -361.862526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.862526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.186503 (E_RNA)
where:
Base-Base interactions energy: -247.520
where: short stacking energy: -101.864
Base-Backbone interact. energy: -0.485
local terms energy: -118.181665
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -19.199
tors. eta vs tors. theta energy: -15.454
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -328.591950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.591950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.701479 (E_RNA)
where:
Base-Base interactions energy: -217.504
where: short stacking energy: -84.035
Base-Backbone interact. energy: -0.047
local terms energy: -116.150960
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -21.011
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -15.412
Dist. restrs. and SS energy: 5.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -344.292342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.292342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.070434 (E_RNA)
where:
Base-Base interactions energy: -248.132
where: short stacking energy: -100.804
Base-Backbone interact. energy: 1.417
local terms energy: -100.355275
where:
bonds (distance) C4'-P energy: -20.301
bonds (distance) P-C4' energy: -24.538
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -22.087
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -535.145150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.145150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.535723 (E_RNA)
where:
Base-Base interactions energy: -376.000
where: short stacking energy: -158.334
Base-Backbone interact. energy: -0.022
local terms energy: -160.514406
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -25.136
tors. eta vs tors. theta energy: -41.436
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -485.585239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.585239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.131413 (E_RNA)
where:
Base-Base interactions energy: -339.883
where: short stacking energy: -135.165
Base-Backbone interact. energy: 0.045
local terms energy: -146.293944
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -36.141
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -480.799761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.799761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.601177 (E_RNA)
where:
Base-Base interactions energy: -335.008
where: short stacking energy: -129.731
Base-Backbone interact. energy: -1.121
local terms energy: -145.472325
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -36.096
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -458.343033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.343033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.710928 (E_RNA)
where:
Base-Base interactions energy: -328.087
where: short stacking energy: -138.713
Base-Backbone interact. energy: -1.071
local terms energy: -130.552259
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -25.476
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -34.723
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -422.388368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.388368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.826705 (E_RNA)
where:
Base-Base interactions energy: -306.810
where: short stacking energy: -123.537
Base-Backbone interact. energy: -1.777
local terms energy: -114.239942
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -10.867
tors. eta vs tors. theta energy: -23.918
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -363.673352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.421994 (E_RNA)
where:
Base-Base interactions energy: -255.989
where: short stacking energy: -103.381
Base-Backbone interact. energy: 0.096
local terms energy: -112.529623
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -22.625
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -16.587
Dist. restrs. and SS energy: 4.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -340.223032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.223032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.984846 (E_RNA)
where:
Base-Base interactions energy: -244.566
where: short stacking energy: -103.063
Base-Backbone interact. energy: -1.183
local terms energy: -104.236474
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -19.823
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -17.319
Dist. restrs. and SS energy: 9.762 (S_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: 304
Temperature: 1.350000
Total energy: -357.845348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.845348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.651766 (E_RNA)
where:
Base-Base interactions energy: -265.995
where: short stacking energy: -101.876
Base-Backbone interact. energy: -1.595
local terms energy: -93.061081
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -16.017
flat angles C4'-P-C4' energy: -22.467
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -28.344
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -535.641630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.641630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.878455 (E_RNA)
where:
Base-Base interactions energy: -389.490
where: short stacking energy: -154.630
Base-Backbone interact. energy: -0.360
local terms energy: -147.027984
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -25.942
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -42.148
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -488.777776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.777776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.949847 (E_RNA)
where:
Base-Base interactions energy: -343.919
where: short stacking energy: -131.941
Base-Backbone interact. energy: 0.137
local terms energy: -145.168116
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -30.589
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -35.071
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -485.415968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.415968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.434433 (E_RNA)
where:
Base-Base interactions energy: -336.321
where: short stacking energy: -139.226
Base-Backbone interact. energy: -0.069
local terms energy: -149.044538
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -42.777
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -457.090888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.090888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.986131 (E_RNA)
where:
Base-Base interactions energy: -321.606
where: short stacking energy: -131.746
Base-Backbone interact. energy: -0.115
local terms energy: -137.264625
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -37.402
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -411.981938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.981938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.513874 (E_RNA)
where:
Base-Base interactions energy: -289.693
where: short stacking energy: -108.534
Base-Backbone interact. energy: -1.095
local terms energy: -121.725371
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -26.157
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -368.788455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.788455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.902333 (E_RNA)
where:
Base-Base interactions energy: -257.769
where: short stacking energy: -106.336
Base-Backbone interact. energy: -0.813
local terms energy: -113.320025
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -24.661
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -20.867
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -341.880308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.880308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.180717 (E_RNA)
where:
Base-Base interactions energy: -242.035
where: short stacking energy: -102.660
Base-Backbone interact. energy: -0.002
local terms energy: -107.144122
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -21.304
flat angles P-C4'-P energy: -7.773
tors. eta vs tors. theta energy: -20.838
Dist. restrs. and SS energy: 7.300 (S_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: 305
Temperature: 1.350000
Total energy: -383.222544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.222544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.511240 (E_RNA)
where:
Base-Base interactions energy: -277.982
where: short stacking energy: -104.678
Base-Backbone interact. energy: -0.343
local terms energy: -108.186091
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -23.366
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -27.120
Dist. restrs. and SS energy: 3.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -549.720929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.720929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.115312 (E_RNA)
where:
Base-Base interactions energy: -396.030
where: short stacking energy: -160.931
Base-Backbone interact. energy: -0.744
local terms energy: -154.341261
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -40.927
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -488.213969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.213969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.377559 (E_RNA)
where:
Base-Base interactions energy: -353.060
where: short stacking energy: -136.218
Base-Backbone interact. energy: -0.446
local terms energy: -135.143910
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -34.089
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -469.135979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.135979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.186697 (E_RNA)
where:
Base-Base interactions energy: -334.931
where: short stacking energy: -145.750
Base-Backbone interact. energy: -0.037
local terms energy: -134.218812
where:
bonds (distance) C4'-P energy: -25.062
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -41.656
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -429.714503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.714503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.830651 (E_RNA)
where:
Base-Base interactions energy: -304.195
where: short stacking energy: -122.042
Base-Backbone interact. energy: 0.378
local terms energy: -127.013818
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -20.497
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -16.449
tors. eta vs tors. theta energy: -33.133
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -431.780839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.780839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.074751 (E_RNA)
where:
Base-Base interactions energy: -307.384
where: short stacking energy: -117.184
Base-Backbone interact. energy: -1.397
local terms energy: -123.293682
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -25.827
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -375.103381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.103381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.732401 (E_RNA)
where:
Base-Base interactions energy: -258.112
where: short stacking energy: -110.932
Base-Backbone interact. energy: -1.999
local terms energy: -117.622012
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -21.706
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -17.596
tors. eta vs tors. theta energy: -30.334
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -398.685464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.685464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.063757 (E_RNA)
where:
Base-Base interactions energy: -285.323
where: short stacking energy: -114.460
Base-Backbone interact. energy: -0.089
local terms energy: -120.652109
where:
bonds (distance) C4'-P energy: -22.614
bonds (distance) P-C4' energy: -24.007
flat angles C4'-P-C4' energy: -24.900
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -32.196
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -316.665012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.665012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.944168 (E_RNA)
where:
Base-Base interactions energy: -221.024
where: short stacking energy: -89.362
Base-Backbone interact. energy: 0.249
local terms energy: -110.169882
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -24.834
flat angles P-C4'-P energy: -16.159
tors. eta vs tors. theta energy: -16.032
Dist. restrs. and SS energy: 14.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -545.318325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.318325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.328190 (E_RNA)
where:
Base-Base interactions energy: -391.311
where: short stacking energy: -164.609
Base-Backbone interact. energy: -0.111
local terms energy: -154.906338
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -33.085
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -484.368353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.368353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.871623 (E_RNA)
where:
Base-Base interactions energy: -352.371
where: short stacking energy: -138.361
Base-Backbone interact. energy: -2.424
local terms energy: -133.229566
where:
bonds (distance) C4'-P energy: -20.376
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -34.307
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -471.526976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.526976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.158149 (E_RNA)
where:
Base-Base interactions energy: -323.519
where: short stacking energy: -138.836
Base-Backbone interact. energy: -0.312
local terms energy: -149.094064
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -28.938
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -40.690
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -419.666925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.666925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.798536 (E_RNA)
where:
Base-Base interactions energy: -292.907
where: short stacking energy: -117.942
Base-Backbone interact. energy: -0.578
local terms energy: -127.313832
where:
bonds (distance) C4'-P energy: -23.480
bonds (distance) P-C4' energy: -33.310
flat angles C4'-P-C4' energy: -23.416
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -26.708
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -432.779761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.779761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.507902 (E_RNA)
where:
Base-Base interactions energy: -311.128
where: short stacking energy: -129.154
Base-Backbone interact. energy: 0.022
local terms energy: -127.402476
where:
bonds (distance) C4'-P energy: -18.359
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -33.206
Dist. restrs. and SS energy: 5.728 (S_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: 307
Temperature: 1.221429
Total energy: -404.180338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.180338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.082155 (E_RNA)
where:
Base-Base interactions energy: -296.242
where: short stacking energy: -115.130
Base-Backbone interact. energy: 0.619
local terms energy: -113.458927
where:
bonds (distance) C4'-P energy: -14.102
bonds (distance) P-C4' energy: -19.565
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -30.073
Dist. restrs. and SS energy: 4.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -366.806369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.806369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.995674 (E_RNA)
where:
Base-Base interactions energy: -249.979
where: short stacking energy: -105.942
Base-Backbone interact. energy: -0.515
local terms energy: -123.502224
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -24.246
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -23.775
Dist. restrs. and SS energy: 7.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -328.084153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.084153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.277504 (E_RNA)
where:
Base-Base interactions energy: -235.312
where: short stacking energy: -95.535
Base-Backbone interact. energy: -0.177
local terms energy: -99.789267
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -18.358
Dist. restrs. and SS energy: 7.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -537.446246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.446246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.817393 (E_RNA)
where:
Base-Base interactions energy: -390.729
where: short stacking energy: -161.913
Base-Backbone interact. energy: -0.107
local terms energy: -147.981341
where:
bonds (distance) C4'-P energy: -27.429
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -45.569
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -492.729064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.729064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.898405 (E_RNA)
where:
Base-Base interactions energy: -362.227
where: short stacking energy: -128.387
Base-Backbone interact. energy: -0.423
local terms energy: -133.817538
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -32.144
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.569 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -469.435419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.435419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.728238 (E_RNA)
where:
Base-Base interactions energy: -333.066
where: short stacking energy: -137.120
Base-Backbone interact. energy: -0.568
local terms energy: -136.094497
where:
bonds (distance) C4'-P energy: -22.670
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -39.078
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -434.616099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.616099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.724389 (E_RNA)
where:
Base-Base interactions energy: -318.117
where: short stacking energy: -128.179
Base-Backbone interact. energy: -1.405
local terms energy: -116.202070
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -22.513
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -29.705
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -427.307481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.307481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.562137 (E_RNA)
where:
Base-Base interactions energy: -310.445
where: short stacking energy: -126.246
Base-Backbone interact. energy: -0.222
local terms energy: -117.894926
where:
bonds (distance) C4'-P energy: -23.194
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -25.905
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -32.145
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -393.842964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.842964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.013361 (E_RNA)
where:
Base-Base interactions energy: -278.037
where: short stacking energy: -107.769
Base-Backbone interact. energy: -0.155
local terms energy: -119.820714
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -28.130
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -27.124
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -361.973192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.973192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.961396 (E_RNA)
where:
Base-Base interactions energy: -254.918
where: short stacking energy: -109.179
Base-Backbone interact. energy: -1.143
local terms energy: -113.900406
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -17.079
tors. eta vs tors. theta energy: -28.196
Dist. restrs. and SS energy: 7.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -335.690423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.561666 (E_RNA)
where:
Base-Base interactions energy: -247.780
where: short stacking energy: -97.908
Base-Backbone interact. energy: -0.837
local terms energy: -93.945356
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -23.423
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: -16.374
Dist. restrs. and SS energy: 6.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -530.539265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.539265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.851608 (E_RNA)
where:
Base-Base interactions energy: -386.895
where: short stacking energy: -163.747
Base-Backbone interact. energy: -0.698
local terms energy: -144.259027
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -18.848
tors. eta vs tors. theta energy: -42.332
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -480.520653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.520653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.629495 (E_RNA)
where:
Base-Base interactions energy: -340.945
where: short stacking energy: -141.183
Base-Backbone interact. energy: -0.233
local terms energy: -139.451225
where:
bonds (distance) C4'-P energy: -25.215
bonds (distance) P-C4' energy: -26.921
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -39.434
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -478.092209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.092209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.361202 (E_RNA)
where:
Base-Base interactions energy: -345.780
where: short stacking energy: -130.506
Base-Backbone interact. energy: -1.713
local terms energy: -133.515248
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -21.861
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -34.902
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -441.681203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.533084 (E_RNA)
where:
Base-Base interactions energy: -298.344
where: short stacking energy: -129.418
Base-Backbone interact. energy: -0.666
local terms energy: -145.522985
where:
bonds (distance) C4'-P energy: -25.520
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -38.465
Dist. restrs. and SS energy: 2.852 (S_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: 309
Temperature: 1.157143
Total energy: -433.671412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.671412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.972153 (E_RNA)
where:
Base-Base interactions energy: -299.756
where: short stacking energy: -118.532
Base-Backbone interact. energy: -0.752
local terms energy: -133.463623
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -23.196
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -30.624
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -412.940474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.940474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.453794 (E_RNA)
where:
Base-Base interactions energy: -295.205
where: short stacking energy: -117.736
Base-Backbone interact. energy: -0.758
local terms energy: -119.490734
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -24.584
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -28.297
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -357.182010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.182010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.979041 (E_RNA)
where:
Base-Base interactions energy: -242.947
where: short stacking energy: -102.509
Base-Backbone interact. energy: -1.154
local terms energy: -116.878712
where:
bonds (distance) C4'-P energy: -22.299
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -25.853
Dist. restrs. and SS energy: 3.797 (S_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: 309
Temperature: 1.350000
Total energy: -342.522191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.522191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.139102 (E_RNA)
where:
Base-Base interactions energy: -248.002
where: short stacking energy: -110.140
Base-Backbone interact. energy: 5.115
local terms energy: -104.252508
where:
bonds (distance) C4'-P energy: -10.917
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -11.287
tors. eta vs tors. theta energy: -27.510
Dist. restrs. and SS energy: 4.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -532.959583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.959583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.697731 (E_RNA)
where:
Base-Base interactions energy: -377.555
where: short stacking energy: -157.472
Base-Backbone interact. energy: -0.057
local terms energy: -157.085101
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -43.461
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -480.434745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.434745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.436926 (E_RNA)
where:
Base-Base interactions energy: -332.427
where: short stacking energy: -137.538
Base-Backbone interact. energy: -0.163
local terms energy: -147.846602
where:
bonds (distance) C4'-P energy: -30.146
bonds (distance) P-C4' energy: -30.501
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -36.318
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -474.909855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.163910 (E_RNA)
where:
Base-Base interactions energy: -338.650
where: short stacking energy: -143.349
Base-Backbone interact. energy: -1.843
local terms energy: -137.087733
where:
bonds (distance) C4'-P energy: -25.310
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -36.535
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -434.978975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.978975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.974680 (E_RNA)
where:
Base-Base interactions energy: -303.161
where: short stacking energy: -124.738
Base-Backbone interact. energy: 0.330
local terms energy: -134.143963
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -28.536
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -34.513
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -441.420664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.420664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.111268 (E_RNA)
where:
Base-Base interactions energy: -312.090
where: short stacking energy: -112.004
Base-Backbone interact. energy: -1.345
local terms energy: -128.676103
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -29.566
flat angles C4'-P-C4' energy: -23.097
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -29.866
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -422.252565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.252565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.751775 (E_RNA)
where:
Base-Base interactions energy: -300.538
where: short stacking energy: -113.104
Base-Backbone interact. energy: -0.165
local terms energy: -123.048638
where:
bonds (distance) C4'-P energy: -20.215
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -24.807
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -26.165
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -352.610881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.282982 (E_RNA)
where:
Base-Base interactions energy: -241.246
where: short stacking energy: -85.790
Base-Backbone interact. energy: 0.931
local terms energy: -120.967729
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -21.862
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -24.740
Dist. restrs. and SS energy: 8.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -327.543625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.543625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.085554 (E_RNA)
where:
Base-Base interactions energy: -227.397
where: short stacking energy: -94.472
Base-Backbone interact. energy: -0.451
local terms energy: -109.236791
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -16.076
Dist. restrs. and SS energy: 9.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -536.737026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.737026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.229997 (E_RNA)
where:
Base-Base interactions energy: -376.677
where: short stacking energy: -159.676
Base-Backbone interact. energy: -0.680
local terms energy: -160.873132
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -32.362
flat angles C4'-P-C4' energy: -35.930
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -42.589
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -474.774121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.774121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.954864 (E_RNA)
where:
Base-Base interactions energy: -342.983
where: short stacking energy: -138.998
Base-Backbone interact. energy: -0.250
local terms energy: -131.722500
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -34.901
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -473.480773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.480773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.771065 (E_RNA)
where:
Base-Base interactions energy: -336.273
where: short stacking energy: -137.540
Base-Backbone interact. energy: -1.512
local terms energy: -136.073888
where:
bonds (distance) C4'-P energy: -21.100
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -31.946
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -445.490803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.490803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.850968 (E_RNA)
where:
Base-Base interactions energy: -320.261
where: short stacking energy: -117.572
Base-Backbone interact. energy: -0.820
local terms energy: -124.770140
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -23.926
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -30.838
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -420.761433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.761433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.862610 (E_RNA)
where:
Base-Base interactions energy: -293.886
where: short stacking energy: -113.029
Base-Backbone interact. energy: 0.014
local terms energy: -129.990892
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -29.991
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -414.072939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.072939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.601852 (E_RNA)
where:
Base-Base interactions energy: -300.650
where: short stacking energy: -121.712
Base-Backbone interact. energy: 0.126
local terms energy: -117.078197
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -22.273
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -28.682
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -379.932766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.932766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.486867 (E_RNA)
where:
Base-Base interactions energy: -261.369
where: short stacking energy: -110.444
Base-Backbone interact. energy: -0.248
local terms energy: -125.869508
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -29.265
Dist. restrs. and SS energy: 7.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -335.612647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.612647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.255124 (E_RNA)
where:
Base-Base interactions energy: -246.377
where: short stacking energy: -104.517
Base-Backbone interact. energy: 0.117
local terms energy: -99.181133
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -18.538
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -9.246
tors. eta vs tors. theta energy: -21.379
Dist. restrs. and SS energy: 8.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -531.883782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.883782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.327729 (E_RNA)
where:
Base-Base interactions energy: -368.385
where: short stacking energy: -159.784
Base-Backbone interact. energy: -1.334
local terms energy: -163.609114
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -31.138
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -44.241
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -477.359737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.359737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.581639 (E_RNA)
where:
Base-Base interactions energy: -327.222
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.426
local terms energy: -149.934465
where:
bonds (distance) C4'-P energy: -31.718
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -40.067
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -462.076182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.076182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.299813 (E_RNA)
where:
Base-Base interactions energy: -332.807
where: short stacking energy: -136.363
Base-Backbone interact. energy: -0.447
local terms energy: -129.045360
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -18.613
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -34.963
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -469.038277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.282868 (E_RNA)
where:
Base-Base interactions energy: -331.725
where: short stacking energy: -124.907
Base-Backbone interact. energy: -0.094
local terms energy: -137.477252
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -32.676
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -441.563419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.563419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.484414 (E_RNA)
where:
Base-Base interactions energy: -319.224
where: short stacking energy: -119.845
Base-Backbone interact. energy: -1.867
local terms energy: -122.392687
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -24.722
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -30.606
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -410.406087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.406087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.436515 (E_RNA)
where:
Base-Base interactions energy: -288.831
where: short stacking energy: -109.484
Base-Backbone interact. energy: -1.213
local terms energy: -121.392780
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -23.973
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -348.083135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.083135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.595183 (E_RNA)
where:
Base-Base interactions energy: -237.130
where: short stacking energy: -83.384
Base-Backbone interact. energy: 0.436
local terms energy: -116.901861
where:
bonds (distance) C4'-P energy: -28.531
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -24.082
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -16.869
Dist. restrs. and SS energy: 5.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -318.273022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.273022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.448642 (E_RNA)
where:
Base-Base interactions energy: -222.026
where: short stacking energy: -80.289
Base-Backbone interact. energy: -1.876
local terms energy: -100.252830
where:
bonds (distance) C4'-P energy: -15.993
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -22.367
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -16.782
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -537.480885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.480885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.710866 (E_RNA)
where:
Base-Base interactions energy: -376.442
where: short stacking energy: -156.820
Base-Backbone interact. energy: -0.012
local terms energy: -162.257452
where:
bonds (distance) C4'-P energy: -29.350
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -46.129
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -489.806000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.806000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.910810 (E_RNA)
where:
Base-Base interactions energy: -339.646
where: short stacking energy: -144.288
Base-Backbone interact. energy: 0.522
local terms energy: -151.297194
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -27.678
tors. eta vs tors. theta energy: -38.595
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -469.446952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.446952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.619385 (E_RNA)
where:
Base-Base interactions energy: -333.810
where: short stacking energy: -133.578
Base-Backbone interact. energy: -0.082
local terms energy: -135.727318
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -36.580
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -438.961211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.961211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.438112 (E_RNA)
where:
Base-Base interactions energy: -321.255
where: short stacking energy: -117.988
Base-Backbone interact. energy: -0.739
local terms energy: -118.444027
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -21.316
flat angles C4'-P-C4' energy: -19.910
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -434.745910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.745910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.508351 (E_RNA)
where:
Base-Base interactions energy: -310.754
where: short stacking energy: -107.695
Base-Backbone interact. energy: -0.354
local terms energy: -125.802412
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -26.214
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -418.332027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.332027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.815458 (E_RNA)
where:
Base-Base interactions energy: -289.547
where: short stacking energy: -116.472
Base-Backbone interact. energy: -0.405
local terms energy: -131.863753
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -24.037
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -34.611
Dist. restrs. and SS energy: 3.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -343.224467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.224467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.225271 (E_RNA)
where:
Base-Base interactions energy: -247.786
where: short stacking energy: -105.269
Base-Backbone interact. energy: -0.152
local terms energy: -100.287163
where:
bonds (distance) C4'-P energy: -17.767
bonds (distance) P-C4' energy: -16.428
flat angles C4'-P-C4' energy: -24.338
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -25.851
Dist. restrs. and SS energy: 5.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -321.616109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.231883 (E_RNA)
where:
Base-Base interactions energy: -226.599
where: short stacking energy: -80.446
Base-Backbone interact. energy: -0.738
local terms energy: -98.894867
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -15.117
Dist. restrs. and SS energy: 4.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -544.633407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.633407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.687057 (E_RNA)
where:
Base-Base interactions energy: -389.375
where: short stacking energy: -160.787
Base-Backbone interact. energy: -0.330
local terms energy: -155.981805
where:
bonds (distance) C4'-P energy: -28.729
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -481.020424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.020424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.073958 (E_RNA)
where:
Base-Base interactions energy: -338.506
where: short stacking energy: -138.948
Base-Backbone interact. energy: -0.028
local terms energy: -142.539623
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -23.127
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -35.256
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -466.662827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.662827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.570759 (E_RNA)
where:
Base-Base interactions energy: -325.801
where: short stacking energy: -116.093
Base-Backbone interact. energy: -0.408
local terms energy: -141.362309
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -31.815
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -450.541728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.541728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.899666 (E_RNA)
where:
Base-Base interactions energy: -322.628
where: short stacking energy: -134.199
Base-Backbone interact. energy: -0.870
local terms energy: -128.401835
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -35.715
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -463.753553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.157552 (E_RNA)
where:
Base-Base interactions energy: -336.246
where: short stacking energy: -130.122
Base-Backbone interact. energy: -0.769
local terms energy: -128.517808
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -24.629
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -31.239
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -420.677815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.677815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.237935 (E_RNA)
where:
Base-Base interactions energy: -310.281
where: short stacking energy: -118.148
Base-Backbone interact. energy: -1.149
local terms energy: -111.807878
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -22.450
flat angles P-C4'-P energy: -10.390
tors. eta vs tors. theta energy: -37.612
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -358.939572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.778141 (E_RNA)
where:
Base-Base interactions energy: -253.575
where: short stacking energy: -103.029
Base-Backbone interact. energy: 0.853
local terms energy: -116.055483
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -22.605
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -22.927
Dist. restrs. and SS energy: 9.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -319.839516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.839516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.330477 (E_RNA)
where:
Base-Base interactions energy: -228.601
where: short stacking energy: -85.981
Base-Backbone interact. energy: -0.486
local terms energy: -92.243205
where:
bonds (distance) C4'-P energy: -19.924
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -19.562
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -13.507
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -526.627203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.627203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.614704 (E_RNA)
where:
Base-Base interactions energy: -381.623
where: short stacking energy: -152.498
Base-Backbone interact. energy: -0.038
local terms energy: -146.953843
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -27.136
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -41.767
Dist. restrs. and SS energy: 1.988 (S_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: 315
Temperature: 0.964286
Total energy: -480.763863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.763863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.909309 (E_RNA)
where:
Base-Base interactions energy: -335.614
where: short stacking energy: -141.579
Base-Backbone interact. energy: 0.522
local terms energy: -145.817073
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -41.332
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -460.593370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.593370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.102328 (E_RNA)
where:
Base-Base interactions energy: -330.265
where: short stacking energy: -126.812
Base-Backbone interact. energy: 1.475
local terms energy: -133.313027
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -31.535
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -452.482419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.482419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.718909 (E_RNA)
where:
Base-Base interactions energy: -325.719
where: short stacking energy: -134.618
Base-Backbone interact. energy: 0.044
local terms energy: -127.044420
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -15.068
tors. eta vs tors. theta energy: -32.563
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -443.675711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.290999 (E_RNA)
where:
Base-Base interactions energy: -310.561
where: short stacking energy: -130.410
Base-Backbone interact. energy: -0.928
local terms energy: -132.802769
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -12.620
tors. eta vs tors. theta energy: -34.562
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -410.225987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.225987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.905014 (E_RNA)
where:
Base-Base interactions energy: -298.735
where: short stacking energy: -120.731
Base-Backbone interact. energy: 0.756
local terms energy: -114.926149
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -10.462
tors. eta vs tors. theta energy: -30.022
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -341.933209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.933209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.032681 (E_RNA)
where:
Base-Base interactions energy: -235.365
where: short stacking energy: -92.923
Base-Backbone interact. energy: -1.073
local terms energy: -108.595091
where:
bonds (distance) C4'-P energy: -21.919
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -23.945
flat angles P-C4'-P energy: -15.237
tors. eta vs tors. theta energy: -20.827
Dist. restrs. and SS energy: 3.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -298.093447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.093447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.115670 (E_RNA)
where:
Base-Base interactions energy: -202.222
where: short stacking energy: -83.725
Base-Backbone interact. energy: 3.278
local terms energy: -107.171803
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -24.360
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -17.757
Dist. restrs. and SS energy: 8.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -530.582730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.911202 (E_RNA)
where:
Base-Base interactions energy: -378.174
where: short stacking energy: -158.498
Base-Backbone interact. energy: -0.058
local terms energy: -153.972085
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -36.954
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -42.511
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -486.375679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.828417 (E_RNA)
where:
Base-Base interactions energy: -334.570
where: short stacking energy: -149.707
Base-Backbone interact. energy: -0.901
local terms energy: -151.357830
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -39.866
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -488.329613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.329613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.401035 (E_RNA)
where:
Base-Base interactions energy: -345.076
where: short stacking energy: -139.707
Base-Backbone interact. energy: 0.371
local terms energy: -143.695648
where:
bonds (distance) C4'-P energy: -32.474
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -34.264
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -441.409495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.409495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.233835 (E_RNA)
where:
Base-Base interactions energy: -321.174
where: short stacking energy: -120.083
Base-Backbone interact. energy: -1.080
local terms energy: -119.980177
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -34.182
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -450.558197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.558197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.173864 (E_RNA)
where:
Base-Base interactions energy: -312.415
where: short stacking energy: -127.996
Base-Backbone interact. energy: -0.655
local terms energy: -138.103140
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -15.651
tors. eta vs tors. theta energy: -37.134
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -413.555325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.555325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.354199 (E_RNA)
where:
Base-Base interactions energy: -289.462
where: short stacking energy: -112.640
Base-Backbone interact. energy: -1.950
local terms energy: -124.942554
where:
bonds (distance) C4'-P energy: -23.070
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -28.059
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -346.380609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.380609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.487071 (E_RNA)
where:
Base-Base interactions energy: -253.894
where: short stacking energy: -90.145
Base-Backbone interact. energy: -0.624
local terms energy: -94.969931
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -24.340
flat angles P-C4'-P energy: -9.733
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -239.881919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.397844 (E_RNA)
where:
Base-Base interactions energy: -168.084
where: short stacking energy: -68.824
Base-Backbone interact. energy: -0.373
local terms energy: -94.941186
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -24.914
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -6.573
Dist. restrs. and SS energy: 23.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -543.391580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.391580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.857871 (E_RNA)
where:
Base-Base interactions energy: -377.296
where: short stacking energy: -156.923
Base-Backbone interact. energy: -0.670
local terms energy: -166.891978
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -500.986658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.986658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.384508 (E_RNA)
where:
Base-Base interactions energy: -357.712
where: short stacking energy: -141.583
Base-Backbone interact. energy: -0.521
local terms energy: -143.150916
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -27.280
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -35.314
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -474.348342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.348342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.416487 (E_RNA)
where:
Base-Base interactions energy: -333.133
where: short stacking energy: -140.335
Base-Backbone interact. energy: -0.461
local terms energy: -140.822468
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -36.130
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -456.542829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.542829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.360799 (E_RNA)
where:
Base-Base interactions energy: -331.260
where: short stacking energy: -125.241
Base-Backbone interact. energy: -0.522
local terms energy: -125.578292
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -21.632
flat angles C4'-P-C4' energy: -21.906
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -34.024
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -432.214992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.214992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.880767 (E_RNA)
where:
Base-Base interactions energy: -304.446
where: short stacking energy: -117.074
Base-Backbone interact. energy: -0.590
local terms energy: -128.844879
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -23.231
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -425.329817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.329817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.030101 (E_RNA)
where:
Base-Base interactions energy: -296.328
where: short stacking energy: -110.184
Base-Backbone interact. energy: -0.989
local terms energy: -130.713544
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -15.944
tors. eta vs tors. theta energy: -26.891
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -354.134197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.134197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.567454 (E_RNA)
where:
Base-Base interactions energy: -255.015
where: short stacking energy: -96.845
Base-Backbone interact. energy: -1.207
local terms energy: -102.345763
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -21.536
flat angles P-C4'-P energy: -4.018
tors. eta vs tors. theta energy: -22.601
Dist. restrs. and SS energy: 4.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -252.813648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.813648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.815684 (E_RNA)
where:
Base-Base interactions energy: -167.561
where: short stacking energy: -68.265
Base-Backbone interact. energy: -0.661
local terms energy: -97.111296
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -22.608
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -7.173
Dist. restrs. and SS energy: 11.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -542.745127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.455954 (E_RNA)
where:
Base-Base interactions energy: -385.368
where: short stacking energy: -162.141
Base-Backbone interact. energy: -0.142
local terms energy: -158.946632
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -29.596
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -50.566
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. 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: 0.964286
Total energy: -497.039068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.039068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.486321 (E_RNA)
where:
Base-Base interactions energy: -362.712
where: short stacking energy: -152.758
Base-Backbone interact. energy: -0.351
local terms energy: -135.395787
where:
bonds (distance) C4'-P energy: -32.575
bonds (distance) P-C4' energy: -20.525
flat angles C4'-P-C4' energy: -21.770
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -37.355
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -468.777370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.777370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.350391 (E_RNA)
where:
Base-Base interactions energy: -334.708
where: short stacking energy: -130.844
Base-Backbone interact. energy: -1.200
local terms energy: -133.442581
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -24.877
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -36.082
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -466.398680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.442067 (E_RNA)
where:
Base-Base interactions energy: -338.252
where: short stacking energy: -136.984
Base-Backbone interact. energy: 0.215
local terms energy: -128.405786
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -22.476
flat angles C4'-P-C4' energy: -25.234
flat angles P-C4'-P energy: -18.279
tors. eta vs tors. theta energy: -32.316
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -431.148831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.148831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.689573 (E_RNA)
where:
Base-Base interactions energy: -312.584
where: short stacking energy: -125.912
Base-Backbone interact. energy: -0.280
local terms energy: -120.825437
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -21.533
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -27.984
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -406.932939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.932939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.304100 (E_RNA)
where:
Base-Base interactions energy: -289.042
where: short stacking energy: -113.966
Base-Backbone interact. energy: -0.129
local terms energy: -123.133350
where:
bonds (distance) C4'-P energy: -23.835
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -26.775
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -355.771499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.771499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.217050 (E_RNA)
where:
Base-Base interactions energy: -259.275
where: short stacking energy: -105.527
Base-Backbone interact. energy: -0.363
local terms energy: -100.578399
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -22.103
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -17.802
Dist. restrs. and SS energy: 4.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -251.842759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.901992 (E_RNA)
where:
Base-Base interactions energy: -176.927
where: short stacking energy: -81.680
Base-Backbone interact. energy: -1.060
local terms energy: -85.915492
where:
bonds (distance) C4'-P energy: -12.250
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -9.249
tors. eta vs tors. theta energy: -10.207
Dist. restrs. and SS energy: 12.059 (S_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: 319
Temperature: 0.900000
Total energy: -553.032274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.032274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.803603 (E_RNA)
where:
Base-Base interactions energy: -393.694
where: short stacking energy: -164.730
Base-Backbone interact. energy: -0.002
local terms energy: -161.106729
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -34.613
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -48.157
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -503.025679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.025679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.246598 (E_RNA)
where:
Base-Base interactions energy: -356.823
where: short stacking energy: -143.540
Base-Backbone interact. energy: -0.910
local terms energy: -148.330237
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -28.611
flat angles P-C4'-P energy: -18.136
tors. eta vs tors. theta energy: -40.354
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -462.775886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.775886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.026617 (E_RNA)
where:
Base-Base interactions energy: -329.258
where: short stacking energy: -131.206
Base-Backbone interact. energy: -0.915
local terms energy: -133.853409
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -26.605
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -34.210
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -431.047037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.047037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.383745 (E_RNA)
where:
Base-Base interactions energy: -304.969
where: short stacking energy: -116.681
Base-Backbone interact. energy: -0.928
local terms energy: -126.486583
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -26.121
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -448.670701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.670701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.725666 (E_RNA)
where:
Base-Base interactions energy: -327.889
where: short stacking energy: -128.111
Base-Backbone interact. energy: 0.587
local terms energy: -121.423645
where:
bonds (distance) C4'-P energy: -20.256
bonds (distance) P-C4' energy: -18.433
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -31.994
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -431.586315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.586315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.813239 (E_RNA)
where:
Base-Base interactions energy: -319.441
where: short stacking energy: -121.953
Base-Backbone interact. energy: -0.447
local terms energy: -113.924483
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -24.255
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -28.853
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -349.514139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.514139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.325791 (E_RNA)
where:
Base-Base interactions energy: -245.444
where: short stacking energy: -107.351
Base-Backbone interact. energy: -1.817
local terms energy: -106.064921
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -20.484
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -23.096
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -262.192018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.192018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.515883 (E_RNA)
where:
Base-Base interactions energy: -193.109
where: short stacking energy: -88.084
Base-Backbone interact. energy: -0.529
local terms energy: -87.878097
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -17.325
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -14.838
Dist. restrs. and SS energy: 19.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -538.954374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.954374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.950464 (E_RNA)
where:
Base-Base interactions energy: -381.639
where: short stacking energy: -163.744
Base-Backbone interact. energy: -0.045
local terms energy: -159.266129
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -496.845501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.845501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.466055 (E_RNA)
where:
Base-Base interactions energy: -355.859
where: short stacking energy: -144.980
Base-Backbone interact. energy: 1.491
local terms energy: -145.212422
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 2.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -442.544339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.544339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.178466 (E_RNA)
where:
Base-Base interactions energy: -316.931
where: short stacking energy: -119.782
Base-Backbone interact. energy: -0.824
local terms energy: -129.151957
where:
bonds (distance) C4'-P energy: -31.706
bonds (distance) P-C4' energy: -20.248
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -16.145
tors. eta vs tors. theta energy: -26.986
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -455.094394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.094394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.538741 (E_RNA)
where:
Base-Base interactions energy: -318.824
where: short stacking energy: -129.303
Base-Backbone interact. energy: -0.582
local terms energy: -138.133377
where:
bonds (distance) C4'-P energy: -30.557
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -35.851
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -435.650838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.650838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.917055 (E_RNA)
where:
Base-Base interactions energy: -308.666
where: short stacking energy: -124.687
Base-Backbone interact. energy: 0.511
local terms energy: -127.762443
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -21.745
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -31.009
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -417.028822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.028822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.071577 (E_RNA)
where:
Base-Base interactions energy: -304.013
where: short stacking energy: -118.024
Base-Backbone interact. energy: -0.661
local terms energy: -113.397324
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -15.348
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -27.918
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -362.979551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.979551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.780294 (E_RNA)
where:
Base-Base interactions energy: -249.253
where: short stacking energy: -103.084
Base-Backbone interact. energy: -0.604
local terms energy: -116.924086
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -34.454
Dist. restrs. and SS energy: 3.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -265.110185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.110185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.476897 (E_RNA)
where:
Base-Base interactions energy: -164.591
where: short stacking energy: -76.076
Base-Backbone interact. energy: -0.218
local terms energy: -116.668709
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -30.179
flat angles C4'-P-C4' energy: -27.284
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -17.819
Dist. restrs. and SS energy: 16.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -544.287897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.287897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.309570 (E_RNA)
where:
Base-Base interactions energy: -384.042
where: short stacking energy: -160.896
Base-Backbone interact. energy: -0.528
local terms energy: -161.739119
where:
bonds (distance) C4'-P energy: -25.297
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -504.984649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.984649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.224021 (E_RNA)
where:
Base-Base interactions energy: -357.594
where: short stacking energy: -145.846
Base-Backbone interact. energy: 0.199
local terms energy: -148.829246
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -40.526
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -449.477503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.477503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.576503 (E_RNA)
where:
Base-Base interactions energy: -310.288
where: short stacking energy: -126.176
Base-Backbone interact. energy: -0.131
local terms energy: -143.185392
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -35.070
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -446.947509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.947509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.200635 (E_RNA)
where:
Base-Base interactions energy: -314.219
where: short stacking energy: -125.496
Base-Backbone interact. energy: 1.530
local terms energy: -134.511296
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -27.438
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -33.463
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -444.470919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.470919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.038752 (E_RNA)
where:
Base-Base interactions energy: -310.078
where: short stacking energy: -112.790
Base-Backbone interact. energy: -0.471
local terms energy: -135.489196
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -30.100
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -424.704268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.704268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.581230 (E_RNA)
where:
Base-Base interactions energy: -300.181
where: short stacking energy: -116.961
Base-Backbone interact. energy: -0.259
local terms energy: -127.141629
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -24.046
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -30.092
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -359.350246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.350246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.079733 (E_RNA)
where:
Base-Base interactions energy: -248.291
where: short stacking energy: -100.805
Base-Backbone interact. energy: -0.395
local terms energy: -119.394089
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -23.897
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -27.065
Dist. restrs. and SS energy: 8.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -283.109922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.109922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.374243 (E_RNA)
where:
Base-Base interactions energy: -189.568
where: short stacking energy: -86.889
Base-Backbone interact. energy: -1.434
local terms energy: -107.372211
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -7.096
tors. eta vs tors. theta energy: -17.777
Dist. restrs. and SS energy: 15.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -539.150183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.150183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.028534 (E_RNA)
where:
Base-Base interactions energy: -383.145
where: short stacking energy: -152.830
Base-Backbone interact. energy: -0.171
local terms energy: -157.713046
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -493.957751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.957751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.554465 (E_RNA)
where:
Base-Base interactions energy: -340.405
where: short stacking energy: -139.994
Base-Backbone interact. energy: -0.575
local terms energy: -154.573860
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -27.463
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -41.028
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -439.588995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.588995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.941251 (E_RNA)
where:
Base-Base interactions energy: -317.157
where: short stacking energy: -128.585
Base-Backbone interact. energy: 0.983
local terms energy: -125.766354
where:
bonds (distance) C4'-P energy: -21.741
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -36.682
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -468.159135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.159135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.649586 (E_RNA)
where:
Base-Base interactions energy: -319.623
where: short stacking energy: -127.082
Base-Backbone interact. energy: -0.320
local terms energy: -148.706527
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -37.203
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -428.202869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.202869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.322007 (E_RNA)
where:
Base-Base interactions energy: -307.699
where: short stacking energy: -121.863
Base-Backbone interact. energy: -0.230
local terms energy: -120.393048
where:
bonds (distance) C4'-P energy: -23.583
bonds (distance) P-C4' energy: -22.270
flat angles C4'-P-C4' energy: -21.562
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -31.671
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -428.863000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.863000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.750256 (E_RNA)
where:
Base-Base interactions energy: -317.225
where: short stacking energy: -122.885
Base-Backbone interact. energy: -0.716
local terms energy: -111.808849
where:
bonds (distance) C4'-P energy: -15.965
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -28.179
tors. eta vs tors. theta energy: -29.969
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -359.539587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.539587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.401767 (E_RNA)
where:
Base-Base interactions energy: -256.161
where: short stacking energy: -109.119
Base-Backbone interact. energy: -1.496
local terms energy: -107.744568
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -15.093
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -21.079
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -281.198364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.198364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.537252 (E_RNA)
where:
Base-Base interactions energy: -197.061
where: short stacking energy: -96.358
Base-Backbone interact. energy: -0.034
local terms energy: -110.441878
where:
bonds (distance) C4'-P energy: -18.939
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -27.971
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -20.483
Dist. restrs. and SS energy: 26.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -548.556266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.556266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.383215 (E_RNA)
where:
Base-Base interactions energy: -383.138
where: short stacking energy: -159.400
Base-Backbone interact. energy: -0.479
local terms energy: -166.766338
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -48.086
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -494.235207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.235207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.996544 (E_RNA)
where:
Base-Base interactions energy: -345.355
where: short stacking energy: -135.667
Base-Backbone interact. energy: 2.291
local terms energy: -153.033250
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -38.192
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -454.414129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.468475 (E_RNA)
where:
Base-Base interactions energy: -326.213
where: short stacking energy: -130.986
Base-Backbone interact. energy: 1.538
local terms energy: -131.461365
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -34.159
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -466.989222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.989222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.234988 (E_RNA)
where:
Base-Base interactions energy: -331.121
where: short stacking energy: -141.851
Base-Backbone interact. energy: 1.591
local terms energy: -137.704346
where:
bonds (distance) C4'-P energy: -27.930
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -23.463
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -40.203
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -426.099924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.099924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.261161 (E_RNA)
where:
Base-Base interactions energy: -310.305
where: short stacking energy: -116.583
Base-Backbone interact. energy: -0.113
local terms energy: -116.842959
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -22.530
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -31.779
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -431.454801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.454801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.258591 (E_RNA)
where:
Base-Base interactions energy: -302.530
where: short stacking energy: -112.888
Base-Backbone interact. energy: -0.726
local terms energy: -130.057717
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -26.986
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -343.921815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.921815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.798828 (E_RNA)
where:
Base-Base interactions energy: -241.914
where: short stacking energy: -94.237
Base-Backbone interact. energy: -0.729
local terms energy: -107.155359
where:
bonds (distance) C4'-P energy: -12.927
bonds (distance) P-C4' energy: -24.828
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -17.175
tors. eta vs tors. theta energy: -24.145
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -271.537237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.537237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.336205 (E_RNA)
where:
Base-Base interactions energy: -179.105
where: short stacking energy: -75.761
Base-Backbone interact. energy: 0.037
local terms energy: -110.268522
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -23.767
flat angles P-C4'-P energy: -12.041
tors. eta vs tors. theta energy: -17.776
Dist. restrs. and SS energy: 17.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -534.553412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.553412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.423634 (E_RNA)
where:
Base-Base interactions energy: -377.163
where: short stacking energy: -163.113
Base-Backbone interact. energy: 0.254
local terms energy: -159.515622
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -48.772
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -494.093310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.093310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.626300 (E_RNA)
where:
Base-Base interactions energy: -350.566
where: short stacking energy: -148.038
Base-Backbone interact. energy: 1.561
local terms energy: -146.621021
where:
bonds (distance) C4'-P energy: -29.526
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -38.295
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -474.921194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.282529 (E_RNA)
where:
Base-Base interactions energy: -336.986
where: short stacking energy: -136.993
Base-Backbone interact. energy: -0.296
local terms energy: -138.001441
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -37.381
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -439.414260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.414260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.027121 (E_RNA)
where:
Base-Base interactions energy: -309.935
where: short stacking energy: -128.359
Base-Backbone interact. energy: 1.737
local terms energy: -133.072243
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -22.399
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -35.074
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -425.538929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.789719 (E_RNA)
where:
Base-Base interactions energy: -306.287
where: short stacking energy: -114.277
Base-Backbone interact. energy: -1.305
local terms energy: -119.197840
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -27.906
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -426.427622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.773268 (E_RNA)
where:
Base-Base interactions energy: -319.762
where: short stacking energy: -125.564
Base-Backbone interact. energy: -0.697
local terms energy: -106.313959
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -11.443
flat angles C4'-P-C4' energy: -26.231
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -28.177
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -338.957007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.957007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.956064 (E_RNA)
where:
Base-Base interactions energy: -228.901
where: short stacking energy: -93.697
Base-Backbone interact. energy: -0.730
local terms energy: -114.325104
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -20.408
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -317.213410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.213410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.292261 (E_RNA)
where:
Base-Base interactions energy: -209.854
where: short stacking energy: -89.001
Base-Backbone interact. energy: -1.851
local terms energy: -117.586809
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -29.500
flat angles C4'-P-C4' energy: -27.855
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -24.005
Dist. restrs. and SS energy: 12.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -551.388526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.388526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.124557 (E_RNA)
where:
Base-Base interactions energy: -380.294
where: short stacking energy: -158.901
Base-Backbone interact. energy: -0.712
local terms energy: -172.119443
where:
bonds (distance) C4'-P energy: -30.262
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -34.523
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -49.504
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -503.955124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.955124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.121642 (E_RNA)
where:
Base-Base interactions energy: -354.274
where: short stacking energy: -138.838
Base-Backbone interact. energy: 0.855
local terms energy: -151.702519
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -18.221
tors. eta vs tors. theta energy: -39.995
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -476.347164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.347164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.461988 (E_RNA)
where:
Base-Base interactions energy: -346.605
where: short stacking energy: -147.527
Base-Backbone interact. energy: -0.465
local terms energy: -129.392281
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -35.403
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -465.970913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.970913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.108192 (E_RNA)
where:
Base-Base interactions energy: -327.384
where: short stacking energy: -140.429
Base-Backbone interact. energy: 1.264
local terms energy: -142.307376
where:
bonds (distance) C4'-P energy: -34.433
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -35.218
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -431.146463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.146463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.936812 (E_RNA)
where:
Base-Base interactions energy: -303.487
where: short stacking energy: -121.326
Base-Backbone interact. energy: 0.373
local terms energy: -128.823170
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -34.758
flat angles C4'-P-C4' energy: -22.156
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -31.523
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -421.329812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.329812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.793423 (E_RNA)
where:
Base-Base interactions energy: -311.421
where: short stacking energy: -121.590
Base-Backbone interact. energy: -1.023
local terms energy: -110.417830
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -21.070
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -26.128
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -344.427187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.427187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.837757 (E_RNA)
where:
Base-Base interactions energy: -252.104
where: short stacking energy: -111.601
Base-Backbone interact. energy: -0.155
local terms energy: -99.578491
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -24.054
flat angles C4'-P-C4' energy: -16.087
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -27.053
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -299.181229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.181229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.696617 (E_RNA)
where:
Base-Base interactions energy: -203.221
where: short stacking energy: -78.336
Base-Backbone interact. energy: 1.452
local terms energy: -114.927412
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -15.976
Dist. restrs. and SS energy: 17.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -540.760662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.760662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.197717 (E_RNA)
where:
Base-Base interactions energy: -381.681
where: short stacking energy: -159.516
Base-Backbone interact. energy: -0.021
local terms energy: -161.495203
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -48.059
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -503.172443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.172443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.479832 (E_RNA)
where:
Base-Base interactions energy: -354.412
where: short stacking energy: -137.132
Base-Backbone interact. energy: 2.598
local terms energy: -153.664924
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -34.872
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -494.247047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.247047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.270208 (E_RNA)
where:
Base-Base interactions energy: -343.106
where: short stacking energy: -148.798
Base-Backbone interact. energy: -0.156
local terms energy: -151.703195
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -24.132
flat angles P-C4'-P energy: -25.831
tors. eta vs tors. theta energy: -39.820
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -435.269868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.269868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.629880 (E_RNA)
where:
Base-Base interactions energy: -319.237
where: short stacking energy: -130.243
Base-Backbone interact. energy: -0.088
local terms energy: -117.305401
where:
bonds (distance) C4'-P energy: -22.954
bonds (distance) P-C4' energy: -20.937
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -17.685
tors. eta vs tors. theta energy: -23.628
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -438.202281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.202281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.087376 (E_RNA)
where:
Base-Base interactions energy: -318.392
where: short stacking energy: -130.063
Base-Backbone interact. energy: 0.532
local terms energy: -121.227526
where:
bonds (distance) C4'-P energy: -20.676
bonds (distance) P-C4' energy: -17.677
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -32.725
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -420.835255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.835255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.002552 (E_RNA)
where:
Base-Base interactions energy: -305.161
where: short stacking energy: -125.552
Base-Backbone interact. energy: 0.630
local terms energy: -118.472228
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -27.277
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -319.908959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.908959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.389406 (E_RNA)
where:
Base-Base interactions energy: -232.665
where: short stacking energy: -91.281
Base-Backbone interact. energy: -0.769
local terms energy: -93.955059
where:
bonds (distance) C4'-P energy: -13.864
bonds (distance) P-C4' energy: -24.743
flat angles C4'-P-C4' energy: -27.055
flat angles P-C4'-P energy: -16.126
tors. eta vs tors. theta energy: -12.167
Dist. restrs. and SS energy: 7.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -315.049121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.049121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.052317 (E_RNA)
where:
Base-Base interactions energy: -236.682
where: short stacking energy: -83.312
Base-Backbone interact. energy: 0.139
local terms energy: -86.687520
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -17.534
flat angles C4'-P-C4' energy: -22.019
flat angles P-C4'-P energy: -10.883
tors. eta vs tors. theta energy: -21.237
Dist. restrs. and SS energy: 8.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -527.359232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.359232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.170565 (E_RNA)
where:
Base-Base interactions energy: -374.639
where: short stacking energy: -155.247
Base-Backbone interact. energy: -0.167
local terms energy: -155.364177
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -511.132067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.132067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.937995 (E_RNA)
where:
Base-Base interactions energy: -359.107
where: short stacking energy: -150.190
Base-Backbone interact. energy: -0.163
local terms energy: -152.668090
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -41.237
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -475.985753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.985753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.314120 (E_RNA)
where:
Base-Base interactions energy: -339.970
where: short stacking energy: -133.545
Base-Backbone interact. energy: -0.458
local terms energy: -137.886691
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -32.012
flat angles C4'-P-C4' energy: -27.588
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -33.763
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -473.664189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.934487 (E_RNA)
where:
Base-Base interactions energy: -340.731
where: short stacking energy: -140.213
Base-Backbone interact. energy: -0.407
local terms energy: -132.796610
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -27.558
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -427.688187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.688187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.559817 (E_RNA)
where:
Base-Base interactions energy: -308.952
where: short stacking energy: -118.568
Base-Backbone interact. energy: -0.491
local terms energy: -123.117398
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -29.951
Dist. restrs. and SS energy: 4.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -433.277020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.277020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.153863 (E_RNA)
where:
Base-Base interactions energy: -317.507
where: short stacking energy: -126.562
Base-Backbone interact. energy: 2.228
local terms energy: -118.874784
where:
bonds (distance) C4'-P energy: -21.101
bonds (distance) P-C4' energy: -19.204
flat angles C4'-P-C4' energy: -24.106
flat angles P-C4'-P energy: -17.134
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -331.289477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.289477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.481777 (E_RNA)
where:
Base-Base interactions energy: -230.723
where: short stacking energy: -88.868
Base-Backbone interact. energy: 0.174
local terms energy: -106.931958
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -18.767
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -309.557570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.557570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.069929 (E_RNA)
where:
Base-Base interactions energy: -212.463
where: short stacking energy: -81.897
Base-Backbone interact. energy: -0.874
local terms energy: -105.732968
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -22.054
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -21.655
Dist. restrs. and SS energy: 9.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -531.344101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.344101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.913784 (E_RNA)
where:
Base-Base interactions energy: -379.244
where: short stacking energy: -157.160
Base-Backbone interact. energy: -0.009
local terms energy: -154.660836
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -45.666
Dist. restrs. and SS energy: 2.570 (S_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: 328
Temperature: 0.964286
Total energy: -496.805185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.805185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.880238 (E_RNA)
where:
Base-Base interactions energy: -348.149
where: short stacking energy: -132.451
Base-Backbone interact. energy: -0.676
local terms energy: -148.055537
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -36.826
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -469.718433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.718433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.787982 (E_RNA)
where:
Base-Base interactions energy: -345.991
where: short stacking energy: -138.975
Base-Backbone interact. energy: -1.045
local terms energy: -122.752182
where:
bonds (distance) C4'-P energy: -17.256
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -31.304
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -470.176142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.176142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.018624 (E_RNA)
where:
Base-Base interactions energy: -331.405
where: short stacking energy: -136.405
Base-Backbone interact. energy: 0.366
local terms energy: -139.979462
where:
bonds (distance) C4'-P energy: -23.423
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -39.187
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -446.054108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.054108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.224319 (E_RNA)
where:
Base-Base interactions energy: -330.906
where: short stacking energy: -128.515
Base-Backbone interact. energy: -1.116
local terms energy: -114.202130
where:
bonds (distance) C4'-P energy: -14.653
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -24.868
flat angles P-C4'-P energy: -10.321
tors. eta vs tors. theta energy: -35.268
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -420.353683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.353683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.853959 (E_RNA)
where:
Base-Base interactions energy: -291.222
where: short stacking energy: -119.439
Base-Backbone interact. energy: -1.300
local terms energy: -129.331197
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -32.687
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -345.505590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.348889 (E_RNA)
where:
Base-Base interactions energy: -249.098
where: short stacking energy: -105.852
Base-Backbone interact. energy: 0.359
local terms energy: -104.609660
where:
bonds (distance) C4'-P energy: -21.928
bonds (distance) P-C4' energy: -24.848
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -13.092
tors. eta vs tors. theta energy: -25.721
Dist. restrs. and SS energy: 7.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -311.643061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.643061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.034973 (E_RNA)
where:
Base-Base interactions energy: -234.326
where: short stacking energy: -92.344
Base-Backbone interact. energy: 0.895
local terms energy: -82.603570
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -10.285
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -21.019
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -539.673858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.673858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.405913 (E_RNA)
where:
Base-Base interactions energy: -379.746
where: short stacking energy: -155.151
Base-Backbone interact. energy: -0.023
local terms energy: -162.636764
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -46.996
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -503.138673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.138673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.355568 (E_RNA)
where:
Base-Base interactions energy: -369.928
where: short stacking energy: -150.398
Base-Backbone interact. energy: -0.860
local terms energy: -132.567392
where:
bonds (distance) C4'-P energy: -30.466
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -17.186
tors. eta vs tors. theta energy: -35.059
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -491.595175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.595175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.070726 (E_RNA)
where:
Base-Base interactions energy: -350.740
where: short stacking energy: -137.200
Base-Backbone interact. energy: -0.287
local terms energy: -141.043432
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -31.435
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -453.622878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.622878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.952158 (E_RNA)
where:
Base-Base interactions energy: -323.573
where: short stacking energy: -129.970
Base-Backbone interact. energy: 1.847
local terms energy: -134.387915
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -25.977
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -34.232
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -438.384872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.384872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.291223 (E_RNA)
where:
Base-Base interactions energy: -322.527
where: short stacking energy: -124.572
Base-Backbone interact. energy: 2.402
local terms energy: -119.166255
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -24.833
flat angles C4'-P-C4' energy: -24.231
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -36.467
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -437.995784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.995784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.574200 (E_RNA)
where:
Base-Base interactions energy: -319.874
where: short stacking energy: -132.855
Base-Backbone interact. energy: -0.718
local terms energy: -118.982363
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -14.575
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -16.289
tors. eta vs tors. theta energy: -32.310
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -351.612262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.612262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.027106 (E_RNA)
where:
Base-Base interactions energy: -239.648
where: short stacking energy: -103.209
Base-Backbone interact. energy: 1.230
local terms energy: -119.609452
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -20.560
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -322.290236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.290236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.846526 (E_RNA)
where:
Base-Base interactions energy: -231.830
where: short stacking energy: -82.549
Base-Backbone interact. energy: -0.275
local terms energy: -95.741789
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -23.432
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -13.664
Dist. restrs. and SS energy: 5.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -541.628007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.628007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.392452 (E_RNA)
where:
Base-Base interactions energy: -391.528
where: short stacking energy: -163.889
Base-Backbone interact. energy: -0.012
local terms energy: -152.852159
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -32.596
flat angles C4'-P-C4' energy: -33.660
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -492.298145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.298145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.607210 (E_RNA)
where:
Base-Base interactions energy: -355.236
where: short stacking energy: -141.528
Base-Backbone interact. energy: -1.679
local terms energy: -136.440107
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -33.744
flat angles P-C4'-P energy: -16.670
tors. eta vs tors. theta energy: -36.087
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -485.188998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.188998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.700428 (E_RNA)
where:
Base-Base interactions energy: -349.570
where: short stacking energy: -140.854
Base-Backbone interact. energy: 2.296
local terms energy: -139.433404
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -35.064
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -470.603794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.603794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.374854 (E_RNA)
where:
Base-Base interactions energy: -332.607
where: short stacking energy: -129.485
Base-Backbone interact. energy: -0.232
local terms energy: -138.535631
where:
bonds (distance) C4'-P energy: -30.931
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -27.316
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -31.712
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -441.483896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.483896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.761323 (E_RNA)
where:
Base-Base interactions energy: -314.702
where: short stacking energy: -126.730
Base-Backbone interact. energy: -0.590
local terms energy: -127.469302
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -29.974
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -424.900268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.900268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.604464 (E_RNA)
where:
Base-Base interactions energy: -306.266
where: short stacking energy: -122.041
Base-Backbone interact. energy: 0.148
local terms energy: -120.851107
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -18.511
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -28.670
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -349.526914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.526914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.912280 (E_RNA)
where:
Base-Base interactions energy: -246.379
where: short stacking energy: -106.436
Base-Backbone interact. energy: 1.550
local terms energy: -114.082804
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -24.733
Dist. restrs. and SS energy: 9.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -304.704899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.704899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.074763 (E_RNA)
where:
Base-Base interactions energy: -213.421
where: short stacking energy: -85.078
Base-Backbone interact. energy: -0.630
local terms energy: -98.024628
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -24.183
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -10.740
Dist. restrs. and SS energy: 7.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -547.386854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.386854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.566303 (E_RNA)
where:
Base-Base interactions energy: -389.212
where: short stacking energy: -166.237
Base-Backbone interact. energy: -0.005
local terms energy: -160.348436
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -48.737
Dist. restrs. and SS energy: 2.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -523.111091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.111091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.309757 (E_RNA)
where:
Base-Base interactions energy: -377.749
where: short stacking energy: -158.319
Base-Backbone interact. energy: -0.700
local terms energy: -144.861637
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -38.084
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -481.391600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.391600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.592473 (E_RNA)
where:
Base-Base interactions energy: -333.512
where: short stacking energy: -135.244
Base-Backbone interact. energy: -0.500
local terms energy: -148.581019
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -37.697
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -464.442917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.442917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.381310 (E_RNA)
where:
Base-Base interactions energy: -327.680
where: short stacking energy: -132.999
Base-Backbone interact. energy: 0.290
local terms energy: -137.991356
where:
bonds (distance) C4'-P energy: -23.459
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -35.715
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -432.797646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.797646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.584285 (E_RNA)
where:
Base-Base interactions energy: -299.081
where: short stacking energy: -108.579
Base-Backbone interact. energy: -2.590
local terms energy: -131.914093
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -26.509
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -444.748340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.748340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.964567 (E_RNA)
where:
Base-Base interactions energy: -313.527
where: short stacking energy: -121.629
Base-Backbone interact. energy: -1.019
local terms energy: -132.418301
where:
bonds (distance) C4'-P energy: -24.647
bonds (distance) P-C4' energy: -33.571
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -32.739
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -375.260412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.260412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.468592 (E_RNA)
where:
Base-Base interactions energy: -261.448
where: short stacking energy: -102.978
Base-Backbone interact. energy: -0.291
local terms energy: -119.729597
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -20.735
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -32.274
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -322.183145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.183145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.678254 (E_RNA)
where:
Base-Base interactions energy: -218.919
where: short stacking energy: -92.723
Base-Backbone interact. energy: 1.735
local terms energy: -114.493880
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -22.813
Dist. restrs. and SS energy: 9.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -549.974188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.974188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.057565 (E_RNA)
where:
Base-Base interactions energy: -383.269
where: short stacking energy: -157.331
Base-Backbone interact. energy: -0.453
local terms energy: -170.335270
where:
bonds (distance) C4'-P energy: -31.616
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -36.348
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -47.893
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -505.194737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.194737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.795611 (E_RNA)
where:
Base-Base interactions energy: -368.650
where: short stacking energy: -150.343
Base-Backbone interact. energy: -0.881
local terms energy: -136.264705
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -25.135
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -37.746
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -464.080676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.080676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.460557 (E_RNA)
where:
Base-Base interactions energy: -321.602
where: short stacking energy: -140.476
Base-Backbone interact. energy: -0.235
local terms energy: -142.624094
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -36.627
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -449.680497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.680497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.297807 (E_RNA)
where:
Base-Base interactions energy: -318.623
where: short stacking energy: -122.062
Base-Backbone interact. energy: -1.812
local terms energy: -130.948931
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -24.268
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -37.740
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -434.753853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.753853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.244588 (E_RNA)
where:
Base-Base interactions energy: -308.132
where: short stacking energy: -126.292
Base-Backbone interact. energy: 0.395
local terms energy: -130.507731
where:
bonds (distance) C4'-P energy: -32.432
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -33.384
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -420.217512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.217512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.129137 (E_RNA)
where:
Base-Base interactions energy: -301.027
where: short stacking energy: -118.561
Base-Backbone interact. energy: -0.795
local terms energy: -119.307077
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -28.457
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -325.689301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.689301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.755931 (E_RNA)
where:
Base-Base interactions energy: -226.342
where: short stacking energy: -85.705
Base-Backbone interact. energy: -0.809
local terms energy: -105.604507
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -16.705
tors. eta vs tors. theta energy: -17.286
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -353.961106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.961106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.986153 (E_RNA)
where:
Base-Base interactions energy: -247.969
where: short stacking energy: -105.360
Base-Backbone interact. energy: -0.873
local terms energy: -108.143551
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -18.478
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -29.855
Dist. restrs. and SS energy: 3.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -523.299559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.299559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.745044 (E_RNA)
where:
Base-Base interactions energy: -377.469
where: short stacking energy: -155.332
Base-Backbone interact. energy: -0.169
local terms energy: -149.107057
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 3.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -510.408440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.408440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.526444 (E_RNA)
where:
Base-Base interactions energy: -365.185
where: short stacking energy: -149.182
Base-Backbone interact. energy: -1.137
local terms energy: -144.204334
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -16.913
tors. eta vs tors. theta energy: -40.172
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -476.895439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.895439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.914455 (E_RNA)
where:
Base-Base interactions energy: -336.284
where: short stacking energy: -142.593
Base-Backbone interact. energy: -1.159
local terms energy: -139.471010
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -37.822
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -454.449513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.090037 (E_RNA)
where:
Base-Base interactions energy: -317.248
where: short stacking energy: -131.788
Base-Backbone interact. energy: 3.276
local terms energy: -144.441350
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -19.137
tors. eta vs tors. theta energy: -33.734
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -456.419053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.419053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.593941 (E_RNA)
where:
Base-Base interactions energy: -324.201
where: short stacking energy: -129.982
Base-Backbone interact. energy: -0.983
local terms energy: -132.409943
where:
bonds (distance) C4'-P energy: -21.271
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -24.847
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -35.672
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -431.569710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.569710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.083650 (E_RNA)
where:
Base-Base interactions energy: -313.357
where: short stacking energy: -103.323
Base-Backbone interact. energy: -0.900
local terms energy: -117.826453
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -21.549
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -329.804798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.804798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.004125 (E_RNA)
where:
Base-Base interactions energy: -229.015
where: short stacking energy: -97.516
Base-Backbone interact. energy: -0.536
local terms energy: -105.453777
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -23.909
flat angles P-C4'-P energy: -16.255
tors. eta vs tors. theta energy: -18.421
Dist. restrs. and SS energy: 5.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -368.049171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.049171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.091076 (E_RNA)
where:
Base-Base interactions energy: -265.107
where: short stacking energy: -97.657
Base-Backbone interact. energy: -0.410
local terms energy: -112.573377
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -22.571
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -23.220
Dist. restrs. and SS energy: 10.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -525.219537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.219537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.711346 (E_RNA)
where:
Base-Base interactions energy: -374.966
where: short stacking energy: -153.550
Base-Backbone interact. energy: -0.133
local terms energy: -152.612405
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -508.617014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.617014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.753046 (E_RNA)
where:
Base-Base interactions energy: -366.086
where: short stacking energy: -153.835
Base-Backbone interact. energy: -0.708
local terms energy: -141.959338
where:
bonds (distance) C4'-P energy: -23.384
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -38.358
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -471.626993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.626993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.986108 (E_RNA)
where:
Base-Base interactions energy: -320.851
where: short stacking energy: -134.794
Base-Backbone interact. energy: -1.294
local terms energy: -149.841415
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -35.886
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -463.021331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.021331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.638067 (E_RNA)
where:
Base-Base interactions energy: -323.561
where: short stacking energy: -129.429
Base-Backbone interact. energy: 1.145
local terms energy: -142.222071
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -33.211
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -458.646903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.646903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.521526 (E_RNA)
where:
Base-Base interactions energy: -333.003
where: short stacking energy: -129.436
Base-Backbone interact. energy: 0.098
local terms energy: -126.617258
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -20.177
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -20.345
tors. eta vs tors. theta energy: -36.627
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -411.895215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.895215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.772348 (E_RNA)
where:
Base-Base interactions energy: -309.241
where: short stacking energy: -118.133
Base-Backbone interact. energy: -0.521
local terms energy: -103.010200
where:
bonds (distance) C4'-P energy: -11.432
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -31.598
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -360.289716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.289716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.680314 (E_RNA)
where:
Base-Base interactions energy: -270.876
where: short stacking energy: -104.411
Base-Backbone interact. energy: 1.562
local terms energy: -96.366585
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -16.767
flat angles C4'-P-C4' energy: -22.185
flat angles P-C4'-P energy: -3.260
tors. eta vs tors. theta energy: -24.672
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -315.768342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.768342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.576176 (E_RNA)
where:
Base-Base interactions energy: -226.589
where: short stacking energy: -89.928
Base-Backbone interact. energy: -0.912
local terms energy: -96.074982
where:
bonds (distance) C4'-P energy: -19.205
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -24.166
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: -14.937
Dist. restrs. and SS energy: 7.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -534.902658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.902658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.407593 (E_RNA)
where:
Base-Base interactions energy: -385.810
where: short stacking energy: -167.250
Base-Backbone interact. energy: -0.422
local terms energy: -151.175423
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -28.496
flat angles C4'-P-C4' energy: -27.532
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -46.240
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -516.400940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.400940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.821266 (E_RNA)
where:
Base-Base interactions energy: -369.973
where: short stacking energy: -148.529
Base-Backbone interact. energy: -0.685
local terms energy: -146.162998
where:
bonds (distance) C4'-P energy: -25.873
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -42.763
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -480.555936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.555936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.579174 (E_RNA)
where:
Base-Base interactions energy: -345.687
where: short stacking energy: -152.358
Base-Backbone interact. energy: -0.072
local terms energy: -134.819792
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -23.883
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -41.461
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -461.760160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.760160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.929050 (E_RNA)
where:
Base-Base interactions energy: -337.016
where: short stacking energy: -143.151
Base-Backbone interact. energy: 1.599
local terms energy: -126.511457
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -31.310
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -427.664718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.664718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.714047 (E_RNA)
where:
Base-Base interactions energy: -304.229
where: short stacking energy: -123.818
Base-Backbone interact. energy: 0.407
local terms energy: -126.892547
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -20.233
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -28.950
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -412.215744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.215744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.632002 (E_RNA)
where:
Base-Base interactions energy: -305.223
where: short stacking energy: -121.842
Base-Backbone interact. energy: 0.639
local terms energy: -111.048095
where:
bonds (distance) C4'-P energy: -26.097
bonds (distance) P-C4' energy: -24.198
flat angles C4'-P-C4' energy: -24.753
flat angles P-C4'-P energy: -8.858
tors. eta vs tors. theta energy: -27.142
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -380.773350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.773350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.469953 (E_RNA)
where:
Base-Base interactions energy: -269.971
where: short stacking energy: -104.337
Base-Backbone interact. energy: 2.052
local terms energy: -118.551264
where:
bonds (distance) C4'-P energy: -24.350
bonds (distance) P-C4' energy: -21.784
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -16.046
tors. eta vs tors. theta energy: -28.538
Dist. restrs. and SS energy: 5.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -312.546998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.546998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.188583 (E_RNA)
where:
Base-Base interactions energy: -211.864
where: short stacking energy: -82.876
Base-Backbone interact. energy: -1.223
local terms energy: -105.100831
where:
bonds (distance) C4'-P energy: -22.291
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -24.658
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -15.445
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -523.625757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.625757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.853312 (E_RNA)
where:
Base-Base interactions energy: -379.706
where: short stacking energy: -154.561
Base-Backbone interact. energy: -1.423
local terms energy: -142.723455
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -26.701
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -38.906
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -514.068257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.068257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.628291 (E_RNA)
where:
Base-Base interactions energy: -364.240
where: short stacking energy: -148.926
Base-Backbone interact. energy: -0.603
local terms energy: -150.785375
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -46.148
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -492.268051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.268051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.605071 (E_RNA)
where:
Base-Base interactions energy: -338.011
where: short stacking energy: -144.010
Base-Backbone interact. energy: -1.389
local terms energy: -153.205002
where:
bonds (distance) C4'-P energy: -30.717
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -26.633
tors. eta vs tors. theta energy: -40.943
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -463.365022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.365022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.434491 (E_RNA)
where:
Base-Base interactions energy: -328.059
where: short stacking energy: -124.384
Base-Backbone interact. energy: -0.566
local terms energy: -134.809489
where:
bonds (distance) C4'-P energy: -21.103
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -431.895238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.895238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.775860 (E_RNA)
where:
Base-Base interactions energy: -315.629
where: short stacking energy: -134.509
Base-Backbone interact. energy: -0.509
local terms energy: -119.917282
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -23.466
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -13.870
tors. eta vs tors. theta energy: -29.493
Dist. restrs. and SS energy: 3.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -401.402875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.402875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.685447 (E_RNA)
where:
Base-Base interactions energy: -300.591
where: short stacking energy: -113.974
Base-Backbone interact. energy: -0.425
local terms energy: -100.669780
where:
bonds (distance) C4'-P energy: -18.829
bonds (distance) P-C4' energy: -22.071
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -10.430
tors. eta vs tors. theta energy: -24.083
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -396.337795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.984979 (E_RNA)
where:
Base-Base interactions energy: -298.075
where: short stacking energy: -113.606
Base-Backbone interact. energy: -0.211
local terms energy: -100.699126
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -7.711
tors. eta vs tors. theta energy: -24.619
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -330.858418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.858418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.944376 (E_RNA)
where:
Base-Base interactions energy: -237.506
where: short stacking energy: -85.876
Base-Backbone interact. energy: -0.645
local terms energy: -97.793392
where:
bonds (distance) C4'-P energy: -16.208
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -24.107
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -19.950
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -520.535037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.535037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.836155 (E_RNA)
where:
Base-Base interactions energy: -376.431
where: short stacking energy: -155.183
Base-Backbone interact. energy: -1.335
local terms energy: -143.069966
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -40.123
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -519.833291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.833291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.134495 (E_RNA)
where:
Base-Base interactions energy: -363.290
where: short stacking energy: -149.012
Base-Backbone interact. energy: -0.012
local terms energy: -157.832276
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -35.985
flat angles P-C4'-P energy: -26.618
tors. eta vs tors. theta energy: -40.584
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -476.418976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.418976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.472107 (E_RNA)
where:
Base-Base interactions energy: -336.543
where: short stacking energy: -136.419
Base-Backbone interact. energy: -0.229
local terms energy: -139.700834
where:
bonds (distance) C4'-P energy: -22.146
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -34.659
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -477.455906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.455906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.093089 (E_RNA)
where:
Base-Base interactions energy: -335.282
where: short stacking energy: -136.536
Base-Backbone interact. energy: -1.015
local terms energy: -141.795782
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -36.415
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -413.904679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.904679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.020934 (E_RNA)
where:
Base-Base interactions energy: -296.109
where: short stacking energy: -117.280
Base-Backbone interact. energy: 2.901
local terms energy: -122.862028
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -19.814
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -26.048
tors. eta vs tors. theta energy: -24.458
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -436.155336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.155336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.738141 (E_RNA)
where:
Base-Base interactions energy: -304.502
where: short stacking energy: -126.314
Base-Backbone interact. energy: 0.319
local terms energy: -134.555703
where:
bonds (distance) C4'-P energy: -19.292
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -36.844
Dist. restrs. and SS energy: 2.583 (S_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: 337
Temperature: 1.285714
Total energy: -374.163244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.163244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.421962 (E_RNA)
where:
Base-Base interactions energy: -263.539
where: short stacking energy: -98.769
Base-Backbone interact. energy: 3.617
local terms energy: -116.500678
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -24.260
flat angles C4'-P-C4' energy: -23.974
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -26.530
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -366.130036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.130036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.908431 (E_RNA)
where:
Base-Base interactions energy: -243.803
where: short stacking energy: -90.888
Base-Backbone interact. energy: -0.561
local terms energy: -126.543636
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -32.272
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -26.718
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -540.149739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.149739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.959243 (E_RNA)
where:
Base-Base interactions energy: -386.448
where: short stacking energy: -156.185
Base-Backbone interact. energy: -0.452
local terms energy: -155.693020
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -43.361
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -502.397165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.397165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.863606 (E_RNA)
where:
Base-Base interactions energy: -361.230
where: short stacking energy: -140.764
Base-Backbone interact. energy: -1.147
local terms energy: -140.487117
where:
bonds (distance) C4'-P energy: -23.617
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -26.980
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -37.887
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -475.689673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.689673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.895509 (E_RNA)
where:
Base-Base interactions energy: -333.208
where: short stacking energy: -141.815
Base-Backbone interact. energy: -0.666
local terms energy: -142.021665
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -36.219
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -452.754993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.754993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.051076 (E_RNA)
where:
Base-Base interactions energy: -322.541
where: short stacking energy: -127.218
Base-Backbone interact. energy: 0.795
local terms energy: -132.268524
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -34.153
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -406.528684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.528684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.954500 (E_RNA)
where:
Base-Base interactions energy: -295.243
where: short stacking energy: -116.630
Base-Backbone interact. energy: -0.184
local terms energy: -112.527651
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: -29.349
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -427.876259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.876259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.923485 (E_RNA)
where:
Base-Base interactions energy: -312.357
where: short stacking energy: -121.381
Base-Backbone interact. energy: -0.388
local terms energy: -116.179124
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -23.506
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -26.229
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -393.332531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.332531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.728138 (E_RNA)
where:
Base-Base interactions energy: -277.888
where: short stacking energy: -107.065
Base-Backbone interact. energy: -0.054
local terms energy: -116.785855
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -25.920
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -15.935
tors. eta vs tors. theta energy: -27.079
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -327.628880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.017781 (E_RNA)
where:
Base-Base interactions energy: -218.662
where: short stacking energy: -85.404
Base-Backbone interact. energy: -0.865
local terms energy: -116.491279
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -20.574
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -22.511
Dist. restrs. and SS energy: 8.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -545.063077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.063077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.153609 (E_RNA)
where:
Base-Base interactions energy: -385.283
where: short stacking energy: -161.325
Base-Backbone interact. energy: 0.292
local terms energy: -162.162974
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -24.537
tors. eta vs tors. theta energy: -48.814
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -474.461842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.461842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.916987 (E_RNA)
where:
Base-Base interactions energy: -325.095
where: short stacking energy: -140.219
Base-Backbone interact. energy: -0.511
local terms energy: -149.311556
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: -40.732
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -482.891493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.891493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.419890 (E_RNA)
where:
Base-Base interactions energy: -345.691
where: short stacking energy: -141.884
Base-Backbone interact. energy: -0.509
local terms energy: -137.219142
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -35.848
flat angles P-C4'-P energy: -18.977
tors. eta vs tors. theta energy: -31.862
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -465.370211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.370211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.568746 (E_RNA)
where:
Base-Base interactions energy: -336.269
where: short stacking energy: -142.388
Base-Backbone interact. energy: -0.723
local terms energy: -130.730959
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -24.802
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -39.493
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -419.639824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.639824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.249005 (E_RNA)
where:
Base-Base interactions energy: -291.842
where: short stacking energy: -115.023
Base-Backbone interact. energy: -0.249
local terms energy: -129.158493
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -29.101
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -404.915139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.915139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.035878 (E_RNA)
where:
Base-Base interactions energy: -295.935
where: short stacking energy: -112.709
Base-Backbone interact. energy: 0.723
local terms energy: -112.824316
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -12.230
tors. eta vs tors. theta energy: -27.672
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -372.820689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.820689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.793069 (E_RNA)
where:
Base-Base interactions energy: -265.743
where: short stacking energy: -104.736
Base-Backbone interact. energy: -0.483
local terms energy: -109.566431
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -13.030
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -30.525
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -346.640492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.640492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.008670 (E_RNA)
where:
Base-Base interactions energy: -249.149
where: short stacking energy: -85.248
Base-Backbone interact. energy: 7.318
local terms energy: -107.177672
where:
bonds (distance) C4'-P energy: -19.139
bonds (distance) P-C4' energy: -22.851
flat angles C4'-P-C4' energy: -24.374
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -22.992
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -548.310326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.310326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.902666 (E_RNA)
where:
Base-Base interactions energy: -386.029
where: short stacking energy: -161.592
Base-Backbone interact. energy: 0.494
local terms energy: -164.367675
where:
bonds (distance) C4'-P energy: -29.722
bonds (distance) P-C4' energy: -30.810
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -25.235
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -493.902956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.902956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.132173 (E_RNA)
where:
Base-Base interactions energy: -347.695
where: short stacking energy: -143.775
Base-Backbone interact. energy: -0.090
local terms energy: -146.347018
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -26.466
tors. eta vs tors. theta energy: -36.940
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -470.892647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.892647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.935682 (E_RNA)
where:
Base-Base interactions energy: -326.949
where: short stacking energy: -129.233
Base-Backbone interact. energy: 0.238
local terms energy: -144.783529
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -37.336
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -488.319569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.319569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.603744 (E_RNA)
where:
Base-Base interactions energy: -349.919
where: short stacking energy: -142.518
Base-Backbone interact. energy: -0.640
local terms energy: -138.045171
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -30.602
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -35.013
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -428.252585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.252585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.121682 (E_RNA)
where:
Base-Base interactions energy: -303.713
where: short stacking energy: -122.458
Base-Backbone interact. energy: 1.251
local terms energy: -127.659649
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -32.945
Dist. restrs. and SS energy: 1.869 (S_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: 340
Temperature: 1.221429
Total energy: -412.287640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.287640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.757936 (E_RNA)
where:
Base-Base interactions energy: -291.120
where: short stacking energy: -117.209
Base-Backbone interact. energy: -0.066
local terms energy: -126.572209
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -31.772
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -393.730554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.730554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.464373 (E_RNA)
where:
Base-Base interactions energy: -279.083
where: short stacking energy: -107.619
Base-Backbone interact. energy: -0.272
local terms energy: -116.109262
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -23.108
flat angles C4'-P-C4' energy: -16.570
flat angles P-C4'-P energy: -16.859
tors. eta vs tors. theta energy: -28.789
Dist. restrs. and SS energy: 1.734 (S_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: 340
Temperature: 1.350000
Total energy: -321.752682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.752682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.879488 (E_RNA)
where:
Base-Base interactions energy: -221.673
where: short stacking energy: -90.348
Base-Backbone interact. energy: -0.021
local terms energy: -104.185465
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -18.685
Dist. restrs. and SS energy: 4.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -538.746793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.746793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.687223 (E_RNA)
where:
Base-Base interactions energy: -381.109
where: short stacking energy: -171.456
Base-Backbone interact. energy: -0.220
local terms energy: -159.358724
where:
bonds (distance) C4'-P energy: -25.127
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -47.987
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -482.029468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.393971 (E_RNA)
where:
Base-Base interactions energy: -333.724
where: short stacking energy: -141.991
Base-Backbone interact. energy: -0.575
local terms energy: -148.095478
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -38.842
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -481.793117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.793117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.176942 (E_RNA)
where:
Base-Base interactions energy: -341.207
where: short stacking energy: -148.996
Base-Backbone interact. energy: -0.000
local terms energy: -140.970017
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -32.504
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -14.450
tors. eta vs tors. theta energy: -37.769
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -461.619287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.619287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.865036 (E_RNA)
where:
Base-Base interactions energy: -341.304
where: short stacking energy: -121.857
Base-Backbone interact. energy: -1.291
local terms energy: -119.269856
where:
bonds (distance) C4'-P energy: -19.713
bonds (distance) P-C4' energy: -21.440
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -31.529
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -418.994811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.994811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.393024 (E_RNA)
where:
Base-Base interactions energy: -299.548
where: short stacking energy: -118.294
Base-Backbone interact. energy: -0.355
local terms energy: -121.814851
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -29.597
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -407.327439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.327439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.078220 (E_RNA)
where:
Base-Base interactions energy: -287.788
where: short stacking energy: -118.270
Base-Backbone interact. energy: -0.145
local terms energy: -122.144844
where:
bonds (distance) C4'-P energy: -17.366
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -12.401
tors. eta vs tors. theta energy: -33.729
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -381.933582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.894099 (E_RNA)
where:
Base-Base interactions energy: -267.885
where: short stacking energy: -104.809
Base-Backbone interact. energy: -1.042
local terms energy: -118.967307
where:
bonds (distance) C4'-P energy: -25.314
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -24.627
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -22.493
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -322.216862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.216862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.669403 (E_RNA)
where:
Base-Base interactions energy: -227.167
where: short stacking energy: -96.698
Base-Backbone interact. energy: 1.151
local terms energy: -101.653110
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -18.698
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -9.937
tors. eta vs tors. theta energy: -21.305
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -529.967798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.967798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.908688 (E_RNA)
where:
Base-Base interactions energy: -373.851
where: short stacking energy: -157.641
Base-Backbone interact. energy: 0.730
local terms energy: -157.788186
where:
bonds (distance) C4'-P energy: -30.990
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -46.722
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -474.455191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.455191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.713049 (E_RNA)
where:
Base-Base interactions energy: -337.200
where: short stacking energy: -141.617
Base-Backbone interact. energy: -0.583
local terms energy: -136.930203
where:
bonds (distance) C4'-P energy: -30.236
bonds (distance) P-C4' energy: -21.833
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -35.826
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -486.959298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.959298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.354043 (E_RNA)
where:
Base-Base interactions energy: -357.221
where: short stacking energy: -139.950
Base-Backbone interact. energy: 0.385
local terms energy: -130.517428
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -33.375
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -469.861873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.861873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.384542 (E_RNA)
where:
Base-Base interactions energy: -338.158
where: short stacking energy: -141.450
Base-Backbone interact. energy: -1.402
local terms energy: -130.825126
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -16.236
flat angles C4'-P-C4' energy: -26.753
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -39.219
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -427.723863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.723863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.406752 (E_RNA)
where:
Base-Base interactions energy: -306.160
where: short stacking energy: -128.831
Base-Backbone interact. energy: 0.311
local terms energy: -124.557931
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -32.392
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -429.677014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.229627 (E_RNA)
where:
Base-Base interactions energy: -309.203
where: short stacking energy: -123.667
Base-Backbone interact. energy: -0.713
local terms energy: -121.313818
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -22.849
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -32.109
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -333.804142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.804142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.953577 (E_RNA)
where:
Base-Base interactions energy: -237.866
where: short stacking energy: -107.169
Base-Backbone interact. energy: -0.029
local terms energy: -102.058383
where:
bonds (distance) C4'-P energy: -17.406
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -28.035
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -21.717
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -395.402926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.402926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.294808 (E_RNA)
where:
Base-Base interactions energy: -283.087
where: short stacking energy: -106.141
Base-Backbone interact. energy: 1.705
local terms energy: -114.913101
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -16.702
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -535.786481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.786481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.268987 (E_RNA)
where:
Base-Base interactions energy: -382.760
where: short stacking energy: -173.412
Base-Backbone interact. energy: -0.159
local terms energy: -154.349986
where:
bonds (distance) C4'-P energy: -24.647
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -49.913
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -475.482882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.482882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.032602 (E_RNA)
where:
Base-Base interactions energy: -344.577
where: short stacking energy: -134.846
Base-Backbone interact. energy: 0.464
local terms energy: -131.919210
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -30.515
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -471.100894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.100894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.325185 (E_RNA)
where:
Base-Base interactions energy: -329.465
where: short stacking energy: -134.995
Base-Backbone interact. energy: -1.341
local terms energy: -140.519527
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -20.589
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -36.554
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -463.290038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.924913 (E_RNA)
where:
Base-Base interactions energy: -321.683
where: short stacking energy: -129.173
Base-Backbone interact. energy: 0.708
local terms energy: -142.949090
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -31.336
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -436.903743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.903743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.464199 (E_RNA)
where:
Base-Base interactions energy: -318.863
where: short stacking energy: -124.167
Base-Backbone interact. energy: -0.332
local terms energy: -118.269330
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -22.670
flat angles P-C4'-P energy: -18.981
tors. eta vs tors. theta energy: -32.918
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -419.247469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.247469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.496370 (E_RNA)
where:
Base-Base interactions energy: -305.492
where: short stacking energy: -126.893
Base-Backbone interact. energy: 1.206
local terms energy: -116.210257
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -21.688
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -32.265
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -339.118113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.118113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.888783 (E_RNA)
where:
Base-Base interactions energy: -230.570
where: short stacking energy: -95.626
Base-Backbone interact. energy: 1.316
local terms energy: -117.634760
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -24.288
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -24.775
Dist. restrs. and SS energy: 7.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -410.795509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.795509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.914773 (E_RNA)
where:
Base-Base interactions energy: -312.444
where: short stacking energy: -113.176
Base-Backbone interact. energy: -0.853
local terms energy: -98.618108
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -21.931
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -544.591619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.591619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.592864 (E_RNA)
where:
Base-Base interactions energy: -379.631
where: short stacking energy: -161.953
Base-Backbone interact. energy: 0.549
local terms energy: -166.510970
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -29.647
flat angles C4'-P-C4' energy: -34.328
flat angles P-C4'-P energy: -26.533
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -491.309958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.309958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.001641 (E_RNA)
where:
Base-Base interactions energy: -350.408
where: short stacking energy: -134.889
Base-Backbone interact. energy: -0.883
local terms energy: -140.710010
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -36.321
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -484.746236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.746236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.995292 (E_RNA)
where:
Base-Base interactions energy: -343.004
where: short stacking energy: -136.177
Base-Backbone interact. energy: -0.194
local terms energy: -141.797733
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -25.338
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -36.328
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -463.584345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.584345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.993757 (E_RNA)
where:
Base-Base interactions energy: -328.886
where: short stacking energy: -139.701
Base-Backbone interact. energy: -0.854
local terms energy: -134.253577
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -424.142348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.644912 (E_RNA)
where:
Base-Base interactions energy: -304.231
where: short stacking energy: -112.611
Base-Backbone interact. energy: -0.349
local terms energy: -120.064864
where:
bonds (distance) C4'-P energy: -16.650
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -30.656
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -442.549083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.549083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.600895 (E_RNA)
where:
Base-Base interactions energy: -315.343
where: short stacking energy: -119.124
Base-Backbone interact. energy: 0.724
local terms energy: -131.269041
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -36.929
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -378.578995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.578995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.076411 (E_RNA)
where:
Base-Base interactions energy: -265.421
where: short stacking energy: -96.226
Base-Backbone interact. energy: -0.302
local terms energy: -113.352763
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -29.482
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -20.922
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -332.497374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.497374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.978364 (E_RNA)
where:
Base-Base interactions energy: -223.354
where: short stacking energy: -90.583
Base-Backbone interact. energy: -1.427
local terms energy: -114.197978
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -18.206
tors. eta vs tors. theta energy: -19.248
Dist. restrs. and SS energy: 6.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -538.396411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.396411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.924901 (E_RNA)
where:
Base-Base interactions energy: -384.454
where: short stacking energy: -167.154
Base-Backbone interact. energy: -0.579
local terms energy: -154.891932
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -25.111
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -52.100
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -503.593562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.593562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.692514 (E_RNA)
where:
Base-Base interactions energy: -360.696
where: short stacking energy: -156.758
Base-Backbone interact. energy: -0.940
local terms energy: -142.056716
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -35.607
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -474.147788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.147788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.192182 (E_RNA)
where:
Base-Base interactions energy: -340.136
where: short stacking energy: -130.143
Base-Backbone interact. energy: 0.630
local terms energy: -134.686796
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -31.960
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -454.785474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.785474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.180872 (E_RNA)
where:
Base-Base interactions energy: -312.952
where: short stacking energy: -129.290
Base-Backbone interact. energy: 0.372
local terms energy: -142.601190
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -36.509
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -423.461795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.461795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.074292 (E_RNA)
where:
Base-Base interactions energy: -298.985
where: short stacking energy: -113.860
Base-Backbone interact. energy: -0.118
local terms energy: -125.970621
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -19.647
tors. eta vs tors. theta energy: -28.084
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -399.929925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.929925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.002770 (E_RNA)
where:
Base-Base interactions energy: -279.092
where: short stacking energy: -110.618
Base-Backbone interact. energy: -0.179
local terms energy: -122.731645
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -29.386
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -394.020155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.020155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.814188 (E_RNA)
where:
Base-Base interactions energy: -288.182
where: short stacking energy: -114.050
Base-Backbone interact. energy: -0.694
local terms energy: -108.938517
where:
bonds (distance) C4'-P energy: -8.200
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -16.711
tors. eta vs tors. theta energy: -33.140
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -338.284624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.284624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.701653 (E_RNA)
where:
Base-Base interactions energy: -241.965
where: short stacking energy: -99.029
Base-Backbone interact. energy: -1.242
local terms energy: -102.494128
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -24.501
flat angles C4'-P-C4' energy: -24.202
flat angles P-C4'-P energy: -8.852
tors. eta vs tors. theta energy: -19.021
Dist. restrs. and SS energy: 7.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -532.841269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.841269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.045996 (E_RNA)
where:
Base-Base interactions energy: -369.783
where: short stacking energy: -158.152
Base-Backbone interact. energy: 0.384
local terms energy: -166.647175
where:
bonds (distance) C4'-P energy: -23.778
bonds (distance) P-C4' energy: -35.247
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -27.050
tors. eta vs tors. theta energy: -49.393
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -483.550431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.550431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.988863 (E_RNA)
where:
Base-Base interactions energy: -342.978
where: short stacking energy: -139.803
Base-Backbone interact. energy: 0.410
local terms energy: -141.420812
where:
bonds (distance) C4'-P energy: -21.924
bonds (distance) P-C4' energy: -33.644
flat angles C4'-P-C4' energy: -26.104
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -40.279
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -483.559819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.559819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.235823 (E_RNA)
where:
Base-Base interactions energy: -325.607
where: short stacking energy: -135.681
Base-Backbone interact. energy: -0.635
local terms energy: -157.993250
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -26.023
tors. eta vs tors. theta energy: -39.859
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -466.600475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.600475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.218730 (E_RNA)
where:
Base-Base interactions energy: -337.970
where: short stacking energy: -139.039
Base-Backbone interact. energy: -1.845
local terms energy: -127.404456
where:
bonds (distance) C4'-P energy: -23.745
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -24.496
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -32.031
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -424.761084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.761084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.377338 (E_RNA)
where:
Base-Base interactions energy: -313.985
where: short stacking energy: -122.856
Base-Backbone interact. energy: -1.257
local terms energy: -110.135912
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -27.330
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -399.254703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.759190 (E_RNA)
where:
Base-Base interactions energy: -278.994
where: short stacking energy: -106.543
Base-Backbone interact. energy: -2.160
local terms energy: -118.604391
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -19.866
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -404.042911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.042911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.557352 (E_RNA)
where:
Base-Base interactions energy: -279.163
where: short stacking energy: -107.037
Base-Backbone interact. energy: -0.337
local terms energy: -129.057896
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -20.264
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -33.245
Dist. restrs. and SS energy: 4.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -328.624042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.624042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.552314 (E_RNA)
where:
Base-Base interactions energy: -233.258
where: short stacking energy: -87.325
Base-Backbone interact. energy: 0.873
local terms energy: -101.167444
where:
bonds (distance) C4'-P energy: -14.909
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -24.598
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -17.430
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -524.033313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.034546 (E_RNA)
where:
Base-Base interactions energy: -376.236
where: short stacking energy: -154.482
Base-Backbone interact. energy: -0.127
local terms energy: -150.671884
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -44.757
Dist. restrs. and SS energy: 3.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -499.999076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.999076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.178441 (E_RNA)
where:
Base-Base interactions energy: -353.594
where: short stacking energy: -145.085
Base-Backbone interact. energy: -0.290
local terms energy: -146.294485
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -36.086
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -503.832570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.001232 (E_RNA)
where:
Base-Base interactions energy: -351.442
where: short stacking energy: -144.834
Base-Backbone interact. energy: -0.550
local terms energy: -152.009456
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -32.113
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -23.659
tors. eta vs tors. theta energy: -38.377
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -447.322002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.322002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.366334 (E_RNA)
where:
Base-Base interactions energy: -318.181
where: short stacking energy: -123.894
Base-Backbone interact. energy: -0.281
local terms energy: -129.904780
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -30.071
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -489.170472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.170472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.651843 (E_RNA)
where:
Base-Base interactions energy: -357.008
where: short stacking energy: -138.861
Base-Backbone interact. energy: -0.793
local terms energy: -131.851089
where:
bonds (distance) C4'-P energy: -25.517
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -35.060
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -373.680386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.680386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.164936 (E_RNA)
where:
Base-Base interactions energy: -254.582
where: short stacking energy: -106.687
Base-Backbone interact. energy: -1.081
local terms energy: -122.572773
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -20.234
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -30.203
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -393.486758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.159773 (E_RNA)
where:
Base-Base interactions energy: -271.787
where: short stacking energy: -106.182
Base-Backbone interact. energy: -2.030
local terms energy: -120.343364
where:
bonds (distance) C4'-P energy: -21.270
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -23.943
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -352.145292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.145292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.692138 (E_RNA)
where:
Base-Base interactions energy: -258.234
where: short stacking energy: -98.106
Base-Backbone interact. energy: -0.105
local terms energy: -96.353218
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -20.844
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -15.316
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -523.453720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.453720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.803495 (E_RNA)
where:
Base-Base interactions energy: -377.478
where: short stacking energy: -150.545
Base-Backbone interact. energy: -0.642
local terms energy: -146.684293
where:
bonds (distance) C4'-P energy: -21.526
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -482.791607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.791607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.087151 (E_RNA)
where:
Base-Base interactions energy: -331.005
where: short stacking energy: -137.602
Base-Backbone interact. energy: -1.916
local terms energy: -150.165966
where:
bonds (distance) C4'-P energy: -31.491
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -37.886
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -441.517200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.517200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.595629 (E_RNA)
where:
Base-Base interactions energy: -322.770
where: short stacking energy: -128.106
Base-Backbone interact. energy: -0.643
local terms energy: -120.182627
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -25.812
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -15.679
tors. eta vs tors. theta energy: -35.126
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -461.327089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.327089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.726425 (E_RNA)
where:
Base-Base interactions energy: -334.176
where: short stacking energy: -138.378
Base-Backbone interact. energy: 2.198
local terms energy: -129.748456
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -33.930
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -462.631808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.631808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.005125 (E_RNA)
where:
Base-Base interactions energy: -330.161
where: short stacking energy: -131.841
Base-Backbone interact. energy: -1.392
local terms energy: -131.452041
where:
bonds (distance) C4'-P energy: -19.414
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -35.083
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -381.436883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.436883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.806958 (E_RNA)
where:
Base-Base interactions energy: -264.012
where: short stacking energy: -111.055
Base-Backbone interact. energy: 3.085
local terms energy: -124.879407
where:
bonds (distance) C4'-P energy: -19.382
bonds (distance) P-C4' energy: -33.039
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -14.645
tors. eta vs tors. theta energy: -28.423
Dist. restrs. and SS energy: 4.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -383.905404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.905404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.852165 (E_RNA)
where:
Base-Base interactions energy: -268.423
where: short stacking energy: -97.285
Base-Backbone interact. energy: -0.184
local terms energy: -117.245627
where:
bonds (distance) C4'-P energy: -21.352
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -23.032
flat angles P-C4'-P energy: -16.767
tors. eta vs tors. theta energy: -25.909
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -369.430094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.430094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.924617 (E_RNA)
where:
Base-Base interactions energy: -258.713
where: short stacking energy: -96.848
Base-Backbone interact. energy: -0.652
local terms energy: -113.560238
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -22.339
flat angles P-C4'-P energy: -10.506
tors. eta vs tors. theta energy: -21.545
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -537.486324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.486324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.061784 (E_RNA)
where:
Base-Base interactions energy: -387.890
where: short stacking energy: -165.462
Base-Backbone interact. energy: -0.014
local terms energy: -151.157584
where:
bonds (distance) C4'-P energy: -26.850
bonds (distance) P-C4' energy: -23.496
flat angles C4'-P-C4' energy: -33.995
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -46.959
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -496.067214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.067214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.113558 (E_RNA)
where:
Base-Base interactions energy: -359.501
where: short stacking energy: -148.132
Base-Backbone interact. energy: -0.960
local terms energy: -135.653017
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -16.147
tors. eta vs tors. theta energy: -32.992
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -437.226785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.226785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.095498 (E_RNA)
where:
Base-Base interactions energy: -302.181
where: short stacking energy: -121.170
Base-Backbone interact. energy: -0.704
local terms energy: -141.815156
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -33.683
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -453.697882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.788779 (E_RNA)
where:
Base-Base interactions energy: -331.958
where: short stacking energy: -126.162
Base-Backbone interact. energy: -0.602
local terms energy: -121.228818
where:
bonds (distance) C4'-P energy: -18.282
bonds (distance) P-C4' energy: -22.253
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -32.525
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -471.000182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.000182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.315264 (E_RNA)
where:
Base-Base interactions energy: -332.139
where: short stacking energy: -132.293
Base-Backbone interact. energy: -0.788
local terms energy: -138.388722
where:
bonds (distance) C4'-P energy: -20.644
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -34.295
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -387.258365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.258365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.853508 (E_RNA)
where:
Base-Base interactions energy: -274.192
where: short stacking energy: -103.181
Base-Backbone interact. energy: -0.540
local terms energy: -113.121470
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -19.874
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -379.489845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.489845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.751678 (E_RNA)
where:
Base-Base interactions energy: -267.643
where: short stacking energy: -109.878
Base-Backbone interact. energy: -0.868
local terms energy: -115.240448
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -25.100
Dist. restrs. and SS energy: 4.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -370.707154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.707154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.478487 (E_RNA)
where:
Base-Base interactions energy: -265.314
where: short stacking energy: -102.770
Base-Backbone interact. energy: -0.198
local terms energy: -107.965867
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -7.808
tors. eta vs tors. theta energy: -20.596
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -542.097359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.623724 (E_RNA)
where:
Base-Base interactions energy: -387.063
where: short stacking energy: -160.629
Base-Backbone interact. energy: -0.004
local terms energy: -156.556378
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -24.901
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -49.745
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -479.144300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.144300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.215843 (E_RNA)
where:
Base-Base interactions energy: -339.748
where: short stacking energy: -137.017
Base-Backbone interact. energy: -1.244
local terms energy: -138.223848
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -21.974
tors. eta vs tors. theta energy: -33.576
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -476.740985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.740985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.091309 (E_RNA)
where:
Base-Base interactions energy: -346.049
where: short stacking energy: -143.957
Base-Backbone interact. energy: 0.176
local terms energy: -131.217888
where:
bonds (distance) C4'-P energy: -19.840
bonds (distance) P-C4' energy: -18.049
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -36.862
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -450.944687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.944687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.418026 (E_RNA)
where:
Base-Base interactions energy: -325.409
where: short stacking energy: -136.120
Base-Backbone interact. energy: -0.669
local terms energy: -126.340146
where:
bonds (distance) C4'-P energy: -22.976
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -22.350
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -36.293
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -466.239141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.239141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.689836 (E_RNA)
where:
Base-Base interactions energy: -333.354
where: short stacking energy: -131.834
Base-Backbone interact. energy: -1.429
local terms energy: -131.906823
where:
bonds (distance) C4'-P energy: -25.517
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -25.569
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -33.892
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -383.709770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.709770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.655932 (E_RNA)
where:
Base-Base interactions energy: -280.028
where: short stacking energy: -105.342
Base-Backbone interact. energy: -0.150
local terms energy: -106.478321
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -19.496
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -381.587226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.587226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.666637 (E_RNA)
where:
Base-Base interactions energy: -278.851
where: short stacking energy: -115.610
Base-Backbone interact. energy: 1.670
local terms energy: -105.485393
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -15.494
tors. eta vs tors. theta energy: -25.580
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -360.934570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.934570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.039373 (E_RNA)
where:
Base-Base interactions energy: -249.351
where: short stacking energy: -95.784
Base-Backbone interact. energy: -1.042
local terms energy: -114.646512
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -21.095
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -27.430
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -545.687280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.687280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.699103 (E_RNA)
where:
Base-Base interactions energy: -396.330
where: short stacking energy: -162.587
Base-Backbone interact. energy: -0.022
local terms energy: -151.346902
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -42.943
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -507.878526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.878526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.123895 (E_RNA)
where:
Base-Base interactions energy: -359.421
where: short stacking energy: -147.990
Base-Backbone interact. energy: -0.512
local terms energy: -148.191440
where:
bonds (distance) C4'-P energy: -30.594
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -38.145
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -474.524874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.524874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.736130 (E_RNA)
where:
Base-Base interactions energy: -336.221
where: short stacking energy: -142.873
Base-Backbone interact. energy: -0.558
local terms energy: -137.957519
where:
bonds (distance) C4'-P energy: -19.213
bonds (distance) P-C4' energy: -31.048
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -34.894
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -483.057750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.143960 (E_RNA)
where:
Base-Base interactions energy: -349.296
where: short stacking energy: -132.589
Base-Backbone interact. energy: -0.313
local terms energy: -133.534207
where:
bonds (distance) C4'-P energy: -21.538
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -38.712
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -453.497964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.497964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.495064 (E_RNA)
where:
Base-Base interactions energy: -325.608
where: short stacking energy: -139.116
Base-Backbone interact. energy: -0.057
local terms energy: -130.038289
where:
bonds (distance) C4'-P energy: -25.858
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -36.405
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -388.136192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.136192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.935304 (E_RNA)
where:
Base-Base interactions energy: -280.169
where: short stacking energy: -100.258
Base-Backbone interact. energy: -0.748
local terms energy: -109.018202
where:
bonds (distance) C4'-P energy: -23.178
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -23.133
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -410.350497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.350497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.485387 (E_RNA)
where:
Base-Base interactions energy: -283.777
where: short stacking energy: -109.076
Base-Backbone interact. energy: -0.256
local terms energy: -127.452731
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -24.229
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -353.340061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.340061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.134824 (E_RNA)
where:
Base-Base interactions energy: -244.292
where: short stacking energy: -107.554
Base-Backbone interact. energy: -0.225
local terms energy: -118.433257
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -26.595
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -26.511
Dist. restrs. and SS energy: 7.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -554.464700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.464700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.807151 (E_RNA)
where:
Base-Base interactions energy: -396.602
where: short stacking energy: -166.316
Base-Backbone interact. energy: -0.027
local terms energy: -159.177513
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -32.034
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -44.393
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -501.716722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.716722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.556165 (E_RNA)
where:
Base-Base interactions energy: -361.356
where: short stacking energy: -158.494
Base-Backbone interact. energy: -1.233
local terms energy: -139.967496
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -40.392
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -492.771060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.771060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.975993 (E_RNA)
where:
Base-Base interactions energy: -363.932
where: short stacking energy: -142.692
Base-Backbone interact. energy: -0.438
local terms energy: -128.606589
where:
bonds (distance) C4'-P energy: -21.920
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -26.259
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -35.773
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -467.209999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.209999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.749156 (E_RNA)
where:
Base-Base interactions energy: -322.938
where: short stacking energy: -133.065
Base-Backbone interact. energy: -0.564
local terms energy: -144.246326
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -37.206
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -429.286975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.286975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.525141 (E_RNA)
where:
Base-Base interactions energy: -317.081
where: short stacking energy: -124.483
Base-Backbone interact. energy: -0.096
local terms energy: -113.348943
where:
bonds (distance) C4'-P energy: -12.279
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -21.179
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -29.367
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -391.853513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.853513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.485202 (E_RNA)
where:
Base-Base interactions energy: -278.116
where: short stacking energy: -109.264
Base-Backbone interact. energy: -1.636
local terms energy: -113.733193
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -22.749
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -24.962
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -382.769463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.769463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.443099 (E_RNA)
where:
Base-Base interactions energy: -268.752
where: short stacking energy: -102.363
Base-Backbone interact. energy: -0.089
local terms energy: -114.602213
where:
bonds (distance) C4'-P energy: -14.332
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -21.607
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -380.659959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.659959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.674332 (E_RNA)
where:
Base-Base interactions energy: -269.696
where: short stacking energy: -103.743
Base-Backbone interact. energy: -0.362
local terms energy: -112.215310
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -24.309
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -21.331
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -538.855753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.855753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.393984 (E_RNA)
where:
Base-Base interactions energy: -377.137
where: short stacking energy: -161.930
Base-Backbone interact. energy: -0.153
local terms energy: -163.103851
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -34.553
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -46.700
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -497.861935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.861935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.759469 (E_RNA)
where:
Base-Base interactions energy: -353.827
where: short stacking energy: -151.941
Base-Backbone interact. energy: 1.449
local terms energy: -146.724900
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -39.299
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -486.949566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.949566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.898050 (E_RNA)
where:
Base-Base interactions energy: -347.780
where: short stacking energy: -144.609
Base-Backbone interact. energy: -0.740
local terms energy: -139.377472
where:
bonds (distance) C4'-P energy: -21.609
bonds (distance) P-C4' energy: -27.417
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -38.572
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -409.139538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.139538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.659183 (E_RNA)
where:
Base-Base interactions energy: -302.108
where: short stacking energy: -125.383
Base-Backbone interact. energy: -0.839
local terms energy: -107.984742
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -22.576
flat angles P-C4'-P energy: -10.504
tors. eta vs tors. theta energy: -24.376
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -460.386727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.386727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.683933 (E_RNA)
where:
Base-Base interactions energy: -332.974
where: short stacking energy: -129.008
Base-Backbone interact. energy: -0.879
local terms energy: -126.831103
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -24.968
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -35.241
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -419.852093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.852093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.043882 (E_RNA)
where:
Base-Base interactions energy: -297.100
where: short stacking energy: -119.443
Base-Backbone interact. energy: -1.019
local terms energy: -123.924876
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -27.465
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -373.225812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.225812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.564776 (E_RNA)
where:
Base-Base interactions energy: -273.199
where: short stacking energy: -103.241
Base-Backbone interact. energy: 1.409
local terms energy: -102.774758
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -21.300
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -384.360792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.360792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.277772 (E_RNA)
where:
Base-Base interactions energy: -274.344
where: short stacking energy: -108.647
Base-Backbone interact. energy: 0.446
local terms energy: -111.379341
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -23.047
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -23.704
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -542.728555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.728555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.957936 (E_RNA)
where:
Base-Base interactions energy: -387.502
where: short stacking energy: -158.012
Base-Backbone interact. energy: -0.284
local terms energy: -156.171720
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -22.841
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -47.466
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -500.959263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.959263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.029883 (E_RNA)
where:
Base-Base interactions energy: -360.147
where: short stacking energy: -145.214
Base-Backbone interact. energy: 1.568
local terms energy: -144.989743
where:
bonds (distance) C4'-P energy: -21.397
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -38.240
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -477.757560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.757560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.399896 (E_RNA)
where:
Base-Base interactions energy: -343.220
where: short stacking energy: -136.056
Base-Backbone interact. energy: -0.803
local terms energy: -134.377028
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -36.198
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -432.489566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.489566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.658051 (E_RNA)
where:
Base-Base interactions energy: -298.734
where: short stacking energy: -118.367
Base-Backbone interact. energy: -0.222
local terms energy: -134.850399
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -28.891
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -464.659893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.895364 (E_RNA)
where:
Base-Base interactions energy: -329.002
where: short stacking energy: -133.166
Base-Backbone interact. energy: -0.006
local terms energy: -135.887291
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -26.150
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -35.691
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -398.484021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.484021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.625449 (E_RNA)
where:
Base-Base interactions energy: -278.490
where: short stacking energy: -107.982
Base-Backbone interact. energy: 0.029
local terms energy: -122.164505
where:
bonds (distance) C4'-P energy: -23.592
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -24.500
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -26.948
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -388.029799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.029799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.079271 (E_RNA)
where:
Base-Base interactions energy: -280.275
where: short stacking energy: -98.268
Base-Backbone interact. energy: 1.078
local terms energy: -110.882340
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -23.223
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -344.602558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.602558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.368412 (E_RNA)
where:
Base-Base interactions energy: -253.841
where: short stacking energy: -100.230
Base-Backbone interact. energy: -0.526
local terms energy: -96.001582
where:
bonds (distance) C4'-P energy: -18.836
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -21.553
flat angles P-C4'-P energy: -9.528
tors. eta vs tors. theta energy: -18.135
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -536.391252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.391252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.176706 (E_RNA)
where:
Base-Base interactions energy: -374.459
where: short stacking energy: -159.435
Base-Backbone interact. energy: -0.002
local terms energy: -164.605195
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -27.853
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 1.785 (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: 8
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -502.455727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.455727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.680522 (E_RNA)
where:
Base-Base interactions energy: -358.955
where: short stacking energy: -138.409
Base-Backbone interact. energy: -0.475
local terms energy: -143.338686
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -29.136
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -35.027
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -481.601678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.601678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.816330 (E_RNA)
where:
Base-Base interactions energy: -346.043
where: short stacking energy: -142.680
Base-Backbone interact. energy: 3.143
local terms energy: -139.932313
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -32.964
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -38.829
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -459.894862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.894862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.286570 (E_RNA)
where:
Base-Base interactions energy: -320.728
where: short stacking energy: -134.587
Base-Backbone interact. energy: -0.459
local terms energy: -139.099216
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -23.596
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -38.763
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -430.096316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.096316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.856773 (E_RNA)
where:
Base-Base interactions energy: -299.648
where: short stacking energy: -113.898
Base-Backbone interact. energy: -0.315
local terms energy: -131.906307
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -36.927
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -408.928460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.844879 (E_RNA)
where:
Base-Base interactions energy: -288.654
where: short stacking energy: -110.928
Base-Backbone interact. energy: -0.277
local terms energy: -122.914112
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -28.789
flat angles C4'-P-C4' energy: -23.673
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -27.391
Dist. restrs. and SS energy: 2.916 (S_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: 355
Temperature: 1.285714
Total energy: -395.911834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.911834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.144147 (E_RNA)
where:
Base-Base interactions energy: -279.976
where: short stacking energy: -117.299
Base-Backbone interact. energy: 2.010
local terms energy: -120.177738
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -10.449
tors. eta vs tors. theta energy: -28.470
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -329.539397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.247552 (E_RNA)
where:
Base-Base interactions energy: -241.861
where: short stacking energy: -102.933
Base-Backbone interact. energy: 1.768
local terms energy: -98.154928
where:
bonds (distance) C4'-P energy: -20.326
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -24.527
flat angles P-C4'-P energy: -5.272
tors. eta vs tors. theta energy: -24.028
Dist. restrs. and SS energy: 8.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -537.409361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.409361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.540745 (E_RNA)
where:
Base-Base interactions energy: -380.851
where: short stacking energy: -153.431
Base-Backbone interact. energy: -0.791
local terms energy: -158.126088
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -41.480
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -498.305189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.305189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.461702 (E_RNA)
where:
Base-Base interactions energy: -355.605
where: short stacking energy: -141.616
Base-Backbone interact. energy: -1.331
local terms energy: -141.525765
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -36.931
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -482.645917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.645917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.768419 (E_RNA)
where:
Base-Base interactions energy: -353.094
where: short stacking energy: -136.085
Base-Backbone interact. energy: 0.667
local terms energy: -133.915342
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -38.913
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -474.792174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.792174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.895054 (E_RNA)
where:
Base-Base interactions energy: -327.857
where: short stacking energy: -140.043
Base-Backbone interact. energy: -0.815
local terms energy: -146.222957
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -35.761
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -437.827229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.827229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.303497 (E_RNA)
where:
Base-Base interactions energy: -302.388
where: short stacking energy: -131.436
Base-Backbone interact. energy: -0.289
local terms energy: -135.626314
where:
bonds (distance) C4'-P energy: -29.706
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -28.019
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -34.979
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -418.963950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.963950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.381343 (E_RNA)
where:
Base-Base interactions energy: -297.557
where: short stacking energy: -117.663
Base-Backbone interact. energy: 0.414
local terms energy: -124.238931
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -21.714
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -18.607
tors. eta vs tors. theta energy: -29.651
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -336.426107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.426107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.943055 (E_RNA)
where:
Base-Base interactions energy: -232.907
where: short stacking energy: -95.327
Base-Backbone interact. energy: -0.804
local terms energy: -108.232183
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -23.306
flat angles C4'-P-C4' energy: -23.454
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -22.860
Dist. restrs. and SS energy: 5.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -377.340000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.340000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.082513 (E_RNA)
where:
Base-Base interactions energy: -270.373
where: short stacking energy: -102.191
Base-Backbone interact. energy: -0.575
local terms energy: -111.133975
where:
bonds (distance) C4'-P energy: -25.409
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -21.440
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -536.107610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.107610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.639571 (E_RNA)
where:
Base-Base interactions energy: -382.328
where: short stacking energy: -158.637
Base-Backbone interact. energy: -0.007
local terms energy: -155.304433
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -42.902
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -490.828177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.828177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.882605 (E_RNA)
where:
Base-Base interactions energy: -346.219
where: short stacking energy: -139.954
Base-Backbone interact. energy: -0.433
local terms energy: -146.160088
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -40.701
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -488.529738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.529738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.811438 (E_RNA)
where:
Base-Base interactions energy: -360.492
where: short stacking energy: -143.749
Base-Backbone interact. energy: -0.799
local terms energy: -127.520514
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -14.348
tors. eta vs tors. theta energy: -36.116
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -449.873542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.873542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.341724 (E_RNA)
where:
Base-Base interactions energy: -311.641
where: short stacking energy: -134.906
Base-Backbone interact. energy: 1.988
local terms energy: -143.688954
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -24.708
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -42.195
Dist. restrs. and SS energy: 3.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -456.205879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.205879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.983433 (E_RNA)
where:
Base-Base interactions energy: -326.610
where: short stacking energy: -132.889
Base-Backbone interact. energy: -0.620
local terms energy: -129.753273
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -35.288
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -401.462055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.462055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.620767 (E_RNA)
where:
Base-Base interactions energy: -298.809
where: short stacking energy: -119.803
Base-Backbone interact. energy: -1.507
local terms energy: -103.305305
where:
bonds (distance) C4'-P energy: -10.924
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -29.205
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -349.109918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.109918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.906209 (E_RNA)
where:
Base-Base interactions energy: -255.729
where: short stacking energy: -95.058
Base-Backbone interact. energy: -1.102
local terms energy: -97.074789
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -23.291
flat angles P-C4'-P energy: -14.036
tors. eta vs tors. theta energy: -15.865
Dist. restrs. and SS energy: 4.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -375.783218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.783218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.281656 (E_RNA)
where:
Base-Base interactions energy: -267.994
where: short stacking energy: -104.339
Base-Backbone interact. energy: -0.300
local terms energy: -108.986912
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -23.558
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -501.222572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.360836 (E_RNA)
where:
Base-Base interactions energy: -362.170
where: short stacking energy: -146.815
Base-Backbone interact. energy: -0.303
local terms energy: -140.798279
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -41.266
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -536.023293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.023293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.425853 (E_RNA)
where:
Base-Base interactions energy: -384.649
where: short stacking energy: -155.998
Base-Backbone interact. energy: -0.022
local terms energy: -152.887637
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -468.881199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.881199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.076077 (E_RNA)
where:
Base-Base interactions energy: -326.592
where: short stacking energy: -127.624
Base-Backbone interact. energy: -0.766
local terms energy: -142.795532
where:
bonds (distance) C4'-P energy: -26.361
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -36.365
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -475.058640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.058640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.542968 (E_RNA)
where:
Base-Base interactions energy: -346.573
where: short stacking energy: -144.661
Base-Backbone interact. energy: -0.820
local terms energy: -128.150630
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -36.234
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -452.564408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.564408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.082523 (E_RNA)
where:
Base-Base interactions energy: -308.983
where: short stacking energy: -128.956
Base-Backbone interact. energy: -0.374
local terms energy: -143.726404
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -37.203
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -388.417106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.417106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.849860 (E_RNA)
where:
Base-Base interactions energy: -282.218
where: short stacking energy: -107.216
Base-Backbone interact. energy: -0.918
local terms energy: -108.713696
where:
bonds (distance) C4'-P energy: -14.311
bonds (distance) P-C4' energy: -27.290
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: -21.964
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -379.919892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.919892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.690474 (E_RNA)
where:
Base-Base interactions energy: -267.195
where: short stacking energy: -98.081
Base-Backbone interact. energy: -0.199
local terms energy: -115.296556
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -24.718
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -26.685
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -328.061342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.061342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.636726 (E_RNA)
where:
Base-Base interactions energy: -223.994
where: short stacking energy: -87.096
Base-Backbone interact. energy: -0.503
local terms energy: -107.138818
where:
bonds (distance) C4'-P energy: -22.917
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -23.161
flat angles P-C4'-P energy: -11.326
tors. eta vs tors. theta energy: -20.543
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -506.414959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.414959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.538431 (E_RNA)
where:
Base-Base interactions energy: -357.941
where: short stacking energy: -154.686
Base-Backbone interact. energy: -0.412
local terms energy: -149.466085
where:
bonds (distance) C4'-P energy: -28.949
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -527.929982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.929982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.449847 (E_RNA)
where:
Base-Base interactions energy: -379.583
where: short stacking energy: -158.203
Base-Backbone interact. energy: -0.002
local terms energy: -150.321841
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -43.465
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -470.664276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.664276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.144816 (E_RNA)
where:
Base-Base interactions energy: -330.956
where: short stacking energy: -141.433
Base-Backbone interact. energy: -0.520
local terms energy: -141.869908
where:
bonds (distance) C4'-P energy: -21.820
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -38.484
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -503.965998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.255336 (E_RNA)
where:
Base-Base interactions energy: -358.457
where: short stacking energy: -137.677
Base-Backbone interact. energy: 0.222
local terms energy: -146.020744
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -36.622
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -460.773596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.773596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.495022 (E_RNA)
where:
Base-Base interactions energy: -336.379
where: short stacking energy: -141.049
Base-Backbone interact. energy: 0.967
local terms energy: -127.082829
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -12.097
tors. eta vs tors. theta energy: -39.415
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -412.405274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.405274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.553586 (E_RNA)
where:
Base-Base interactions energy: -288.004
where: short stacking energy: -112.260
Base-Backbone interact. energy: -0.043
local terms energy: -126.506351
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -24.222
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -26.995
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -389.270124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.270124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.282699 (E_RNA)
where:
Base-Base interactions energy: -273.970
where: short stacking energy: -108.210
Base-Backbone interact. energy: -0.811
local terms energy: -119.501811
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -20.916
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -28.115
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -344.396929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.396929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.150143 (E_RNA)
where:
Base-Base interactions energy: -233.954
where: short stacking energy: -83.357
Base-Backbone interact. energy: -0.557
local terms energy: -115.639024
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -27.305
flat angles P-C4'-P energy: -16.428
tors. eta vs tors. theta energy: -19.474
Dist. restrs. and SS energy: 5.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -542.067973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.067973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.539039 (E_RNA)
where:
Base-Base interactions energy: -387.701
where: short stacking energy: -161.521
Base-Backbone interact. energy: -0.093
local terms energy: -155.744385
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -43.679
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -500.955138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.955138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.924363 (E_RNA)
where:
Base-Base interactions energy: -360.056
where: short stacking energy: -157.131
Base-Backbone interact. energy: 0.096
local terms energy: -142.256537
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -39.540
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -488.233070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.233070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.581482 (E_RNA)
where:
Base-Base interactions energy: -344.939
where: short stacking energy: -143.186
Base-Backbone interact. energy: -1.330
local terms energy: -142.312577
where:
bonds (distance) C4'-P energy: -22.028
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -38.469
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -454.942550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.942550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.270091 (E_RNA)
where:
Base-Base interactions energy: -331.541
where: short stacking energy: -131.577
Base-Backbone interact. energy: -0.215
local terms energy: -124.671154
where:
bonds (distance) C4'-P energy: -18.773
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -34.364
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -446.066996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.066996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.818301 (E_RNA)
where:
Base-Base interactions energy: -318.212
where: short stacking energy: -125.577
Base-Backbone interact. energy: 0.896
local terms energy: -129.502924
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -23.534
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -15.879
tors. eta vs tors. theta energy: -34.870
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -406.831419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.831419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.880602 (E_RNA)
where:
Base-Base interactions energy: -288.978
where: short stacking energy: -115.931
Base-Backbone interact. energy: -0.568
local terms energy: -120.384126
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -13.892
tors. eta vs tors. theta energy: -28.447
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -406.491656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.491656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.933421 (E_RNA)
where:
Base-Base interactions energy: -304.041
where: short stacking energy: -125.645
Base-Backbone interact. energy: 3.581
local terms energy: -109.473217
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -22.961
flat angles P-C4'-P energy: -11.865
tors. eta vs tors. theta energy: -35.543
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -329.169218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.169218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.611972 (E_RNA)
where:
Base-Base interactions energy: -227.857
where: short stacking energy: -87.413
Base-Backbone interact. energy: -0.706
local terms energy: -104.049855
where:
bonds (distance) C4'-P energy: -25.566
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -22.317
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -21.794
Dist. restrs. and SS energy: 3.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -539.108838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.108838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.633933 (E_RNA)
where:
Base-Base interactions energy: -376.118
where: short stacking energy: -160.420
Base-Backbone interact. energy: -0.064
local terms energy: -164.451284
where:
bonds (distance) C4'-P energy: -32.750
bonds (distance) P-C4' energy: -32.758
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -46.072
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -491.217058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.217058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.339312 (E_RNA)
where:
Base-Base interactions energy: -346.160
where: short stacking energy: -137.420
Base-Backbone interact. energy: 0.130
local terms energy: -147.309339
where:
bonds (distance) C4'-P energy: -32.600
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -23.164
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -40.532
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -479.613352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.997540 (E_RNA)
where:
Base-Base interactions energy: -343.561
where: short stacking energy: -140.647
Base-Backbone interact. energy: -1.433
local terms energy: -135.003975
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -38.243
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -463.702934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.702934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.358946 (E_RNA)
where:
Base-Base interactions energy: -324.144
where: short stacking energy: -135.761
Base-Backbone interact. energy: -1.377
local terms energy: -138.838264
where:
bonds (distance) C4'-P energy: -31.529
bonds (distance) P-C4' energy: -22.537
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -33.118
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -430.766953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.837931 (E_RNA)
where:
Base-Base interactions energy: -296.870
where: short stacking energy: -119.257
Base-Backbone interact. energy: -0.334
local terms energy: -135.327130
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -37.398
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -406.201234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.201234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.721704 (E_RNA)
where:
Base-Base interactions energy: -286.634
where: short stacking energy: -111.272
Base-Backbone interact. energy: -1.211
local terms energy: -121.876667
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -23.675
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -27.091
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -408.740535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.740535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.034281 (E_RNA)
where:
Base-Base interactions energy: -306.310
where: short stacking energy: -121.512
Base-Backbone interact. energy: -0.506
local terms energy: -104.203462
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -21.922
flat angles C4'-P-C4' energy: -21.808
flat angles P-C4'-P energy: -13.317
tors. eta vs tors. theta energy: -31.743
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -337.356142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.356142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.242913 (E_RNA)
where:
Base-Base interactions energy: -235.355
where: short stacking energy: -84.860
Base-Backbone interact. energy: 0.658
local terms energy: -104.546041
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -22.937
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -22.274
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -532.286010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.286010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.496980 (E_RNA)
where:
Base-Base interactions energy: -374.284
where: short stacking energy: -162.091
Base-Backbone interact. energy: -1.075
local terms energy: -158.138819
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -44.557
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -483.255835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.255835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.526474 (E_RNA)
where:
Base-Base interactions energy: -349.716
where: short stacking energy: -137.649
Base-Backbone interact. energy: -0.805
local terms energy: -134.005556
where:
bonds (distance) C4'-P energy: -30.175
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -38.771
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -482.035900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.035900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.207107 (E_RNA)
where:
Base-Base interactions energy: -352.766
where: short stacking energy: -143.629
Base-Backbone interact. energy: -0.743
local terms energy: -128.697577
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -10.144
tors. eta vs tors. theta energy: -37.586
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -469.046466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.046466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.108065 (E_RNA)
where:
Base-Base interactions energy: -323.365
where: short stacking energy: -132.658
Base-Backbone interact. energy: -0.758
local terms energy: -144.984797
where:
bonds (distance) C4'-P energy: -29.515
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -40.709
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -415.219583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.219583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.932550 (E_RNA)
where:
Base-Base interactions energy: -287.032
where: short stacking energy: -112.053
Base-Backbone interact. energy: -0.535
local terms energy: -131.364783
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -29.536
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -425.523465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.523465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.198211 (E_RNA)
where:
Base-Base interactions energy: -311.637
where: short stacking energy: -130.218
Base-Backbone interact. energy: -1.523
local terms energy: -113.037759
where:
bonds (distance) C4'-P energy: -18.546
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -36.366
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -413.530637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.530637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.060424 (E_RNA)
where:
Base-Base interactions energy: -297.584
where: short stacking energy: -115.636
Base-Backbone interact. energy: -0.262
local terms energy: -116.214395
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -25.114
flat angles P-C4'-P energy: -9.840
tors. eta vs tors. theta energy: -25.910
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -322.474507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.474507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.992105 (E_RNA)
where:
Base-Base interactions energy: -240.407
where: short stacking energy: -94.083
Base-Backbone interact. energy: -0.316
local terms energy: -84.268764
where:
bonds (distance) C4'-P energy: -21.716
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -15.924
flat angles P-C4'-P energy: -15.888
tors. eta vs tors. theta energy: -16.731
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -532.099683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.099683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.585282 (E_RNA)
where:
Base-Base interactions energy: -378.553
where: short stacking energy: -162.642
Base-Backbone interact. energy: -0.098
local terms energy: -154.934407
where:
bonds (distance) C4'-P energy: -25.517
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -44.722
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -481.378508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.378508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.469874 (E_RNA)
where:
Base-Base interactions energy: -353.001
where: short stacking energy: -142.052
Base-Backbone interact. energy: -0.466
local terms energy: -129.988407
where:
bonds (distance) C4'-P energy: -21.030
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -37.723
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -486.649807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.736484 (E_RNA)
where:
Base-Base interactions energy: -342.706
where: short stacking energy: -135.186
Base-Backbone interact. energy: -0.511
local terms energy: -143.519391
where:
bonds (distance) C4'-P energy: -22.425
bonds (distance) P-C4' energy: -35.502
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -35.642
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -415.351635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.351635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.554344 (E_RNA)
where:
Base-Base interactions energy: -297.806
where: short stacking energy: -110.842
Base-Backbone interact. energy: 5.971
local terms energy: -127.720228
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -26.030
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -456.673133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.673133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.024036 (E_RNA)
where:
Base-Base interactions energy: -317.987
where: short stacking energy: -129.347
Base-Backbone interact. energy: 3.512
local terms energy: -143.548839
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -35.915
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -415.150005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.150005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.506199 (E_RNA)
where:
Base-Base interactions energy: -297.337
where: short stacking energy: -121.057
Base-Backbone interact. energy: -0.247
local terms energy: -117.922003
where:
bonds (distance) C4'-P energy: -23.170
bonds (distance) P-C4' energy: -16.795
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -28.303
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -401.829106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.829106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.618439 (E_RNA)
where:
Base-Base interactions energy: -270.100
where: short stacking energy: -104.953
Base-Backbone interact. energy: 0.817
local terms energy: -133.463909
where:
bonds (distance) C4'-P energy: -24.859
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -22.548
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -37.590
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -310.891629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.891629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.308273 (E_RNA)
where:
Base-Base interactions energy: -209.803
where: short stacking energy: -89.625
Base-Backbone interact. energy: -0.656
local terms energy: -102.849195
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -23.104
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -18.984
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -537.980670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.980670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.108045 (E_RNA)
where:
Base-Base interactions energy: -379.014
where: short stacking energy: -159.535
Base-Backbone interact. energy: -0.004
local terms energy: -160.090007
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -482.645473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.645473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.781125 (E_RNA)
where:
Base-Base interactions energy: -340.912
where: short stacking energy: -142.209
Base-Backbone interact. energy: 0.706
local terms energy: -144.406168
where:
bonds (distance) C4'-P energy: -28.593
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -26.684
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -37.522
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -491.424433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.424433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.637965 (E_RNA)
where:
Base-Base interactions energy: -353.183
where: short stacking energy: -141.506
Base-Backbone interact. energy: 0.545
local terms energy: -139.616948
where:
bonds (distance) C4'-P energy: -30.080
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -15.372
tors. eta vs tors. theta energy: -36.919
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -427.819370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.819370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.197137 (E_RNA)
where:
Base-Base interactions energy: -292.960
where: short stacking energy: -125.260
Base-Backbone interact. energy: 5.847
local terms energy: -144.084466
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -34.788
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -453.981980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.384886 (E_RNA)
where:
Base-Base interactions energy: -311.454
where: short stacking energy: -132.810
Base-Backbone interact. energy: -0.224
local terms energy: -142.706849
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -38.255
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -428.443044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.443044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.609321 (E_RNA)
where:
Base-Base interactions energy: -313.622
where: short stacking energy: -128.772
Base-Backbone interact. energy: -0.110
local terms energy: -114.877664
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -6.549
tors. eta vs tors. theta energy: -28.638
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -417.930750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.930750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.114729 (E_RNA)
where:
Base-Base interactions energy: -313.820
where: short stacking energy: -110.291
Base-Backbone interact. energy: -0.127
local terms energy: -104.168050
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -14.576
flat angles C4'-P-C4' energy: -22.728
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -26.757
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -335.633929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.633929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.271336 (E_RNA)
where:
Base-Base interactions energy: -234.061
where: short stacking energy: -80.088
Base-Backbone interact. energy: -0.411
local terms energy: -107.800114
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -10.761
tors. eta vs tors. theta energy: -14.129
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -543.335560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.335560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.671235 (E_RNA)
where:
Base-Base interactions energy: -382.275
where: short stacking energy: -160.856
Base-Backbone interact. energy: -0.532
local terms energy: -161.864235
where:
bonds (distance) C4'-P energy: -30.714
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -45.483
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -492.537467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.537467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.967105 (E_RNA)
where:
Base-Base interactions energy: -352.244
where: short stacking energy: -130.353
Base-Backbone interact. energy: -0.663
local terms energy: -140.059856
where:
bonds (distance) C4'-P energy: -22.779
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -35.402
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -484.109378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.109378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.751937 (E_RNA)
where:
Base-Base interactions energy: -348.728
where: short stacking energy: -138.214
Base-Backbone interact. energy: 1.795
local terms energy: -140.854368
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -32.532
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -461.362074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.362074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.033346 (E_RNA)
where:
Base-Base interactions energy: -324.359
where: short stacking energy: -130.972
Base-Backbone interact. energy: -0.504
local terms energy: -137.170579
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -37.154
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -435.305991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.305991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.338556 (E_RNA)
where:
Base-Base interactions energy: -306.800
where: short stacking energy: -130.731
Base-Backbone interact. energy: 6.092
local terms energy: -138.630067
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -33.200
Dist. restrs. and SS energy: 4.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -387.922296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.922296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.868505 (E_RNA)
where:
Base-Base interactions energy: -273.986
where: short stacking energy: -111.003
Base-Backbone interact. energy: -0.268
local terms energy: -114.884647
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -28.530
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -419.208943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.208943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.506194 (E_RNA)
where:
Base-Base interactions energy: -301.994
where: short stacking energy: -108.465
Base-Backbone interact. energy: 0.709
local terms energy: -119.504613
where:
bonds (distance) C4'-P energy: -14.362
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -24.261
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -318.909932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.909932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.693572 (E_RNA)
where:
Base-Base interactions energy: -229.362
where: short stacking energy: -83.706
Base-Backbone interact. energy: -1.872
local terms energy: -94.459442
where:
bonds (distance) C4'-P energy: -7.982
bonds (distance) P-C4' energy: -19.134
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -19.020
Dist. restrs. and SS energy: 6.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -494.688362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.688362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.445440 (E_RNA)
where:
Base-Base interactions energy: -350.309
where: short stacking energy: -131.765
Base-Backbone interact. energy: -0.926
local terms energy: -144.210730
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -35.412
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -521.957559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.957559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.474454 (E_RNA)
where:
Base-Base interactions energy: -364.983
where: short stacking energy: -148.843
Base-Backbone interact. energy: -0.242
local terms energy: -158.249694
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -42.630
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -477.970614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.970614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.030614 (E_RNA)
where:
Base-Base interactions energy: -343.843
where: short stacking energy: -148.722
Base-Backbone interact. energy: -0.777
local terms energy: -133.410355
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -37.976
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -476.306579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.306579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.025398 (E_RNA)
where:
Base-Base interactions energy: -340.014
where: short stacking energy: -141.041
Base-Backbone interact. energy: 3.705
local terms energy: -142.620647
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -23.739
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -35.141
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -413.611440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.611440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.120296 (E_RNA)
where:
Base-Base interactions energy: -297.471
where: short stacking energy: -130.655
Base-Backbone interact. energy: 4.572
local terms energy: -123.221346
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -33.441
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -410.851085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.851085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.727750 (E_RNA)
where:
Base-Base interactions energy: -299.715
where: short stacking energy: -115.948
Base-Backbone interact. energy: 2.548
local terms energy: -115.339597
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -21.273
flat angles C4'-P-C4' energy: -25.154
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -31.962
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -409.363554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.363554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.746683 (E_RNA)
where:
Base-Base interactions energy: -286.087
where: short stacking energy: -114.612
Base-Backbone interact. energy: 0.072
local terms energy: -126.732042
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -30.289
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -28.209
Dist. restrs. and SS energy: 3.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -322.338613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.338613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.713689 (E_RNA)
where:
Base-Base interactions energy: -223.832
where: short stacking energy: -102.435
Base-Backbone interact. energy: -0.358
local terms energy: -103.524014
where:
bonds (distance) C4'-P energy: -9.428
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -19.854
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -502.494769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.494769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.736907 (E_RNA)
where:
Base-Base interactions energy: -364.363
where: short stacking energy: -142.811
Base-Backbone interact. energy: -1.224
local terms energy: -137.150264
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -24.748
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -35.131
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -521.356632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.356632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.623920 (E_RNA)
where:
Base-Base interactions energy: -378.777
where: short stacking energy: -156.855
Base-Backbone interact. energy: -0.218
local terms energy: -143.629145
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -23.737
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -43.206
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -474.532600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.532600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.986191 (E_RNA)
where:
Base-Base interactions energy: -330.620
where: short stacking energy: -137.633
Base-Backbone interact. energy: 0.647
local terms energy: -145.012917
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -24.819
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -42.467
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -476.640005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.640005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.570643 (E_RNA)
where:
Base-Base interactions energy: -340.081
where: short stacking energy: -139.999
Base-Backbone interact. energy: -0.427
local terms energy: -142.020014
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -40.899
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.957 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -424.868905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.868905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.486492 (E_RNA)
where:
Base-Base interactions energy: -308.323
where: short stacking energy: -120.492
Base-Backbone interact. energy: 3.092
local terms energy: -122.255263
where:
bonds (distance) C4'-P energy: -24.490
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -25.978
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -429.608249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.608249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.985800 (E_RNA)
where:
Base-Base interactions energy: -309.090
where: short stacking energy: -126.428
Base-Backbone interact. energy: 0.132
local terms energy: -122.028218
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -25.566
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -29.357
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -390.114777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.228812 (E_RNA)
where:
Base-Base interactions energy: -293.214
where: short stacking energy: -109.149
Base-Backbone interact. energy: -0.551
local terms energy: -98.736805
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -19.556
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -24.348
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -360.319296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.319296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.356825 (E_RNA)
where:
Base-Base interactions energy: -257.140
where: short stacking energy: -96.155
Base-Backbone interact. energy: -0.606
local terms energy: -107.611591
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -22.051
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -27.840
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -513.053172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.053172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.286170 (E_RNA)
where:
Base-Base interactions energy: -368.774
where: short stacking energy: -139.900
Base-Backbone interact. energy: 0.369
local terms energy: -144.880714
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -515.828302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.828302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.005588 (E_RNA)
where:
Base-Base interactions energy: -367.120
where: short stacking energy: -156.167
Base-Backbone interact. energy: -0.006
local terms energy: -150.339446
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -16.954
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -485.225807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.225807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.646606 (E_RNA)
where:
Base-Base interactions energy: -344.916
where: short stacking energy: -144.309
Base-Backbone interact. energy: 0.669
local terms energy: -141.399902
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -25.165
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -38.174
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -455.677427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.677427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.643366 (E_RNA)
where:
Base-Base interactions energy: -331.696
where: short stacking energy: -132.871
Base-Backbone interact. energy: 0.212
local terms energy: -125.158753
where:
bonds (distance) C4'-P energy: -18.718
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -35.321
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -434.583415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.583415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.507349 (E_RNA)
where:
Base-Base interactions energy: -313.301
where: short stacking energy: -114.606
Base-Backbone interact. energy: 0.078
local terms energy: -124.284693
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -29.747
Dist. restrs. and SS energy: 2.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -418.222464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.222464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.078126 (E_RNA)
where:
Base-Base interactions energy: -299.608
where: short stacking energy: -114.236
Base-Backbone interact. energy: 1.875
local terms energy: -122.732761
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -18.273
tors. eta vs tors. theta energy: -26.011
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -357.217732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.217732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.387877 (E_RNA)
where:
Base-Base interactions energy: -253.211
where: short stacking energy: -104.025
Base-Backbone interact. energy: -0.132
local terms energy: -106.044063
where:
bonds (distance) C4'-P energy: -20.534
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -27.741
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -388.108782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.108782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.996704 (E_RNA)
where:
Base-Base interactions energy: -281.166
where: short stacking energy: -103.287
Base-Backbone interact. energy: -0.517
local terms energy: -107.393398
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -21.396
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -24.549
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -504.890365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.890365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.133314 (E_RNA)
where:
Base-Base interactions energy: -361.761
where: short stacking energy: -147.062
Base-Backbone interact. energy: -1.334
local terms energy: -142.037923
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -36.443
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -528.152452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.152452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.693610 (E_RNA)
where:
Base-Base interactions energy: -375.892
where: short stacking energy: -158.113
Base-Backbone interact. energy: -0.868
local terms energy: -152.933786
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -488.426392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.426392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.553409 (E_RNA)
where:
Base-Base interactions energy: -342.874
where: short stacking energy: -141.320
Base-Backbone interact. energy: -0.398
local terms energy: -145.281104
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -38.102
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -471.934481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.934481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.259070 (E_RNA)
where:
Base-Base interactions energy: -340.299
where: short stacking energy: -143.667
Base-Backbone interact. energy: -0.122
local terms energy: -132.838355
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -25.055
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -38.150
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -414.316611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.316611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.766079 (E_RNA)
where:
Base-Base interactions energy: -295.039
where: short stacking energy: -116.677
Base-Backbone interact. energy: 0.464
local terms energy: -126.191330
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -23.083
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -32.376
Dist. restrs. and SS energy: 6.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -418.753631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.753631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.131433 (E_RNA)
where:
Base-Base interactions energy: -296.726
where: short stacking energy: -103.697
Base-Backbone interact. energy: -0.390
local terms energy: -123.158095
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -20.076
flat angles P-C4'-P energy: -15.601
tors. eta vs tors. theta energy: -30.407
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -356.290636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.290636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.542725 (E_RNA)
where:
Base-Base interactions energy: -245.274
where: short stacking energy: -94.174
Base-Backbone interact. energy: -1.650
local terms energy: -110.618366
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -22.767
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -16.698
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -397.155199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.155199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.808612 (E_RNA)
where:
Base-Base interactions energy: -279.320
where: short stacking energy: -101.198
Base-Backbone interact. energy: -0.482
local terms energy: -123.432110
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -20.672
flat angles C4'-P-C4' energy: -22.857
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -32.238
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -527.510447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.510447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.552221 (E_RNA)
where:
Base-Base interactions energy: -378.035
where: short stacking energy: -158.060
Base-Backbone interact. energy: -0.143
local terms energy: -150.374302
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -27.969
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -500.468256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.135870 (E_RNA)
where:
Base-Base interactions energy: -363.262
where: short stacking energy: -146.887
Base-Backbone interact. energy: -0.799
local terms energy: -137.075454
where:
bonds (distance) C4'-P energy: -18.074
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -37.982
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -478.820267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.820267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.176312 (E_RNA)
where:
Base-Base interactions energy: -347.431
where: short stacking energy: -138.369
Base-Backbone interact. energy: 6.084
local terms energy: -142.199207
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -35.353
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.371 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -470.415421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.415421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.522902 (E_RNA)
where:
Base-Base interactions energy: -333.078
where: short stacking energy: -140.746
Base-Backbone interact. energy: -1.438
local terms energy: -136.007291
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -39.099
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -424.208003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.208003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.432139 (E_RNA)
where:
Base-Base interactions energy: -293.704
where: short stacking energy: -119.575
Base-Backbone interact. energy: -0.415
local terms energy: -132.254444
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -30.152
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -435.740977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.740977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.828836 (E_RNA)
where:
Base-Base interactions energy: -315.163
where: short stacking energy: -128.997
Base-Backbone interact. energy: 0.290
local terms energy: -122.955671
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -20.442
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -33.801
Dist. restrs. and SS energy: 2.088 (S_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: 370
Temperature: 1.285714
Total energy: -399.925836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.925836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.610043 (E_RNA)
where:
Base-Base interactions energy: -285.181
where: short stacking energy: -114.841
Base-Backbone interact. energy: -0.024
local terms energy: -121.016542
where:
bonds (distance) C4'-P energy: -23.637
bonds (distance) P-C4' energy: -14.954
flat angles C4'-P-C4' energy: -22.798
flat angles P-C4'-P energy: -25.997
tors. eta vs tors. theta energy: -33.629
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -357.474769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.474769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.208415 (E_RNA)
where:
Base-Base interactions energy: -249.373
where: short stacking energy: -94.235
Base-Backbone interact. energy: 0.543
local terms energy: -109.378131
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -19.401
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -22.516
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -532.522114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.522114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.680052 (E_RNA)
where:
Base-Base interactions energy: -378.131
where: short stacking energy: -154.318
Base-Backbone interact. energy: -0.005
local terms energy: -155.544294
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -38.935
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -488.287544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.287544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.695235 (E_RNA)
where:
Base-Base interactions energy: -345.841
where: short stacking energy: -138.250
Base-Backbone interact. energy: -0.886
local terms energy: -141.968558
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -34.194
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -37.469
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -481.040710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.040710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.320145 (E_RNA)
where:
Base-Base interactions energy: -341.648
where: short stacking energy: -138.825
Base-Backbone interact. energy: -0.855
local terms energy: -139.817256
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -32.257
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -451.074318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.629311 (E_RNA)
where:
Base-Base interactions energy: -320.050
where: short stacking energy: -131.248
Base-Backbone interact. energy: -0.353
local terms energy: -131.226238
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -35.165
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -434.073338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.073338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.414765 (E_RNA)
where:
Base-Base interactions energy: -297.219
where: short stacking energy: -120.232
Base-Backbone interact. energy: -0.914
local terms energy: -139.615616
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -35.017
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -32.619
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -418.605511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.605511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.944085 (E_RNA)
where:
Base-Base interactions energy: -304.251
where: short stacking energy: -124.535
Base-Backbone interact. energy: 1.058
local terms energy: -117.750892
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -25.274
flat angles C4'-P-C4' energy: -22.228
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -33.358
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -400.869913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.869913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.966004 (E_RNA)
where:
Base-Base interactions energy: -297.717
where: short stacking energy: -119.127
Base-Backbone interact. energy: -0.121
local terms energy: -109.834524
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -19.652
flat angles C4'-P-C4' energy: -24.678
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -26.763
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.706 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -378.450650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.450650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.497804 (E_RNA)
where:
Base-Base interactions energy: -270.546
where: short stacking energy: -114.538
Base-Backbone interact. energy: -0.060
local terms energy: -108.891967
where:
bonds (distance) C4'-P energy: -24.336
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -22.851
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -26.889
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -531.647323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.647323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.799446 (E_RNA)
where:
Base-Base interactions energy: -384.638
where: short stacking energy: -156.182
Base-Backbone interact. energy: -0.014
local terms energy: -148.148226
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -41.592
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -485.605018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.605018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.809145 (E_RNA)
where:
Base-Base interactions energy: -340.987
where: short stacking energy: -127.880
Base-Backbone interact. energy: -1.304
local terms energy: -143.518468
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -36.729
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -470.798742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.798742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.657943 (E_RNA)
where:
Base-Base interactions energy: -328.306
where: short stacking energy: -131.390
Base-Backbone interact. energy: 0.589
local terms energy: -144.941011
where:
bonds (distance) C4'-P energy: -30.220
bonds (distance) P-C4' energy: -32.918
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -16.552
tors. eta vs tors. theta energy: -33.900
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -478.157332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.157332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.205851 (E_RNA)
where:
Base-Base interactions energy: -340.552
where: short stacking energy: -131.745
Base-Backbone interact. energy: 0.161
local terms energy: -137.815280
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -29.526
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -440.938116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.938116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.811732 (E_RNA)
where:
Base-Base interactions energy: -307.750
where: short stacking energy: -116.157
Base-Backbone interact. energy: -0.099
local terms energy: -135.163756
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -34.205
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -436.748690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.748690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.011948 (E_RNA)
where:
Base-Base interactions energy: -314.029
where: short stacking energy: -123.665
Base-Backbone interact. energy: -1.835
local terms energy: -124.148544
where:
bonds (distance) C4'-P energy: -15.905
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -33.540
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -407.030977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.030977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.346591 (E_RNA)
where:
Base-Base interactions energy: -295.418
where: short stacking energy: -111.009
Base-Backbone interact. energy: 1.471
local terms energy: -119.101210
where:
bonds (distance) C4'-P energy: -23.269
bonds (distance) P-C4' energy: -21.170
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -30.113
Dist. restrs. and SS energy: 3.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -368.830080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.830080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.906409 (E_RNA)
where:
Base-Base interactions energy: -255.695
where: short stacking energy: -86.617
Base-Backbone interact. energy: -0.080
local terms energy: -114.131407
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -23.479
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -520.551703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.551703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.967390 (E_RNA)
where:
Base-Base interactions energy: -366.047
where: short stacking energy: -149.975
Base-Backbone interact. energy: 0.006
local terms energy: -155.926403
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -42.066
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -484.830553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.830553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.349762 (E_RNA)
where:
Base-Base interactions energy: -355.105
where: short stacking energy: -137.185
Base-Backbone interact. energy: -1.093
local terms energy: -129.151249
where:
bonds (distance) C4'-P energy: -22.661
bonds (distance) P-C4' energy: -24.317
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -16.142
tors. eta vs tors. theta energy: -38.011
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -481.073143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.073143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.826656 (E_RNA)
where:
Base-Base interactions energy: -340.208
where: short stacking energy: -134.715
Base-Backbone interact. energy: -0.766
local terms energy: -140.852529
where:
bonds (distance) C4'-P energy: -25.520
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -35.005
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -477.778952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.778952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.052784 (E_RNA)
where:
Base-Base interactions energy: -343.364
where: short stacking energy: -143.158
Base-Backbone interact. energy: -0.199
local terms energy: -134.489086
where:
bonds (distance) C4'-P energy: -32.236
bonds (distance) P-C4' energy: -25.088
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -34.091
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -419.682867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.682867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.226136 (E_RNA)
where:
Base-Base interactions energy: -287.390
where: short stacking energy: -118.794
Base-Backbone interact. energy: -0.380
local terms energy: -136.585821
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -32.845
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -34.117
Dist. restrs. and SS energy: 3.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -419.213172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.213172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.021737 (E_RNA)
where:
Base-Base interactions energy: -294.961
where: short stacking energy: -128.664
Base-Backbone interact. energy: 0.711
local terms energy: -126.772453
where:
bonds (distance) C4'-P energy: -19.731
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -27.463
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -36.375
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -402.302296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.327670 (E_RNA)
where:
Base-Base interactions energy: -284.062
where: short stacking energy: -109.989
Base-Backbone interact. energy: -0.298
local terms energy: -124.026131
where:
bonds (distance) C4'-P energy: -21.506
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -37.952
Dist. restrs. and SS energy: 3.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -378.625605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.625605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.814804 (E_RNA)
where:
Base-Base interactions energy: -274.847
where: short stacking energy: -104.891
Base-Backbone interact. energy: 1.389
local terms energy: -105.357416
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -22.251
flat angles C4'-P-C4' energy: -26.292
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -22.325
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -515.679966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.679966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.529057 (E_RNA)
where:
Base-Base interactions energy: -375.547
where: short stacking energy: -152.143
Base-Backbone interact. energy: -0.395
local terms energy: -141.586958
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -22.288
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -40.381
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -486.776176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.776176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.024550 (E_RNA)
where:
Base-Base interactions energy: -343.864
where: short stacking energy: -131.226
Base-Backbone interact. energy: -1.172
local terms energy: -141.988333
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -30.742
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -33.149
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -485.629341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.629341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.241148 (E_RNA)
where:
Base-Base interactions energy: -344.094
where: short stacking energy: -133.958
Base-Backbone interact. energy: -0.455
local terms energy: -142.692305
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -37.806
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -459.774598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.774598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.984516 (E_RNA)
where:
Base-Base interactions energy: -322.563
where: short stacking energy: -131.916
Base-Backbone interact. energy: -0.383
local terms energy: -137.038581
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -31.134
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -33.290
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -442.769484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.769484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.055064 (E_RNA)
where:
Base-Base interactions energy: -302.713
where: short stacking energy: -123.758
Base-Backbone interact. energy: -0.457
local terms energy: -141.884801
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -32.224
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -36.052
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -421.682640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.682640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.398352 (E_RNA)
where:
Base-Base interactions energy: -307.039
where: short stacking energy: -126.187
Base-Backbone interact. energy: -0.201
local terms energy: -117.114480
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -24.055
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -35.422
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -401.034499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.034499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.501764 (E_RNA)
where:
Base-Base interactions energy: -282.254
where: short stacking energy: -104.141
Base-Backbone interact. energy: 0.613
local terms energy: -123.769949
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -26.938
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -375.545169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.545169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.292389 (E_RNA)
where:
Base-Base interactions energy: -276.408
where: short stacking energy: -97.149
Base-Backbone interact. energy: -0.079
local terms energy: -99.805235
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -13.955
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -21.794
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -526.866037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.866037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.322186 (E_RNA)
where:
Base-Base interactions energy: -381.550
where: short stacking energy: -152.164
Base-Backbone interact. energy: -0.128
local terms energy: -146.644513
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -23.568
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -40.421
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -486.371009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.371009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.753563 (E_RNA)
where:
Base-Base interactions energy: -344.071
where: short stacking energy: -137.565
Base-Backbone interact. energy: -1.742
local terms energy: -140.940465
where:
bonds (distance) C4'-P energy: -30.492
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -34.822
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -481.107657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.107657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.397974 (E_RNA)
where:
Base-Base interactions energy: -341.269
where: short stacking energy: -134.206
Base-Backbone interact. energy: -0.242
local terms energy: -140.887112
where:
bonds (distance) C4'-P energy: -30.912
bonds (distance) P-C4' energy: -21.931
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -38.366
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -468.402406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.402406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.722333 (E_RNA)
where:
Base-Base interactions energy: -321.724
where: short stacking energy: -137.579
Base-Backbone interact. energy: -0.678
local terms energy: -146.320255
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -37.407
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -436.130102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.130102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.207539 (E_RNA)
where:
Base-Base interactions energy: -305.523
where: short stacking energy: -131.610
Base-Backbone interact. energy: 0.339
local terms energy: -132.024185
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -21.863
flat angles P-C4'-P energy: -16.195
tors. eta vs tors. theta energy: -38.342
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -398.005741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.005741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.063303 (E_RNA)
where:
Base-Base interactions energy: -292.657
where: short stacking energy: -104.519
Base-Backbone interact. energy: -1.008
local terms energy: -105.591700
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -25.719
flat angles P-C4'-P energy: -0.759
tors. eta vs tors. theta energy: -25.065
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -413.527735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.527735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.219194 (E_RNA)
where:
Base-Base interactions energy: -304.627
where: short stacking energy: -117.526
Base-Backbone interact. energy: -1.232
local terms energy: -110.850353
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -18.955
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -33.056
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -357.896555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.201375 (E_RNA)
where:
Base-Base interactions energy: -263.486
where: short stacking energy: -88.107
Base-Backbone interact. energy: -0.363
local terms energy: -94.352290
where:
bonds (distance) C4'-P energy: -9.546
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -24.562
flat angles P-C4'-P energy: -10.874
tors. eta vs tors. theta energy: -19.109
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -504.371530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.371530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.511956 (E_RNA)
where:
Base-Base interactions energy: -358.390
where: short stacking energy: -136.887
Base-Backbone interact. energy: -2.726
local terms energy: -143.395888
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -35.974
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -525.471299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.471299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.838266 (E_RNA)
where:
Base-Base interactions energy: -381.135
where: short stacking energy: -149.957
Base-Backbone interact. energy: -0.188
local terms energy: -145.515811
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -39.020
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -486.387376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.387376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.492725 (E_RNA)
where:
Base-Base interactions energy: -347.391
where: short stacking energy: -146.486
Base-Backbone interact. energy: 0.689
local terms energy: -139.790622
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -477.696909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.696909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.609053 (E_RNA)
where:
Base-Base interactions energy: -339.969
where: short stacking energy: -134.883
Base-Backbone interact. energy: 0.001
local terms energy: -139.641547
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -37.362
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -434.350606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.350606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.641967 (E_RNA)
where:
Base-Base interactions energy: -322.727
where: short stacking energy: -128.226
Base-Backbone interact. energy: 0.936
local terms energy: -113.851428
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -21.799
flat angles P-C4'-P energy: -16.525
tors. eta vs tors. theta energy: -28.349
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -405.967941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.967941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.046323 (E_RNA)
where:
Base-Base interactions energy: -298.224
where: short stacking energy: -111.602
Base-Backbone interact. energy: -1.822
local terms energy: -112.000290
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -23.450
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -23.977
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -402.925906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.925906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.871444 (E_RNA)
where:
Base-Base interactions energy: -272.336
where: short stacking energy: -106.952
Base-Backbone interact. energy: -0.284
local terms energy: -134.252142
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -27.338
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -345.966586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.966586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.026129 (E_RNA)
where:
Base-Base interactions energy: -246.005
where: short stacking energy: -92.724
Base-Backbone interact. energy: 0.379
local terms energy: -101.399471
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -23.545
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -14.349
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -501.019445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.019445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.316743 (E_RNA)
where:
Base-Base interactions energy: -348.959
where: short stacking energy: -140.200
Base-Backbone interact. energy: -0.624
local terms energy: -151.733450
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -36.764
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -497.130734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.130734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.356048 (E_RNA)
where:
Base-Base interactions energy: -344.380
where: short stacking energy: -136.708
Base-Backbone interact. energy: -0.152
local terms energy: -152.824118
where:
bonds (distance) C4'-P energy: -31.481
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -41.240
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -523.723370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.723370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.544791 (E_RNA)
where:
Base-Base interactions energy: -374.728
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.271
local terms energy: -150.546565
where:
bonds (distance) C4'-P energy: -30.151
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -43.525
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -480.992184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.992184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.296850 (E_RNA)
where:
Base-Base interactions energy: -335.350
where: short stacking energy: -134.773
Base-Backbone interact. energy: -0.667
local terms energy: -146.279163
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -38.215
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -435.165608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.165608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.421490 (E_RNA)
where:
Base-Base interactions energy: -319.699
where: short stacking energy: -132.195
Base-Backbone interact. energy: -0.779
local terms energy: -115.943211
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -23.275
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -31.623
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -410.470039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.470039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.808041 (E_RNA)
where:
Base-Base interactions energy: -301.235
where: short stacking energy: -114.942
Base-Backbone interact. energy: -1.023
local terms energy: -111.550763
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -23.772
flat angles C4'-P-C4' energy: -26.259
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -21.804
Dist. restrs. and SS energy: 3.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -413.414944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.414944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.913557 (E_RNA)
where:
Base-Base interactions energy: -304.905
where: short stacking energy: -115.017
Base-Backbone interact. energy: -0.156
local terms energy: -112.584691
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -22.290
flat angles C4'-P-C4' energy: -23.609
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -33.411
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -383.365433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.365433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.178154 (E_RNA)
where:
Base-Base interactions energy: -267.465
where: short stacking energy: -110.074
Base-Backbone interact. energy: -1.140
local terms energy: -115.573624
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -24.031
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -20.293
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -510.538358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.538358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.829578 (E_RNA)
where:
Base-Base interactions energy: -356.445
where: short stacking energy: -142.255
Base-Backbone interact. energy: 1.589
local terms energy: -155.973481
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -41.984
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -494.937070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.937070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.041623 (E_RNA)
where:
Base-Base interactions energy: -353.513
where: short stacking energy: -146.306
Base-Backbone interact. energy: -0.415
local terms energy: -141.113747
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -38.835
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -492.246616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.512842 (E_RNA)
where:
Base-Base interactions energy: -341.928
where: short stacking energy: -133.366
Base-Backbone interact. energy: -0.372
local terms energy: -151.212636
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -38.253
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -499.611257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.611257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.912933 (E_RNA)
where:
Base-Base interactions energy: -365.731
where: short stacking energy: -147.203
Base-Backbone interact. energy: -0.134
local terms energy: -135.047906
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -39.394
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -413.229131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.229131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.834015 (E_RNA)
where:
Base-Base interactions energy: -288.404
where: short stacking energy: -120.395
Base-Backbone interact. energy: -0.361
local terms energy: -125.069105
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -23.818
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -29.758
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -432.342014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.342014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.796642 (E_RNA)
where:
Base-Base interactions energy: -308.102
where: short stacking energy: -124.654
Base-Backbone interact. energy: 0.513
local terms energy: -126.208271
where:
bonds (distance) C4'-P energy: -18.968
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -34.189
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -408.543984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.543984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.130480 (E_RNA)
where:
Base-Base interactions energy: -297.183
where: short stacking energy: -109.048
Base-Backbone interact. energy: -0.232
local terms energy: -114.717420
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -25.993
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -26.188
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -375.127786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.127786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.008800 (E_RNA)
where:
Base-Base interactions energy: -282.918
where: short stacking energy: -101.825
Base-Backbone interact. energy: 3.428
local terms energy: -96.518326
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -25.551
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -21.762
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -498.647732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.647732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.013554 (E_RNA)
where:
Base-Base interactions energy: -351.796
where: short stacking energy: -142.200
Base-Backbone interact. energy: -0.419
local terms energy: -146.798527
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -36.731
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -508.002545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.002545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.294748 (E_RNA)
where:
Base-Base interactions energy: -356.994
where: short stacking energy: -142.550
Base-Backbone interact. energy: -1.052
local terms energy: -150.248782
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -40.975
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -485.068782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.068782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.255048 (E_RNA)
where:
Base-Base interactions energy: -337.847
where: short stacking energy: -134.211
Base-Backbone interact. energy: -1.034
local terms energy: -147.373710
where:
bonds (distance) C4'-P energy: -32.226
bonds (distance) P-C4' energy: -30.053
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -37.466
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -518.408503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.408503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.751025 (E_RNA)
where:
Base-Base interactions energy: -367.580
where: short stacking energy: -141.881
Base-Backbone interact. energy: -0.265
local terms energy: -151.906128
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -441.228208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.228208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.321906 (E_RNA)
where:
Base-Base interactions energy: -302.323
where: short stacking energy: -123.667
Base-Backbone interact. energy: -1.403
local terms energy: -137.595201
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -32.628
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -407.462636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.462636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.144112 (E_RNA)
where:
Base-Base interactions energy: -287.755
where: short stacking energy: -114.267
Base-Backbone interact. energy: -0.393
local terms energy: -121.996644
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -21.840
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -28.368
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -428.745166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.745166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.023485 (E_RNA)
where:
Base-Base interactions energy: -294.535
where: short stacking energy: -133.603
Base-Backbone interact. energy: -0.415
local terms energy: -136.072637
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -32.676
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -374.539068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.539068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.883699 (E_RNA)
where:
Base-Base interactions energy: -279.292
where: short stacking energy: -106.703
Base-Backbone interact. energy: 0.533
local terms energy: -97.124110
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -18.828
flat angles C4'-P-C4' energy: -21.648
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -20.513
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -523.040149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.040149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.132429 (E_RNA)
where:
Base-Base interactions energy: -370.604
where: short stacking energy: -145.587
Base-Backbone interact. energy: -0.522
local terms energy: -152.006170
where:
bonds (distance) C4'-P energy: -30.328
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -40.459
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -523.861819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.861819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.362268 (E_RNA)
where:
Base-Base interactions energy: -359.371
where: short stacking energy: -148.622
Base-Backbone interact. energy: -0.759
local terms energy: -164.232344
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -28.835
tors. eta vs tors. theta energy: -41.701
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -512.107858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.107858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.832638 (E_RNA)
where:
Base-Base interactions energy: -363.842
where: short stacking energy: -155.834
Base-Backbone interact. energy: -1.019
local terms energy: -148.971435
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -35.420
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -42.809
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -468.925120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.925120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.261177 (E_RNA)
where:
Base-Base interactions energy: -330.270
where: short stacking energy: -138.605
Base-Backbone interact. energy: -0.051
local terms energy: -139.939947
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -31.151
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -38.932
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -442.481752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.481752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.629078 (E_RNA)
where:
Base-Base interactions energy: -314.864
where: short stacking energy: -130.652
Base-Backbone interact. energy: -0.783
local terms energy: -132.165808
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -41.894
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -404.794531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.794531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.668987 (E_RNA)
where:
Base-Base interactions energy: -286.634
where: short stacking energy: -112.150
Base-Backbone interact. energy: -1.219
local terms energy: -117.816626
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -23.239
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -27.250
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -367.726897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.726897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.719870 (E_RNA)
where:
Base-Base interactions energy: -261.581
where: short stacking energy: -108.533
Base-Backbone interact. energy: 0.815
local terms energy: -108.953471
where:
bonds (distance) C4'-P energy: -20.814
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -22.722
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -383.402045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.402045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.749819 (E_RNA)
where:
Base-Base interactions energy: -268.086
where: short stacking energy: -95.755
Base-Backbone interact. energy: 1.355
local terms energy: -118.018379
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -10.597
tors. eta vs tors. theta energy: -25.244
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -513.866567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.866567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.981912 (E_RNA)
where:
Base-Base interactions energy: -368.306
where: short stacking energy: -145.725
Base-Backbone interact. energy: -0.811
local terms energy: -144.865678
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -35.986
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -530.393316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.393316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.929792 (E_RNA)
where:
Base-Base interactions energy: -382.018
where: short stacking energy: -163.431
Base-Backbone interact. energy: -0.013
local terms energy: -149.898702
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -28.262
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -508.857220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.857220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.350019 (E_RNA)
where:
Base-Base interactions energy: -349.786
where: short stacking energy: -139.026
Base-Backbone interact. energy: 0.094
local terms energy: -159.657627
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -31.809
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -42.854
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -477.742307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.742307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.941774 (E_RNA)
where:
Base-Base interactions energy: -342.743
where: short stacking energy: -139.659
Base-Backbone interact. energy: -0.763
local terms energy: -135.435817
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -31.782
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -442.395976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.395976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.704930 (E_RNA)
where:
Base-Base interactions energy: -305.841
where: short stacking energy: -120.373
Base-Backbone interact. energy: -0.358
local terms energy: -139.089426
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -22.653
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -43.016
Dist. restrs. and SS energy: 2.309 (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: 4
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -397.210610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.210610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.582601 (E_RNA)
where:
Base-Base interactions energy: -281.030
where: short stacking energy: -109.298
Base-Backbone interact. energy: -0.632
local terms energy: -116.920014
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -24.896
flat angles P-C4'-P energy: -18.309
tors. eta vs tors. theta energy: -20.141
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -385.886523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.886523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.132478 (E_RNA)
where:
Base-Base interactions energy: -284.330
where: short stacking energy: -111.629
Base-Backbone interact. energy: -1.097
local terms energy: -102.705628
where:
bonds (distance) C4'-P energy: -13.513
bonds (distance) P-C4' energy: -19.338
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -18.019
tors. eta vs tors. theta energy: -29.314
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -376.531021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.531021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.990923 (E_RNA)
where:
Base-Base interactions energy: -259.995
where: short stacking energy: -107.211
Base-Backbone interact. energy: 0.312
local terms energy: -118.307679
where:
bonds (distance) C4'-P energy: -22.951
bonds (distance) P-C4' energy: -20.237
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -27.581
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -516.266515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.266515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.587982 (E_RNA)
where:
Base-Base interactions energy: -365.585
where: short stacking energy: -150.940
Base-Backbone interact. energy: -0.128
local terms energy: -152.875229
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -31.903
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -45.072
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -504.176831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.176831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.296602 (E_RNA)
where:
Base-Base interactions energy: -351.824
where: short stacking energy: -136.870
Base-Backbone interact. energy: -0.742
local terms energy: -151.730507
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -39.065
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -483.448072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.448072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.541192 (E_RNA)
where:
Base-Base interactions energy: -337.008
where: short stacking energy: -145.656
Base-Backbone interact. energy: -1.071
local terms energy: -145.462268
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -40.147
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -465.973969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.973969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.283024 (E_RNA)
where:
Base-Base interactions energy: -333.797
where: short stacking energy: -138.004
Base-Backbone interact. energy: -0.484
local terms energy: -133.401120
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -34.846
Dist. restrs. and SS energy: 1.309 (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: 7
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -442.945345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.945345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.954465 (E_RNA)
where:
Base-Base interactions energy: -323.375
where: short stacking energy: -135.034
Base-Backbone interact. energy: -0.409
local terms energy: -125.762314
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -40.436
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.592 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -411.873731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.873731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.018897 (E_RNA)
where:
Base-Base interactions energy: -287.168
where: short stacking energy: -109.783
Base-Backbone interact. energy: 0.103
local terms energy: -125.953424
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -23.592
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -29.180
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -401.223513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.223513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.479717 (E_RNA)
where:
Base-Base interactions energy: -286.575
where: short stacking energy: -114.412
Base-Backbone interact. energy: -2.014
local terms energy: -116.326014
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -23.978
flat angles C4'-P-C4' energy: -21.956
flat angles P-C4'-P energy: -14.837
tors. eta vs tors. theta energy: -32.441
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -397.265612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.265612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.781475 (E_RNA)
where:
Base-Base interactions energy: -279.785
where: short stacking energy: -113.262
Base-Backbone interact. energy: 0.257
local terms energy: -119.252976
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -23.640
flat angles C4'-P-C4' energy: -20.126
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -29.623
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -522.934913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.934913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.509388 (E_RNA)
where:
Base-Base interactions energy: -374.551
where: short stacking energy: -154.723
Base-Backbone interact. energy: -0.106
local terms energy: -149.852454
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -45.818
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -498.219076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.219076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.383817 (E_RNA)
where:
Base-Base interactions energy: -352.970
where: short stacking energy: -145.830
Base-Backbone interact. energy: -0.374
local terms energy: -145.039449
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -42.411
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -490.270163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.270163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.767917 (E_RNA)
where:
Base-Base interactions energy: -349.638
where: short stacking energy: -137.803
Base-Backbone interact. energy: -0.847
local terms energy: -140.282960
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -36.723
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -467.658596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.658596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.266894 (E_RNA)
where:
Base-Base interactions energy: -345.565
where: short stacking energy: -137.664
Base-Backbone interact. energy: 0.296
local terms energy: -124.038963
where:
bonds (distance) C4'-P energy: -11.669
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -23.822
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -39.652
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -439.828876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.376522 (E_RNA)
where:
Base-Base interactions energy: -309.730
where: short stacking energy: -126.538
Base-Backbone interact. energy: -0.420
local terms energy: -132.657311
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -36.788
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -393.732335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.732335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.366128 (E_RNA)
where:
Base-Base interactions energy: -277.936
where: short stacking energy: -118.297
Base-Backbone interact. energy: -1.202
local terms energy: -116.364104
where:
bonds (distance) C4'-P energy: -22.400
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -7.698
tors. eta vs tors. theta energy: -26.564
Dist. restrs. and SS energy: 1.634 (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: 4
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -382.759403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.759403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.225410 (E_RNA)
where:
Base-Base interactions energy: -258.570
where: short stacking energy: -101.697
Base-Backbone interact. energy: 0.482
local terms energy: -126.137003
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -32.413
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -388.482250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.482250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.962031 (E_RNA)
where:
Base-Base interactions energy: -275.223
where: short stacking energy: -114.926
Base-Backbone interact. energy: -0.485
local terms energy: -115.254455
where:
bonds (distance) C4'-P energy: -21.906
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -24.572
flat angles P-C4'-P energy: -11.287
tors. eta vs tors. theta energy: -28.736
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -520.491568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.491568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.104335 (E_RNA)
where:
Base-Base interactions energy: -379.549
where: short stacking energy: -164.668
Base-Backbone interact. energy: 3.222
local terms energy: -145.776641
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -23.997
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -492.313378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.313378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.347587 (E_RNA)
where:
Base-Base interactions energy: -352.614
where: short stacking energy: -152.721
Base-Backbone interact. energy: -1.043
local terms energy: -138.690001
where:
bonds (distance) C4'-P energy: -17.472
bonds (distance) P-C4' energy: -28.651
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -39.356
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -489.111491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.111491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.504728 (E_RNA)
where:
Base-Base interactions energy: -347.309
where: short stacking energy: -135.822
Base-Backbone interact. energy: -0.845
local terms energy: -141.350366
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -36.602
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -462.961387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.961387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.201756 (E_RNA)
where:
Base-Base interactions energy: -351.495
where: short stacking energy: -137.245
Base-Backbone interact. energy: 0.867
local terms energy: -113.573575
where:
bonds (distance) C4'-P energy: -14.838
bonds (distance) P-C4' energy: -24.829
flat angles C4'-P-C4' energy: -23.781
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -34.810
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -436.742601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.742601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.407857 (E_RNA)
where:
Base-Base interactions energy: -306.335
where: short stacking energy: -128.258
Base-Backbone interact. energy: -0.287
local terms energy: -133.028002
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -24.539
flat angles C4'-P-C4' energy: -24.696
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -38.615
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -391.468985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.468985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.456376 (E_RNA)
where:
Base-Base interactions energy: -277.577
where: short stacking energy: -106.447
Base-Backbone interact. energy: -0.307
local terms energy: -116.754706
where:
bonds (distance) C4'-P energy: -17.442
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -33.469
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -393.152193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.152193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.124957 (E_RNA)
where:
Base-Base interactions energy: -279.890
where: short stacking energy: -100.573
Base-Backbone interact. energy: -0.972
local terms energy: -115.262927
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -22.999
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -24.803
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -358.418791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.418791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.907859 (E_RNA)
where:
Base-Base interactions energy: -257.136
where: short stacking energy: -105.766
Base-Backbone interact. energy: -0.186
local terms energy: -102.586088
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -26.224
flat angles C4'-P-C4' energy: -19.471
flat angles P-C4'-P energy: -11.322
tors. eta vs tors. theta energy: -22.937
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -521.567112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.567112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.134449 (E_RNA)
where:
Base-Base interactions energy: -362.707
where: short stacking energy: -157.829
Base-Backbone interact. energy: -0.279
local terms energy: -160.148868
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -48.143
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -485.897108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.897108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.488987 (E_RNA)
where:
Base-Base interactions energy: -340.687
where: short stacking energy: -133.261
Base-Backbone interact. energy: -0.399
local terms energy: -145.403017
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -32.232
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: -38.101
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -485.356651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.356651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.574691 (E_RNA)
where:
Base-Base interactions energy: -353.809
where: short stacking energy: -141.498
Base-Backbone interact. energy: -0.220
local terms energy: -131.546014
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -16.948
tors. eta vs tors. theta energy: -34.938
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -464.676200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.676200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.818847 (E_RNA)
where:
Base-Base interactions energy: -330.436
where: short stacking energy: -134.093
Base-Backbone interact. energy: -0.419
local terms energy: -135.964508
where:
bonds (distance) C4'-P energy: -23.790
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -39.849
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -477.058626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.058626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.636144 (E_RNA)
where:
Base-Base interactions energy: -337.015
where: short stacking energy: -134.886
Base-Backbone interact. energy: 1.168
local terms energy: -142.789005
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -20.195
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -43.435
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -406.018889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.018889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.384578 (E_RNA)
where:
Base-Base interactions energy: -291.740
where: short stacking energy: -104.934
Base-Backbone interact. energy: -0.458
local terms energy: -115.477656
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -23.993
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -23.451
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -369.794170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.794170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.987230 (E_RNA)
where:
Base-Base interactions energy: -274.751
where: short stacking energy: -103.484
Base-Backbone interact. energy: -0.626
local terms energy: -98.610756
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -23.525
flat angles P-C4'-P energy: -17.913
tors. eta vs tors. theta energy: -21.207
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -340.394892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.394892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.833803 (E_RNA)
where:
Base-Base interactions energy: -227.150
where: short stacking energy: -93.428
Base-Backbone interact. energy: 0.438
local terms energy: -119.121984
where:
bonds (distance) C4'-P energy: -22.527
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -29.975
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -528.907852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.907852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.772065 (E_RNA)
where:
Base-Base interactions energy: -381.326
where: short stacking energy: -160.883
Base-Backbone interact. energy: -0.123
local terms energy: -149.322509
where:
bonds (distance) C4'-P energy: -34.902
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -47.120
Dist. restrs. and SS energy: 1.864 (S_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: 386
Temperature: 0.964286
Total energy: -508.967963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.967963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.104502 (E_RNA)
where:
Base-Base interactions energy: -350.538
where: short stacking energy: -144.567
Base-Backbone interact. energy: -0.625
local terms energy: -158.941343
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -37.538
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -477.924967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.924967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.372877 (E_RNA)
where:
Base-Base interactions energy: -342.706
where: short stacking energy: -131.542
Base-Backbone interact. energy: -0.400
local terms energy: -135.266617
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -31.634
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -32.743
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -472.198541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.198541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.692346 (E_RNA)
where:
Base-Base interactions energy: -345.685
where: short stacking energy: -137.347
Base-Backbone interact. energy: -0.355
local terms energy: -132.617457
where:
bonds (distance) C4'-P energy: -20.997
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -38.850
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -457.062966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.062966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.439282 (E_RNA)
where:
Base-Base interactions energy: -327.742
where: short stacking energy: -125.484
Base-Backbone interact. energy: 5.226
local terms energy: -135.923264
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -32.810
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -414.598817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.598817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.785581 (E_RNA)
where:
Base-Base interactions energy: -294.975
where: short stacking energy: -122.401
Base-Backbone interact. energy: -0.251
local terms energy: -122.239280
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -19.223
flat angles C4'-P-C4' energy: -23.135
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -31.283
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -391.234699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.234699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.951910 (E_RNA)
where:
Base-Base interactions energy: -272.477
where: short stacking energy: -111.666
Base-Backbone interact. energy: -0.359
local terms energy: -122.115774
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -25.948
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -25.128
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -356.204106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.204106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.451648 (E_RNA)
where:
Base-Base interactions energy: -248.950
where: short stacking energy: -80.763
Base-Backbone interact. energy: -0.438
local terms energy: -109.064486
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -18.103
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -528.622203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.622203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.921562 (E_RNA)
where:
Base-Base interactions energy: -388.495
where: short stacking energy: -159.238
Base-Backbone interact. energy: -0.269
local terms energy: -141.156804
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -22.249
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -512.904431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.904431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.183878 (E_RNA)
where:
Base-Base interactions energy: -360.936
where: short stacking energy: -138.916
Base-Backbone interact. energy: -1.030
local terms energy: -151.217977
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -38.670
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -501.600469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.600469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.768113 (E_RNA)
where:
Base-Base interactions energy: -348.206
where: short stacking energy: -151.948
Base-Backbone interact. energy: -0.486
local terms energy: -153.076872
where:
bonds (distance) C4'-P energy: -33.124
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -40.934
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -470.028744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.028744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.853500 (E_RNA)
where:
Base-Base interactions energy: -339.261
where: short stacking energy: -148.256
Base-Backbone interact. energy: 0.758
local terms energy: -132.349924
where:
bonds (distance) C4'-P energy: -13.727
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -39.845
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -463.179349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.179349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.262782 (E_RNA)
where:
Base-Base interactions energy: -339.416
where: short stacking energy: -134.726
Base-Backbone interact. energy: -0.033
local terms energy: -128.694671
where:
bonds (distance) C4'-P energy: -20.550
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -27.938
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -37.203
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -410.140388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.140388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.110388 (E_RNA)
where:
Base-Base interactions energy: -295.012
where: short stacking energy: -116.690
Base-Backbone interact. energy: 0.153
local terms energy: -117.251569
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -22.963
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -30.903
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -373.888643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.888643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.739813 (E_RNA)
where:
Base-Base interactions energy: -271.774
where: short stacking energy: -98.186
Base-Backbone interact. energy: 5.796
local terms energy: -109.762711
where:
bonds (distance) C4'-P energy: -19.113
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -19.236
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -26.967
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -340.376865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.376865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.767780 (E_RNA)
where:
Base-Base interactions energy: -244.771
where: short stacking energy: -93.999
Base-Backbone interact. energy: -0.612
local terms energy: -102.384794
where:
bonds (distance) C4'-P energy: -19.295
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -9.492
tors. eta vs tors. theta energy: -27.855
Dist. restrs. and SS energy: 7.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -532.716010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.716010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.267956 (E_RNA)
where:
Base-Base interactions energy: -377.657
where: short stacking energy: -159.929
Base-Backbone interact. energy: -0.002
local terms energy: -156.609172
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -46.535
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -492.644534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.644534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.129718 (E_RNA)
where:
Base-Base interactions energy: -352.124
where: short stacking energy: -138.961
Base-Backbone interact. energy: -0.745
local terms energy: -140.260932
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -38.443
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -480.151795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.151795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.439494 (E_RNA)
where:
Base-Base interactions energy: -330.766
where: short stacking energy: -143.032
Base-Backbone interact. energy: -0.332
local terms energy: -149.341065
where:
bonds (distance) C4'-P energy: -25.513
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -40.962
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -474.141493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.141493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.745061 (E_RNA)
where:
Base-Base interactions energy: -338.585
where: short stacking energy: -135.047
Base-Backbone interact. energy: 2.188
local terms energy: -138.348482
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -27.993
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -37.043
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -451.084276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.084276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.638957 (E_RNA)
where:
Base-Base interactions energy: -328.744
where: short stacking energy: -126.033
Base-Backbone interact. energy: -0.156
local terms energy: -125.101898
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -25.917
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -38.777
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -394.984477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.984477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.653546 (E_RNA)
where:
Base-Base interactions energy: -286.795
where: short stacking energy: -114.020
Base-Backbone interact. energy: 0.588
local terms energy: -113.446443
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -26.777
Dist. restrs. and SS energy: 4.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -349.300297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.300297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.412966 (E_RNA)
where:
Base-Base interactions energy: -254.280
where: short stacking energy: -97.912
Base-Backbone interact. energy: -0.896
local terms energy: -98.236856
where:
bonds (distance) C4'-P energy: -19.238
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -6.294
tors. eta vs tors. theta energy: -20.341
Dist. restrs. and SS energy: 4.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -404.200974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.200974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.831579 (E_RNA)
where:
Base-Base interactions energy: -284.978
where: short stacking energy: -121.521
Base-Backbone interact. energy: -0.444
local terms energy: -122.410391
where:
bonds (distance) C4'-P energy: -22.159
bonds (distance) P-C4' energy: -21.295
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -28.439
Dist. restrs. and SS energy: 3.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -531.602485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.602485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.008354 (E_RNA)
where:
Base-Base interactions energy: -376.371
where: short stacking energy: -159.985
Base-Backbone interact. energy: -0.002
local terms energy: -156.634696
where:
bonds (distance) C4'-P energy: -32.058
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -494.517769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.517769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.757055 (E_RNA)
where:
Base-Base interactions energy: -348.858
where: short stacking energy: -155.607
Base-Backbone interact. energy: -0.736
local terms energy: -146.163887
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -32.743
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -38.487
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -487.357524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.357524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.442211 (E_RNA)
where:
Base-Base interactions energy: -347.526
where: short stacking energy: -139.311
Base-Backbone interact. energy: -0.831
local terms energy: -139.085384
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -37.301
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -469.017639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.017639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.409434 (E_RNA)
where:
Base-Base interactions energy: -334.743
where: short stacking energy: -138.032
Base-Backbone interact. energy: -0.619
local terms energy: -136.047774
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -21.276
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -36.591
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -467.294084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.294084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.962731 (E_RNA)
where:
Base-Base interactions energy: -336.084
where: short stacking energy: -134.029
Base-Backbone interact. energy: -0.065
local terms energy: -131.814199
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -17.191
tors. eta vs tors. theta energy: -29.509
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -359.729492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.729492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.499994 (E_RNA)
where:
Base-Base interactions energy: -254.940
where: short stacking energy: -100.933
Base-Backbone interact. energy: -0.484
local terms energy: -110.075793
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -23.310
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -23.754
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -380.878063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.878063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.739470 (E_RNA)
where:
Base-Base interactions energy: -265.056
where: short stacking energy: -104.459
Base-Backbone interact. energy: -0.173
local terms energy: -119.116110
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -20.040
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -22.845
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -385.050315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.050315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.198560 (E_RNA)
where:
Base-Base interactions energy: -262.035
where: short stacking energy: -94.870
Base-Backbone interact. energy: -0.091
local terms energy: -125.072515
where:
bonds (distance) C4'-P energy: -25.356
bonds (distance) P-C4' energy: -22.761
flat angles C4'-P-C4' energy: -25.843
flat angles P-C4'-P energy: -19.968
tors. eta vs tors. theta energy: -31.144
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -546.494115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.494115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.497051 (E_RNA)
where:
Base-Base interactions energy: -388.331
where: short stacking energy: -159.355
Base-Backbone interact. energy: 0.028
local terms energy: -159.193687
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -503.160431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.160431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.332822 (E_RNA)
where:
Base-Base interactions energy: -349.436
where: short stacking energy: -153.739
Base-Backbone interact. energy: -0.123
local terms energy: -153.773431
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -40.822
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -488.903669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.012321 (E_RNA)
where:
Base-Base interactions energy: -353.924
where: short stacking energy: -137.441
Base-Backbone interact. energy: -0.375
local terms energy: -138.215472
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -27.008
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -38.868
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -464.107340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.107340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.872662 (E_RNA)
where:
Base-Base interactions energy: -331.048
where: short stacking energy: -129.369
Base-Backbone interact. energy: -1.182
local terms energy: -132.642032
where:
bonds (distance) C4'-P energy: -21.020
bonds (distance) P-C4' energy: -34.557
flat angles C4'-P-C4' energy: -26.078
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -32.325
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -450.287880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.287880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.240259 (E_RNA)
where:
Base-Base interactions energy: -337.564
where: short stacking energy: -132.169
Base-Backbone interact. energy: 0.959
local terms energy: -114.634992
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -17.586
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -32.160
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -375.009607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.009607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.623671 (E_RNA)
where:
Base-Base interactions energy: -259.255
where: short stacking energy: -100.539
Base-Backbone interact. energy: -0.043
local terms energy: -118.325796
where:
bonds (distance) C4'-P energy: -22.731
bonds (distance) P-C4' energy: -32.718
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -13.103
tors. eta vs tors. theta energy: -22.937
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -412.434290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.434290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.047399 (E_RNA)
where:
Base-Base interactions energy: -296.514
where: short stacking energy: -107.539
Base-Backbone interact. energy: -0.687
local terms energy: -116.846180
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -25.297
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -341.324085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.324085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.515552 (E_RNA)
where:
Base-Base interactions energy: -234.780
where: short stacking energy: -94.082
Base-Backbone interact. energy: -0.935
local terms energy: -107.801367
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -23.605
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -23.130
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -534.354306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.354306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.881379 (E_RNA)
where:
Base-Base interactions energy: -374.714
where: short stacking energy: -166.234
Base-Backbone interact. energy: 0.748
local terms energy: -161.915504
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -48.636
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -485.098156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.098156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.809036 (E_RNA)
where:
Base-Base interactions energy: -348.589
where: short stacking energy: -142.769
Base-Backbone interact. energy: -0.099
local terms energy: -138.791004
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -38.998
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -480.529918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.529918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.667149 (E_RNA)
where:
Base-Base interactions energy: -335.964
where: short stacking energy: -134.003
Base-Backbone interact. energy: 0.139
local terms energy: -144.842271
where:
bonds (distance) C4'-P energy: -26.928
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -36.327
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -462.702440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.702440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.324696 (E_RNA)
where:
Base-Base interactions energy: -338.226
where: short stacking energy: -129.529
Base-Backbone interact. energy: 0.466
local terms energy: -127.292355
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -30.003
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -464.772464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.772464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.879946 (E_RNA)
where:
Base-Base interactions energy: -343.307
where: short stacking energy: -128.859
Base-Backbone interact. energy: -0.557
local terms energy: -121.015819
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -22.368
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -34.676
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -410.206529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.206529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.512246 (E_RNA)
where:
Base-Base interactions energy: -292.680
where: short stacking energy: -107.221
Base-Backbone interact. energy: 1.134
local terms energy: -122.966880
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -18.303
tors. eta vs tors. theta energy: -30.389
Dist. restrs. and SS energy: 4.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -357.591639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.591639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.023591 (E_RNA)
where:
Base-Base interactions energy: -256.130
where: short stacking energy: -103.158
Base-Backbone interact. energy: 0.695
local terms energy: -105.588372
where:
bonds (distance) C4'-P energy: -21.981
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -30.107
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -364.897931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.897931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.961816 (E_RNA)
where:
Base-Base interactions energy: -259.795
where: short stacking energy: -99.209
Base-Backbone interact. energy: -1.402
local terms energy: -106.764661
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -19.209
flat angles P-C4'-P energy: -14.923
tors. eta vs tors. theta energy: -18.321
Dist. restrs. and SS energy: 3.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -534.850348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.850348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.201635 (E_RNA)
where:
Base-Base interactions energy: -383.795
where: short stacking energy: -159.423
Base-Backbone interact. energy: -0.047
local terms energy: -152.359879
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -35.477
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -496.914041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.914041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.836536 (E_RNA)
where:
Base-Base interactions energy: -361.250
where: short stacking energy: -144.012
Base-Backbone interact. energy: 0.456
local terms energy: -141.058218
where:
bonds (distance) C4'-P energy: -21.500
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -40.898
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -481.691216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.691216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.235567 (E_RNA)
where:
Base-Base interactions energy: -344.086
where: short stacking energy: -133.953
Base-Backbone interact. energy: -0.077
local terms energy: -138.072546
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -34.412
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -449.975051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.975051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.615873 (E_RNA)
where:
Base-Base interactions energy: -319.560
where: short stacking energy: -117.833
Base-Backbone interact. energy: -0.354
local terms energy: -131.697539
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -33.755
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -465.585051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.585051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.751571 (E_RNA)
where:
Base-Base interactions energy: -333.153
where: short stacking energy: -133.457
Base-Backbone interact. energy: -0.617
local terms energy: -131.981521
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -33.803
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -398.038245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.038245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.078069 (E_RNA)
where:
Base-Base interactions energy: -290.684
where: short stacking energy: -111.115
Base-Backbone interact. energy: -0.593
local terms energy: -110.800187
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -21.370
flat angles C4'-P-C4' energy: -24.633
flat angles P-C4'-P energy: -10.751
tors. eta vs tors. theta energy: -28.629
Dist. restrs. and SS energy: 4.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -365.179465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.179465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.916259 (E_RNA)
where:
Base-Base interactions energy: -271.084
where: short stacking energy: -99.154
Base-Backbone interact. energy: 2.703
local terms energy: -100.535140
where:
bonds (distance) C4'-P energy: -23.890
bonds (distance) P-C4' energy: -16.880
flat angles C4'-P-C4' energy: -24.747
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -22.169
Dist. restrs. and SS energy: 3.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -347.192126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.192126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.300009 (E_RNA)
where:
Base-Base interactions energy: -241.258
where: short stacking energy: -90.471
Base-Backbone interact. energy: 0.341
local terms energy: -113.383052
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -21.726
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -19.481
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -546.023070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.023070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.363600 (E_RNA)
where:
Base-Base interactions energy: -386.641
where: short stacking energy: -158.856
Base-Backbone interact. energy: -0.006
local terms energy: -160.717014
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -31.343
flat angles C4'-P-C4' energy: -36.571
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -46.026
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -485.943788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.943788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.443231 (E_RNA)
where:
Base-Base interactions energy: -348.861
where: short stacking energy: -147.293
Base-Backbone interact. energy: -0.321
local terms energy: -137.501498
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -27.869
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -38.075
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -477.509262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.509262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.591238 (E_RNA)
where:
Base-Base interactions energy: -352.415
where: short stacking energy: -146.802
Base-Backbone interact. energy: 0.559
local terms energy: -126.735674
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -23.643
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -36.018
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -458.770773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.770773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.043436 (E_RNA)
where:
Base-Base interactions energy: -326.306
where: short stacking energy: -127.905
Base-Backbone interact. energy: -0.516
local terms energy: -132.220816
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -29.755
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -31.997
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -446.844941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.844941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.764411 (E_RNA)
where:
Base-Base interactions energy: -319.759
where: short stacking energy: -133.571
Base-Backbone interact. energy: 0.589
local terms energy: -129.099201
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -26.527
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -33.013
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -396.866424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.866424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.504381 (E_RNA)
where:
Base-Base interactions energy: -277.523
where: short stacking energy: -105.055
Base-Backbone interact. energy: -1.703
local terms energy: -120.278850
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -24.786
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -20.941
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -380.614997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.614997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.424804 (E_RNA)
where:
Base-Base interactions energy: -263.241
where: short stacking energy: -103.063
Base-Backbone interact. energy: -0.387
local terms energy: -120.797382
where:
bonds (distance) C4'-P energy: -27.546
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -32.211
Dist. restrs. and SS energy: 3.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -339.584512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.584512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.692493 (E_RNA)
where:
Base-Base interactions energy: -239.267
where: short stacking energy: -91.580
Base-Backbone interact. energy: 2.037
local terms energy: -109.463091
where:
bonds (distance) C4'-P energy: -20.732
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -27.171
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -22.767
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -536.630504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.630504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.895076 (E_RNA)
where:
Base-Base interactions energy: -381.555
where: short stacking energy: -165.019
Base-Backbone interact. energy: -0.389
local terms energy: -155.951036
where:
bonds (distance) C4'-P energy: -31.128
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -45.708
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -471.307737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.562371 (E_RNA)
where:
Base-Base interactions energy: -335.036
where: short stacking energy: -129.954
Base-Backbone interact. energy: -0.391
local terms energy: -136.135549
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -32.072
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -495.580744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.580744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.895269 (E_RNA)
where:
Base-Base interactions energy: -349.582
where: short stacking energy: -137.312
Base-Backbone interact. energy: -0.889
local terms energy: -145.423810
where:
bonds (distance) C4'-P energy: -30.310
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -35.593
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -460.705396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.705396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.184664 (E_RNA)
where:
Base-Base interactions energy: -331.007
where: short stacking energy: -130.492
Base-Backbone interact. energy: -0.115
local terms energy: -131.114221
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -34.618
flat angles P-C4'-P energy: -15.572
tors. eta vs tors. theta energy: -35.466
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -451.147648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.168980 (E_RNA)
where:
Base-Base interactions energy: -331.251
where: short stacking energy: -127.962
Base-Backbone interact. energy: -0.282
local terms energy: -123.164876
where:
bonds (distance) C4'-P energy: -18.307
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -35.878
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -380.568717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.568717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.256208 (E_RNA)
where:
Base-Base interactions energy: -268.297
where: short stacking energy: -108.264
Base-Backbone interact. energy: 2.964
local terms energy: -116.923100
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -23.795
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -377.752953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.752953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.153836 (E_RNA)
where:
Base-Base interactions energy: -263.883
where: short stacking energy: -114.096
Base-Backbone interact. energy: -1.156
local terms energy: -118.599345
where:
bonds (distance) C4'-P energy: -22.158
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -26.176
flat angles P-C4'-P energy: -9.180
tors. eta vs tors. theta energy: -32.939
Dist. restrs. and SS energy: 4.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -337.767581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.767581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.381233 (E_RNA)
where:
Base-Base interactions energy: -236.749
where: short stacking energy: -89.793
Base-Backbone interact. energy: -0.779
local terms energy: -105.853512
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -12.042
tors. eta vs tors. theta energy: -21.349
Dist. restrs. and SS energy: 5.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -537.002124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.002124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.491002 (E_RNA)
where:
Base-Base interactions energy: -389.303
where: short stacking energy: -159.729
Base-Backbone interact. energy: 1.282
local terms energy: -150.469292
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -16.612
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -489.096030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.096030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.344901 (E_RNA)
where:
Base-Base interactions energy: -338.193
where: short stacking energy: -132.133
Base-Backbone interact. energy: -0.244
local terms energy: -151.503184
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -38.594
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -488.873098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.873098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.393680 (E_RNA)
where:
Base-Base interactions energy: -349.431
where: short stacking energy: -128.155
Base-Backbone interact. energy: 1.684
local terms energy: -141.647166
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -457.188063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.188063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.993530 (E_RNA)
where:
Base-Base interactions energy: -321.592
where: short stacking energy: -129.029
Base-Backbone interact. energy: -0.388
local terms energy: -136.472299
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -33.850
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -453.727825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.727825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.469129 (E_RNA)
where:
Base-Base interactions energy: -325.142
where: short stacking energy: -130.240
Base-Backbone interact. energy: -0.439
local terms energy: -129.887820
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -25.940
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -40.108
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -390.675527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.675527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.975527 (E_RNA)
where:
Base-Base interactions energy: -275.616
where: short stacking energy: -108.167
Base-Backbone interact. energy: 1.096
local terms energy: -119.455901
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -33.452
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -23.498
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -408.343121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.343121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.206544 (E_RNA)
where:
Base-Base interactions energy: -283.960
where: short stacking energy: -124.838
Base-Backbone interact. energy: -0.028
local terms energy: -127.218088
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -24.949
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -340.894292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.894292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.066737 (E_RNA)
where:
Base-Base interactions energy: -238.715
where: short stacking energy: -92.371
Base-Backbone interact. energy: -0.246
local terms energy: -107.106304
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -21.700
flat angles P-C4'-P energy: -8.843
tors. eta vs tors. theta energy: -23.642
Dist. restrs. and SS energy: 5.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -514.317839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.317839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.387376 (E_RNA)
where:
Base-Base interactions energy: -364.663
where: short stacking energy: -148.026
Base-Backbone interact. energy: -0.229
local terms energy: -150.495042
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -44.248
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -493.913605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.913605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.250068 (E_RNA)
where:
Base-Base interactions energy: -350.112
where: short stacking energy: -140.045
Base-Backbone interact. energy: -0.232
local terms energy: -145.248973
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -36.074
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -477.760838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.760838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.865155 (E_RNA)
where:
Base-Base interactions energy: -340.780
where: short stacking energy: -129.644
Base-Backbone interact. energy: -0.561
local terms energy: -136.523513
where:
bonds (distance) C4'-P energy: -20.399
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -35.147
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -469.989335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.989335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.453991 (E_RNA)
where:
Base-Base interactions energy: -339.903
where: short stacking energy: -141.627
Base-Backbone interact. energy: 1.676
local terms energy: -134.920598
where:
bonds (distance) C4'-P energy: -19.691
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -35.761
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -469.240621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.240621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.251348 (E_RNA)
where:
Base-Base interactions energy: -335.854
where: short stacking energy: -141.243
Base-Backbone interact. energy: 2.247
local terms energy: -138.907363
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -40.727
Dist. restrs. and SS energy: 2.011 (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: 2
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -409.455667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.455667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.682852 (E_RNA)
where:
Base-Base interactions energy: -287.060
where: short stacking energy: -108.246
Base-Backbone interact. energy: 0.570
local terms energy: -127.462914
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -32.744
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -24.116
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -390.644117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.644117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.690174 (E_RNA)
where:
Base-Base interactions energy: -282.876
where: short stacking energy: -117.578
Base-Backbone interact. energy: -0.234
local terms energy: -111.580517
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -28.167
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -26.076
Dist. restrs. and SS energy: 4.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -358.098015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.098015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.109008 (E_RNA)
where:
Base-Base interactions energy: -247.941
where: short stacking energy: -106.369
Base-Backbone interact. energy: -2.802
local terms energy: -111.366196
where:
bonds (distance) C4'-P energy: -19.647
bonds (distance) P-C4' energy: -30.828
flat angles C4'-P-C4' energy: -24.440
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -20.983
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -520.727939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.727939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.735058 (E_RNA)
where:
Base-Base interactions energy: -367.071
where: short stacking energy: -150.207
Base-Backbone interact. energy: -0.066
local terms energy: -155.598486
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -42.151
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -483.725074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.760957 (E_RNA)
where:
Base-Base interactions energy: -344.215
where: short stacking energy: -134.714
Base-Backbone interact. energy: -0.175
local terms energy: -139.371001
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -37.835
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -468.612360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.612360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.070560 (E_RNA)
where:
Base-Base interactions energy: -337.111
where: short stacking energy: -133.860
Base-Backbone interact. energy: -0.517
local terms energy: -131.442564
where:
bonds (distance) C4'-P energy: -21.146
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -27.939
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -35.604
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -460.200683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.200683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.981908 (E_RNA)
where:
Base-Base interactions energy: -330.622
where: short stacking energy: -138.832
Base-Backbone interact. energy: -0.172
local terms energy: -132.529538
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -36.201
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -460.778693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.778693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.636795 (E_RNA)
where:
Base-Base interactions energy: -327.592
where: short stacking energy: -131.185
Base-Backbone interact. energy: -0.421
local terms energy: -134.623936
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -16.659
tors. eta vs tors. theta energy: -34.892
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -418.257869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.257869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.742971 (E_RNA)
where:
Base-Base interactions energy: -307.436
where: short stacking energy: -126.368
Base-Backbone interact. energy: 1.141
local terms energy: -115.747698
where:
bonds (distance) C4'-P energy: -20.218
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -10.837
tors. eta vs tors. theta energy: -25.224
Dist. restrs. and SS energy: 3.485 (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: 5
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -396.117591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.117591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.716988 (E_RNA)
where:
Base-Base interactions energy: -277.242
where: short stacking energy: -114.580
Base-Backbone interact. energy: -0.755
local terms energy: -119.720007
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -28.831
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -346.005194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.005194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.921957 (E_RNA)
where:
Base-Base interactions energy: -249.002
where: short stacking energy: -105.340
Base-Backbone interact. energy: 0.299
local terms energy: -104.219563
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -5.571
tors. eta vs tors. theta energy: -24.475
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -538.404567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.404567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.792667 (E_RNA)
where:
Base-Base interactions energy: -377.073
where: short stacking energy: -156.563
Base-Backbone interact. energy: -0.249
local terms energy: -162.470529
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -487.040954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.040954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.760205 (E_RNA)
where:
Base-Base interactions energy: -350.397
where: short stacking energy: -144.120
Base-Backbone interact. energy: 0.142
local terms energy: -137.505885
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -42.749
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -474.235750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.235750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.311316 (E_RNA)
where:
Base-Base interactions energy: -332.694
where: short stacking energy: -131.765
Base-Backbone interact. energy: -1.231
local terms energy: -140.386407
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -32.672
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -477.039473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.039473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.818768 (E_RNA)
where:
Base-Base interactions energy: -340.435
where: short stacking energy: -137.255
Base-Backbone interact. energy: -0.076
local terms energy: -139.523056
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -37.960
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -473.503853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.503853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.993833 (E_RNA)
where:
Base-Base interactions energy: -340.951
where: short stacking energy: -136.401
Base-Backbone interact. energy: 3.377
local terms energy: -137.418972
where:
bonds (distance) C4'-P energy: -17.942
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -37.520
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -387.312690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.453520 (E_RNA)
where:
Base-Base interactions energy: -274.316
where: short stacking energy: -109.330
Base-Backbone interact. energy: 1.163
local terms energy: -115.300864
where:
bonds (distance) C4'-P energy: -19.760
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -26.177
flat angles P-C4'-P energy: -12.339
tors. eta vs tors. theta energy: -28.977
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -357.767951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.767951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.306386 (E_RNA)
where:
Base-Base interactions energy: -245.617
where: short stacking energy: -100.780
Base-Backbone interact. energy: 1.711
local terms energy: -119.399856
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -22.362
flat angles C4'-P-C4' energy: -25.254
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -29.534
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -345.230478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.230478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.362992 (E_RNA)
where:
Base-Base interactions energy: -236.347
where: short stacking energy: -90.472
Base-Backbone interact. energy: 0.873
local terms energy: -110.889426
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -24.933
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -21.041
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -534.926772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.926772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.280088 (E_RNA)
where:
Base-Base interactions energy: -379.302
where: short stacking energy: -151.644
Base-Backbone interact. energy: -0.053
local terms energy: -157.924863
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -492.057980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.057980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.718054 (E_RNA)
where:
Base-Base interactions energy: -355.147
where: short stacking energy: -147.016
Base-Backbone interact. energy: -0.302
local terms energy: -137.268576
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -20.357
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -36.889
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -499.442392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.442392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.249529 (E_RNA)
where:
Base-Base interactions energy: -344.795
where: short stacking energy: -141.606
Base-Backbone interact. energy: -1.202
local terms energy: -154.252453
where:
bonds (distance) C4'-P energy: -32.104
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -27.228
tors. eta vs tors. theta energy: -35.593
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -472.900781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.900781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.445598 (E_RNA)
where:
Base-Base interactions energy: -335.665
where: short stacking energy: -132.236
Base-Backbone interact. energy: -0.629
local terms energy: -140.254778
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -36.697
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -475.850160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.850160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.094244 (E_RNA)
where:
Base-Base interactions energy: -341.544
where: short stacking energy: -139.026
Base-Backbone interact. energy: 0.965
local terms energy: -137.557460
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -36.751
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -399.705148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.158721 (E_RNA)
where:
Base-Base interactions energy: -297.022
where: short stacking energy: -122.991
Base-Backbone interact. energy: 0.193
local terms energy: -106.329368
where:
bonds (distance) C4'-P energy: -16.173
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -24.480
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -31.896
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -398.338292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.338292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.768795 (E_RNA)
where:
Base-Base interactions energy: -288.265
where: short stacking energy: -112.872
Base-Backbone interact. energy: -0.198
local terms energy: -113.305566
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -12.492
tors. eta vs tors. theta energy: -31.537
Dist. restrs. and SS energy: 3.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -339.361110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.361110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.127478 (E_RNA)
where:
Base-Base interactions energy: -251.769
where: short stacking energy: -107.992
Base-Backbone interact. energy: -0.421
local terms energy: -90.937051
where:
bonds (distance) C4'-P energy: -17.317
bonds (distance) P-C4' energy: -8.106
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -22.858
Dist. restrs. and SS energy: 3.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -535.962257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.962257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.200682 (E_RNA)
where:
Base-Base interactions energy: -384.098
where: short stacking energy: -154.306
Base-Backbone interact. energy: -0.007
local terms energy: -154.095755
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -35.180
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -43.152
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -509.999738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.999738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.366601 (E_RNA)
where:
Base-Base interactions energy: -361.229
where: short stacking energy: -147.127
Base-Backbone interact. energy: 2.634
local terms energy: -151.771243
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -39.449
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -467.881375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.881375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.820119 (E_RNA)
where:
Base-Base interactions energy: -340.228
where: short stacking energy: -145.221
Base-Backbone interact. energy: -0.068
local terms energy: -132.388575
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -28.458
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -39.628
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.865 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -486.500498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.500498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.716336 (E_RNA)
where:
Base-Base interactions energy: -348.469
where: short stacking energy: -146.468
Base-Backbone interact. energy: -0.981
local terms energy: -137.266616
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -40.576
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -435.050103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.050103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.671738 (E_RNA)
where:
Base-Base interactions energy: -315.669
where: short stacking energy: -126.261
Base-Backbone interact. energy: -0.556
local terms energy: -120.446733
where:
bonds (distance) C4'-P energy: -18.637
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -34.748
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -449.927131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.927131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.549730 (E_RNA)
where:
Base-Base interactions energy: -336.817
where: short stacking energy: -133.955
Base-Backbone interact. energy: -0.562
local terms energy: -116.387828
where:
bonds (distance) C4'-P energy: -17.541
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -15.756
tors. eta vs tors. theta energy: -36.518
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -391.005528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.344130 (E_RNA)
where:
Base-Base interactions energy: -262.814
where: short stacking energy: -115.376
Base-Backbone interact. energy: -0.937
local terms energy: -131.592812
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -27.379
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -33.024
Dist. restrs. and SS energy: 4.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -337.101075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.101075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.188483 (E_RNA)
where:
Base-Base interactions energy: -239.274
where: short stacking energy: -88.136
Base-Backbone interact. energy: -0.184
local terms energy: -103.634313
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -21.509
Dist. restrs. and SS energy: 4.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -535.209675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.209675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.655016 (E_RNA)
where:
Base-Base interactions energy: -384.695
where: short stacking energy: -161.168
Base-Backbone interact. energy: -0.159
local terms energy: -151.801574
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -44.225
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -483.066401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.066401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.854047 (E_RNA)
where:
Base-Base interactions energy: -339.569
where: short stacking energy: -139.159
Base-Backbone interact. energy: -0.141
local terms energy: -146.551751
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -43.234
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -486.521016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.899312 (E_RNA)
where:
Base-Base interactions energy: -336.051
where: short stacking energy: -134.947
Base-Backbone interact. energy: -0.483
local terms energy: -150.364935
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -39.239
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -437.970273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.970273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.669070 (E_RNA)
where:
Base-Base interactions energy: -316.738
where: short stacking energy: -125.364
Base-Backbone interact. energy: -0.434
local terms energy: -122.496454
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -25.032
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -33.043
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -484.125885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.125885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.579978 (E_RNA)
where:
Base-Base interactions energy: -353.496
where: short stacking energy: -147.890
Base-Backbone interact. energy: -0.388
local terms energy: -130.696305
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -23.521
flat angles C4'-P-C4' energy: -25.311
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -39.867
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -450.276452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.276452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.410734 (E_RNA)
where:
Base-Base interactions energy: -321.857
where: short stacking energy: -126.442
Base-Backbone interact. energy: 1.234
local terms energy: -130.788429
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -34.520
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -373.466645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.557796 (E_RNA)
where:
Base-Base interactions energy: -257.735
where: short stacking energy: -106.497
Base-Backbone interact. energy: -0.162
local terms energy: -125.660914
where:
bonds (distance) C4'-P energy: -21.113
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -27.779
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -32.362
Dist. restrs. and SS energy: 10.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -347.160328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.160328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.741438 (E_RNA)
where:
Base-Base interactions energy: -243.367
where: short stacking energy: -90.039
Base-Backbone interact. energy: -0.166
local terms energy: -108.591120
where:
bonds (distance) C4'-P energy: -18.617
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -25.259
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -22.560
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -529.342896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.342896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.045021 (E_RNA)
where:
Base-Base interactions energy: -377.029
where: short stacking energy: -156.909
Base-Backbone interact. energy: -0.005
local terms energy: -155.011761
where:
bonds (distance) C4'-P energy: -20.907
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -492.382306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.382306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.967927 (E_RNA)
where:
Base-Base interactions energy: -345.399
where: short stacking energy: -143.135
Base-Backbone interact. energy: -0.733
local terms energy: -151.282114
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -45.303
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.446 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -489.397697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.397697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.483754 (E_RNA)
where:
Base-Base interactions energy: -357.636
where: short stacking energy: -142.901
Base-Backbone interact. energy: -0.194
local terms energy: -131.654257
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -43.439
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -422.772216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.772216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.570180 (E_RNA)
where:
Base-Base interactions energy: -311.622
where: short stacking energy: -119.086
Base-Backbone interact. energy: -1.029
local terms energy: -117.918694
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -22.892
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -26.079
Dist. restrs. and SS energy: 7.798 (S_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: 402
Temperature: 1.157143
Total energy: -439.300371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.300371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.390129 (E_RNA)
where:
Base-Base interactions energy: -328.304
where: short stacking energy: -130.580
Base-Backbone interact. energy: -1.478
local terms energy: -110.762586
where:
bonds (distance) C4'-P energy: -12.011
bonds (distance) P-C4' energy: -23.174
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -25.457
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -436.393763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.393763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.659166 (E_RNA)
where:
Base-Base interactions energy: -315.118
where: short stacking energy: -125.787
Base-Backbone interact. energy: -0.510
local terms energy: -121.031047
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -29.565
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -331.599823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.599823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.473702 (E_RNA)
where:
Base-Base interactions energy: -233.312
where: short stacking energy: -96.436
Base-Backbone interact. energy: -0.414
local terms energy: -107.748442
where:
bonds (distance) C4'-P energy: -18.636
bonds (distance) P-C4' energy: -25.980
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -18.783
Dist. restrs. and SS energy: 9.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -339.037765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.037765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.195745 (E_RNA)
where:
Base-Base interactions energy: -242.579
where: short stacking energy: -99.395
Base-Backbone interact. energy: -0.137
local terms energy: -102.479730
where:
bonds (distance) C4'-P energy: -13.269
bonds (distance) P-C4' energy: -25.468
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -20.276
Dist. restrs. and SS energy: 6.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -529.475884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.475884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.366111 (E_RNA)
where:
Base-Base interactions energy: -381.585
where: short stacking energy: -166.688
Base-Backbone interact. energy: -0.592
local terms energy: -149.188618
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -23.515
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -50.335
Dist. restrs. and SS energy: 1.890 (S_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: 403
Temperature: 0.964286
Total energy: -493.376048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.376048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.417130 (E_RNA)
where:
Base-Base interactions energy: -353.173
where: short stacking energy: -145.197
Base-Backbone interact. energy: -0.472
local terms energy: -139.772108
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -21.071
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -43.410
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -483.970956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.970956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.343441 (E_RNA)
where:
Base-Base interactions energy: -345.300
where: short stacking energy: -140.242
Base-Backbone interact. energy: -0.132
local terms energy: -140.067984
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -27.746
flat angles P-C4'-P energy: -15.634
tors. eta vs tors. theta energy: -41.413
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -464.715561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.715561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.594743 (E_RNA)
where:
Base-Base interactions energy: -333.623
where: short stacking energy: -128.976
Base-Backbone interact. energy: -0.502
local terms energy: -131.470349
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -33.556
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -422.363355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.363355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.481328 (E_RNA)
where:
Base-Base interactions energy: -308.916
where: short stacking energy: -122.509
Base-Backbone interact. energy: -0.537
local terms energy: -118.801968
where:
bonds (distance) C4'-P energy: -22.014
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 5.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -430.211862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.211862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.683610 (E_RNA)
where:
Base-Base interactions energy: -310.256
where: short stacking energy: -114.532
Base-Backbone interact. energy: -0.170
local terms energy: -120.257808
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -19.998
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -28.204
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -329.349842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.349842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.218773 (E_RNA)
where:
Base-Base interactions energy: -245.120
where: short stacking energy: -87.144
Base-Backbone interact. energy: -0.485
local terms energy: -92.613714
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -22.248
flat angles C4'-P-C4' energy: -21.373
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -19.172
Dist. restrs. and SS energy: 8.869 (S_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: 403
Temperature: 1.350000
Total energy: -326.237833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.237833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.523870 (E_RNA)
where:
Base-Base interactions energy: -235.136
where: short stacking energy: -87.837
Base-Backbone interact. energy: -0.505
local terms energy: -92.883727
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -17.487
tors. eta vs tors. theta energy: -22.698
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -530.252435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.252435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.673997 (E_RNA)
where:
Base-Base interactions energy: -379.798
where: short stacking energy: -158.819
Base-Backbone interact. energy: -0.011
local terms energy: -151.865055
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -26.226
flat angles P-C4'-P energy: -18.863
tors. eta vs tors. theta energy: -47.866
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -498.512517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.512517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.641445 (E_RNA)
where:
Base-Base interactions energy: -344.793
where: short stacking energy: -144.420
Base-Backbone interact. energy: -0.311
local terms energy: -153.537100
where:
bonds (distance) C4'-P energy: -24.979
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -40.203
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -470.510933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.510933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.656311 (E_RNA)
where:
Base-Base interactions energy: -337.767
where: short stacking energy: -129.781
Base-Backbone interact. energy: -0.811
local terms energy: -133.078132
where:
bonds (distance) C4'-P energy: -18.821
bonds (distance) P-C4' energy: -33.414
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -33.680
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -466.105344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.105344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.922885 (E_RNA)
where:
Base-Base interactions energy: -341.131
where: short stacking energy: -133.491
Base-Backbone interact. energy: -0.102
local terms energy: -127.896135
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -27.367
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -34.383
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -444.109215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.712406 (E_RNA)
where:
Base-Base interactions energy: -325.328
where: short stacking energy: -126.925
Base-Backbone interact. energy: -0.920
local terms energy: -118.464602
where:
bonds (distance) C4'-P energy: -12.386
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -24.142
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -30.762
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -425.596383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.596383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.845673 (E_RNA)
where:
Base-Base interactions energy: -303.032
where: short stacking energy: -121.045
Base-Backbone interact. energy: -1.083
local terms energy: -124.730581
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -25.056
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -35.330
Dist. restrs. and SS energy: 3.249 (S_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: 404
Temperature: 1.285714
Total energy: -346.999232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.999232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.293422 (E_RNA)
where:
Base-Base interactions energy: -244.027
where: short stacking energy: -100.038
Base-Backbone interact. energy: 0.206
local terms energy: -108.472069
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -21.572
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -20.797
Dist. restrs. and SS energy: 5.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -317.648554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.648554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.074119 (E_RNA)
where:
Base-Base interactions energy: -218.816
where: short stacking energy: -89.886
Base-Backbone interact. energy: 0.985
local terms energy: -105.242551
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -26.056
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -19.928
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -530.474094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.474094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.504872 (E_RNA)
where:
Base-Base interactions energy: -378.183
where: short stacking energy: -162.677
Base-Backbone interact. energy: -0.355
local terms energy: -152.967085
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -36.137
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -44.273
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -505.382469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.382469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.572277 (E_RNA)
where:
Base-Base interactions energy: -352.730
where: short stacking energy: -154.291
Base-Backbone interact. energy: -0.340
local terms energy: -152.502770
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -41.535
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -472.754768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.754768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.538736 (E_RNA)
where:
Base-Base interactions energy: -347.823
where: short stacking energy: -130.847
Base-Backbone interact. energy: -0.516
local terms energy: -125.706244
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -24.737
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -25.247
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -473.103576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.103576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.790005 (E_RNA)
where:
Base-Base interactions energy: -333.281
where: short stacking energy: -133.280
Base-Backbone interact. energy: -0.059
local terms energy: -146.450315
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -42.514
Dist. restrs. and SS energy: 6.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -440.579815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.579815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.458736 (E_RNA)
where:
Base-Base interactions energy: -319.095
where: short stacking energy: -124.727
Base-Backbone interact. energy: -1.275
local terms energy: -121.088420
where:
bonds (distance) C4'-P energy: -23.819
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -16.133
tors. eta vs tors. theta energy: -27.927
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -401.088633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.088633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.208999 (E_RNA)
where:
Base-Base interactions energy: -287.824
where: short stacking energy: -110.165
Base-Backbone interact. energy: -1.283
local terms energy: -114.609437
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -25.288
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -30.489
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -345.850750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.850750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.736397 (E_RNA)
where:
Base-Base interactions energy: -253.326
where: short stacking energy: -101.546
Base-Backbone interact. energy: 1.591
local terms energy: -98.000633
where:
bonds (distance) C4'-P energy: -15.860
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -8.581
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -345.668911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.668911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.681613 (E_RNA)
where:
Base-Base interactions energy: -246.502
where: short stacking energy: -98.880
Base-Backbone interact. energy: 0.596
local terms energy: -106.775199
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -21.779
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -14.671
tors. eta vs tors. theta energy: -24.866
Dist. restrs. and SS energy: 7.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -543.443300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.443300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.628591 (E_RNA)
where:
Base-Base interactions energy: -384.645
where: short stacking energy: -158.760
Base-Backbone interact. energy: -0.439
local terms energy: -159.545093
where:
bonds (distance) C4'-P energy: -31.097
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -500.689303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.730569 (E_RNA)
where:
Base-Base interactions energy: -343.922
where: short stacking energy: -151.291
Base-Backbone interact. energy: 2.746
local terms energy: -159.555262
where:
bonds (distance) C4'-P energy: -33.122
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -27.908
tors. eta vs tors. theta energy: -40.367
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -488.610424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.610424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.587468 (E_RNA)
where:
Base-Base interactions energy: -362.607
where: short stacking energy: -144.081
Base-Backbone interact. energy: -0.026
local terms energy: -128.118787
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -23.048
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -42.344
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -460.962295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.962295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.351447 (E_RNA)
where:
Base-Base interactions energy: -342.898
where: short stacking energy: -134.398
Base-Backbone interact. energy: 0.314
local terms energy: -119.768161
where:
bonds (distance) C4'-P energy: -17.945
bonds (distance) P-C4' energy: -10.907
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -35.159
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -446.032534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.032534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.494983 (E_RNA)
where:
Base-Base interactions energy: -317.376
where: short stacking energy: -124.059
Base-Backbone interact. energy: -0.043
local terms energy: -129.075602
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -30.632
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -409.234340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.034089 (E_RNA)
where:
Base-Base interactions energy: -302.350
where: short stacking energy: -124.003
Base-Backbone interact. energy: -0.284
local terms energy: -111.181151
where:
bonds (distance) C4'-P energy: -22.323
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -24.963
flat angles P-C4'-P energy: -19.738
tors. eta vs tors. theta energy: -24.560
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -344.849226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.849226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.446858 (E_RNA)
where:
Base-Base interactions energy: -235.990
where: short stacking energy: -89.226
Base-Backbone interact. energy: -0.158
local terms energy: -114.298863
where:
bonds (distance) C4'-P energy: -32.116
bonds (distance) P-C4' energy: -16.810
flat angles C4'-P-C4' energy: -24.583
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -23.986
Dist. restrs. and SS energy: 5.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -359.478717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.478717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.913936 (E_RNA)
where:
Base-Base interactions energy: -250.830
where: short stacking energy: -101.425
Base-Backbone interact. energy: -1.154
local terms energy: -112.929612
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -22.892
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -27.405
Dist. restrs. and SS energy: 5.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -540.448854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.448854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.301058 (E_RNA)
where:
Base-Base interactions energy: -384.428
where: short stacking energy: -167.242
Base-Backbone interact. energy: -0.582
local terms energy: -156.290933
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -43.438
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -509.288118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.288118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.322939 (E_RNA)
where:
Base-Base interactions energy: -359.204
where: short stacking energy: -150.389
Base-Backbone interact. energy: -0.098
local terms energy: -151.569517
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: -46.169
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -488.229779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.229779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.425111 (E_RNA)
where:
Base-Base interactions energy: -341.598
where: short stacking energy: -141.696
Base-Backbone interact. energy: -1.372
local terms energy: -145.456016
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -25.753
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -41.062
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -459.332327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.152059 (E_RNA)
where:
Base-Base interactions energy: -335.640
where: short stacking energy: -127.285
Base-Backbone interact. energy: 3.126
local terms energy: -127.637679
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -28.462
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -466.312420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.312420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.204999 (E_RNA)
where:
Base-Base interactions energy: -342.235
where: short stacking energy: -133.321
Base-Backbone interact. energy: -0.437
local terms energy: -125.532882
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -33.592
Dist. restrs. and SS energy: 1.893 (S_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: 407
Temperature: 1.221429
Total energy: -377.913960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.913960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.039570 (E_RNA)
where:
Base-Base interactions energy: -267.648
where: short stacking energy: -103.555
Base-Backbone interact. energy: -0.110
local terms energy: -115.540575
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -21.013
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -386.465690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.465690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.592400 (E_RNA)
where:
Base-Base interactions energy: -282.297
where: short stacking energy: -108.716
Base-Backbone interact. energy: -0.199
local terms energy: -109.096426
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -23.997
flat angles P-C4'-P energy: -7.511
tors. eta vs tors. theta energy: -24.919
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -339.631293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.631293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.519404 (E_RNA)
where:
Base-Base interactions energy: -235.991
where: short stacking energy: -95.936
Base-Backbone interact. energy: -0.375
local terms energy: -108.152867
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -24.645
Dist. restrs. and SS energy: 4.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -536.409031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.409031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.593457 (E_RNA)
where:
Base-Base interactions energy: -383.106
where: short stacking energy: -159.914
Base-Backbone interact. energy: 1.691
local terms energy: -156.178313
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -44.470
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -520.229490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.229490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.679838 (E_RNA)
where:
Base-Base interactions energy: -366.178
where: short stacking energy: -146.848
Base-Backbone interact. energy: -0.239
local terms energy: -154.262464
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -31.613
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -44.913
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -492.085215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.085215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.432812 (E_RNA)
where:
Base-Base interactions energy: -341.503
where: short stacking energy: -148.965
Base-Backbone interact. energy: -0.425
local terms energy: -150.504935
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -41.897
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -460.051870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.051870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.577849 (E_RNA)
where:
Base-Base interactions energy: -335.026
where: short stacking energy: -127.532
Base-Backbone interact. energy: -0.400
local terms energy: -125.151198
where:
bonds (distance) C4'-P energy: -14.705
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -28.249
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -452.949900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.949900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.021962 (E_RNA)
where:
Base-Base interactions energy: -326.450
where: short stacking energy: -122.950
Base-Backbone interact. energy: 1.105
local terms energy: -129.677359
where:
bonds (distance) C4'-P energy: -31.066
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -24.297
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -32.306
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -361.275558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.275558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.090371 (E_RNA)
where:
Base-Base interactions energy: -257.759
where: short stacking energy: -97.839
Base-Backbone interact. energy: -0.490
local terms energy: -105.154587
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -15.292
tors. eta vs tors. theta energy: -17.753
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -344.494685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.494685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.673284 (E_RNA)
where:
Base-Base interactions energy: -239.738
where: short stacking energy: -88.805
Base-Backbone interact. energy: -0.198
local terms energy: -108.736717
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -25.749
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -19.606
Dist. restrs. and SS energy: 4.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -365.433484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.433484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.569477 (E_RNA)
where:
Base-Base interactions energy: -265.340
where: short stacking energy: -110.084
Base-Backbone interact. energy: -1.682
local terms energy: -100.547016
where:
bonds (distance) C4'-P energy: -19.179
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -23.063
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -541.245841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.245841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.523450 (E_RNA)
where:
Base-Base interactions energy: -381.732
where: short stacking energy: -160.360
Base-Backbone interact. energy: -0.010
local terms energy: -160.781382
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -495.750939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.750939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.035914 (E_RNA)
where:
Base-Base interactions energy: -346.513
where: short stacking energy: -145.931
Base-Backbone interact. energy: -0.062
local terms energy: -149.461200
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -35.645
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -15.892
tors. eta vs tors. theta energy: -39.984
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -497.703906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.703906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.176994 (E_RNA)
where:
Base-Base interactions energy: -348.818
where: short stacking energy: -148.226
Base-Backbone interact. energy: -0.224
local terms energy: -149.135320
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -27.805
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -43.675
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -475.795567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.795567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.194176 (E_RNA)
where:
Base-Base interactions energy: -342.063
where: short stacking energy: -135.656
Base-Backbone interact. energy: -0.577
local terms energy: -134.553837
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -31.930
flat angles C4'-P-C4' energy: -23.286
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -30.818
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -454.379357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.379357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.776184 (E_RNA)
where:
Base-Base interactions energy: -329.358
where: short stacking energy: -129.900
Base-Backbone interact. energy: 2.047
local terms energy: -127.465858
where:
bonds (distance) C4'-P energy: -21.351
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -37.302
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -356.919014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.875851 (E_RNA)
where:
Base-Base interactions energy: -254.038
where: short stacking energy: -84.797
Base-Backbone interact. energy: 0.985
local terms energy: -107.842208
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -21.485
flat angles P-C4'-P energy: -17.518
tors. eta vs tors. theta energy: -20.191
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -369.095316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.095316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.710135 (E_RNA)
where:
Base-Base interactions energy: -270.954
where: short stacking energy: -103.908
Base-Backbone interact. energy: 2.828
local terms energy: -103.584724
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -21.248
flat angles C4'-P-C4' energy: -19.274
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -18.477
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -318.097609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.930648 (E_RNA)
where:
Base-Base interactions energy: -230.623
where: short stacking energy: -90.178
Base-Backbone interact. energy: 0.212
local terms energy: -90.562584
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -21.281
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -14.783
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -531.572872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.572872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.329168 (E_RNA)
where:
Base-Base interactions energy: -371.652
where: short stacking energy: -163.068
Base-Backbone interact. energy: -0.002
local terms energy: -161.675146
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -33.605
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -44.277
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -500.815113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.815113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.572290 (E_RNA)
where:
Base-Base interactions energy: -350.464
where: short stacking energy: -150.867
Base-Backbone interact. energy: -1.661
local terms energy: -149.447310
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -42.197
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -497.929509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.929509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.393138 (E_RNA)
where:
Base-Base interactions energy: -357.385
where: short stacking energy: -147.337
Base-Backbone interact. energy: -0.471
local terms energy: -140.537157
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -16.857
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -477.626100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.626100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.679997 (E_RNA)
where:
Base-Base interactions energy: -347.174
where: short stacking energy: -144.968
Base-Backbone interact. energy: -1.115
local terms energy: -130.390852
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -33.718
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -461.954469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.954469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.319189 (E_RNA)
where:
Base-Base interactions energy: -333.729
where: short stacking energy: -135.722
Base-Backbone interact. energy: -0.574
local terms energy: -128.161254
where:
bonds (distance) C4'-P energy: -22.403
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -35.471
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -381.295334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.295334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.569699 (E_RNA)
where:
Base-Base interactions energy: -282.668
where: short stacking energy: -117.559
Base-Backbone interact. energy: 0.637
local terms energy: -101.538470
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -25.492
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -23.457
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -358.697656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.697656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.023963 (E_RNA)
where:
Base-Base interactions energy: -259.234
where: short stacking energy: -99.359
Base-Backbone interact. energy: -1.055
local terms energy: -99.734337
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -22.451
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -20.068
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -344.171795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.171795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.442372 (E_RNA)
where:
Base-Base interactions energy: -247.750
where: short stacking energy: -93.345
Base-Backbone interact. energy: 2.163
local terms energy: -99.855408
where:
bonds (distance) C4'-P energy: -22.661
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -21.115
flat angles P-C4'-P energy: -10.154
tors. eta vs tors. theta energy: -19.746
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -521.860260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.860260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.367040 (E_RNA)
where:
Base-Base interactions energy: -377.096
where: short stacking energy: -150.881
Base-Backbone interact. energy: -0.005
local terms energy: -146.266676
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -40.745
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -500.396619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.396619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.470334 (E_RNA)
where:
Base-Base interactions energy: -350.224
where: short stacking energy: -152.801
Base-Backbone interact. energy: -0.151
local terms energy: -150.095924
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -16.569
tors. eta vs tors. theta energy: -42.586
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -497.885547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.885547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.566435 (E_RNA)
where:
Base-Base interactions energy: -358.478
where: short stacking energy: -152.652
Base-Backbone interact. energy: -0.162
local terms energy: -140.724795
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -40.601
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -469.441222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.441222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.436605 (E_RNA)
where:
Base-Base interactions energy: -341.039
where: short stacking energy: -128.604
Base-Backbone interact. energy: 0.024
local terms energy: -129.422194
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -32.538
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -450.740385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.740385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.117017 (E_RNA)
where:
Base-Base interactions energy: -326.436
where: short stacking energy: -129.391
Base-Backbone interact. energy: -1.373
local terms energy: -123.342601
where:
bonds (distance) C4'-P energy: -21.074
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -12.152
tors. eta vs tors. theta energy: -35.106
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -388.475092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.475092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.541893 (E_RNA)
where:
Base-Base interactions energy: -274.748
where: short stacking energy: -104.547
Base-Backbone interact. energy: -0.849
local terms energy: -114.945612
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -22.288
flat angles C4'-P-C4' energy: -23.286
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -33.849
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -347.569071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.569071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.953801 (E_RNA)
where:
Base-Base interactions energy: -245.119
where: short stacking energy: -99.239
Base-Backbone interact. energy: -0.056
local terms energy: -105.779168
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -4.487
tors. eta vs tors. theta energy: -18.997
Dist. restrs. and SS energy: 3.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -335.040244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.040244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.318274 (E_RNA)
where:
Base-Base interactions energy: -246.411
where: short stacking energy: -83.670
Base-Backbone interact. energy: -0.370
local terms energy: -94.537596
where:
bonds (distance) C4'-P energy: -5.964
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -22.820
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -16.552
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -505.428693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.918203 (E_RNA)
where:
Base-Base interactions energy: -352.325
where: short stacking energy: -155.118
Base-Backbone interact. energy: 1.325
local terms energy: -154.918477
where:
bonds (distance) C4'-P energy: -30.091
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -44.449
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -524.816031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.816031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.247190 (E_RNA)
where:
Base-Base interactions energy: -380.379
where: short stacking energy: -158.736
Base-Backbone interact. energy: 0.366
local terms energy: -146.233796
where:
bonds (distance) C4'-P energy: -28.646
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -39.443
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -479.757279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.757279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.184629 (E_RNA)
where:
Base-Base interactions energy: -336.069
where: short stacking energy: -137.271
Base-Backbone interact. energy: -0.141
local terms energy: -143.973953
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -44.109
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -448.350695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.350695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.010642 (E_RNA)
where:
Base-Base interactions energy: -334.450
where: short stacking energy: -123.188
Base-Backbone interact. energy: -0.923
local terms energy: -114.638234
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -13.981
flat angles C4'-P-C4' energy: -28.234
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -28.561
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -465.283140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.283140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.977131 (E_RNA)
where:
Base-Base interactions energy: -330.935
where: short stacking energy: -129.547
Base-Backbone interact. energy: -1.164
local terms energy: -133.877936
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -37.817
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -390.141497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.141497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.786791 (E_RNA)
where:
Base-Base interactions energy: -280.764
where: short stacking energy: -115.284
Base-Backbone interact. energy: 3.522
local terms energy: -115.545271
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -25.510
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -31.663
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -359.503855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.503855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.060961 (E_RNA)
where:
Base-Base interactions energy: -252.081
where: short stacking energy: -89.992
Base-Backbone interact. energy: -0.919
local terms energy: -110.060902
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -21.655
flat angles C4'-P-C4' energy: -26.581
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -16.293
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -336.462875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.114477 (E_RNA)
where:
Base-Base interactions energy: -239.958
where: short stacking energy: -80.705
Base-Backbone interact. energy: -0.399
local terms energy: -99.757472
where:
bonds (distance) C4'-P energy: -23.485
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -26.686
flat angles P-C4'-P energy: -9.359
tors. eta vs tors. theta energy: -17.764
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -510.784050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.784050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.941179 (E_RNA)
where:
Base-Base interactions energy: -363.516
where: short stacking energy: -144.252
Base-Backbone interact. energy: -0.487
local terms energy: -146.938787
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -40.493
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -497.666736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.666736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.583869 (E_RNA)
where:
Base-Base interactions energy: -360.225
where: short stacking energy: -152.647
Base-Backbone interact. energy: -0.242
local terms energy: -138.203505
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -26.006
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -40.259
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -506.398507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.069383 (E_RNA)
where:
Base-Base interactions energy: -372.133
where: short stacking energy: -154.033
Base-Backbone interact. energy: -0.155
local terms energy: -134.782033
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -15.372
tors. eta vs tors. theta energy: -44.233
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -474.990519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.990519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.359038 (E_RNA)
where:
Base-Base interactions energy: -339.050
where: short stacking energy: -137.663
Base-Backbone interact. energy: -1.291
local terms energy: -137.017530
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -37.442
Dist. restrs. and SS energy: 2.369 (S_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: 413
Temperature: 1.157143
Total energy: -428.565118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.565118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.762848 (E_RNA)
where:
Base-Base interactions energy: -318.146
where: short stacking energy: -118.976
Base-Backbone interact. energy: -0.409
local terms energy: -112.208142
where:
bonds (distance) C4'-P energy: -19.357
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -24.402
flat angles P-C4'-P energy: -17.940
tors. eta vs tors. theta energy: -26.056
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -363.145481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.145481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.042660 (E_RNA)
where:
Base-Base interactions energy: -257.478
where: short stacking energy: -102.341
Base-Backbone interact. energy: -0.214
local terms energy: -111.351268
where:
bonds (distance) C4'-P energy: -17.197
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -22.781
Dist. restrs. and SS energy: 5.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -355.141858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.141858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.604223 (E_RNA)
where:
Base-Base interactions energy: -258.561
where: short stacking energy: -99.180
Base-Backbone interact. energy: -0.467
local terms energy: -102.577191
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -25.695
Dist. restrs. and SS energy: 6.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -317.270019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.270019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.120021 (E_RNA)
where:
Base-Base interactions energy: -220.320
where: short stacking energy: -89.008
Base-Backbone interact. energy: -0.333
local terms energy: -101.467761
where:
bonds (distance) C4'-P energy: -22.710
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -20.550
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -15.508
Dist. restrs. and SS energy: 4.850 (S_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: 414
Temperature: 0.900000
Total energy: -501.733475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.530500 (E_RNA)
where:
Base-Base interactions energy: -359.196
where: short stacking energy: -147.933
Base-Backbone interact. energy: -1.002
local terms energy: -142.332552
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -13.327
tors. eta vs tors. theta energy: -42.806
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -484.697273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.697273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.196334 (E_RNA)
where:
Base-Base interactions energy: -353.103
where: short stacking energy: -140.588
Base-Backbone interact. energy: -0.214
local terms energy: -136.556998
where:
bonds (distance) C4'-P energy: -27.007
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -40.699
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.678 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -506.945502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.945502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.125959 (E_RNA)
where:
Base-Base interactions energy: -366.065
where: short stacking energy: -149.801
Base-Backbone interact. energy: 0.320
local terms energy: -142.380212
where:
bonds (distance) C4'-P energy: -22.700
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -40.805
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -456.894222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.894222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.792331 (E_RNA)
where:
Base-Base interactions energy: -322.265
where: short stacking energy: -136.421
Base-Backbone interact. energy: -1.052
local terms energy: -135.475960
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -24.946
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: -37.108
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -458.194478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.194478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.541451 (E_RNA)
where:
Base-Base interactions energy: -328.726
where: short stacking energy: -135.125
Base-Backbone interact. energy: -0.363
local terms energy: -129.452360
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -27.893
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -34.423
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -348.703659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.703659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.253060 (E_RNA)
where:
Base-Base interactions energy: -241.469
where: short stacking energy: -92.669
Base-Backbone interact. energy: -1.036
local terms energy: -110.747781
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -20.054
Dist. restrs. and SS energy: 4.549 (S_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: 414
Temperature: 1.285714
Total energy: -345.702608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.702608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.616036 (E_RNA)
where:
Base-Base interactions energy: -244.265
where: short stacking energy: -97.773
Base-Backbone interact. energy: -0.120
local terms energy: -108.230901
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -22.583
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -27.868
Dist. restrs. and SS energy: 6.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -311.968604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.968604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.243619 (E_RNA)
where:
Base-Base interactions energy: -223.421
where: short stacking energy: -96.406
Base-Backbone interact. energy: 2.191
local terms energy: -94.013399
where:
bonds (distance) C4'-P energy: -25.968
bonds (distance) P-C4' energy: -19.497
flat angles C4'-P-C4' energy: -21.350
flat angles P-C4'-P energy: -8.696
tors. eta vs tors. theta energy: -18.502
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -520.846893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.936894 (E_RNA)
where:
Base-Base interactions energy: -360.186
where: short stacking energy: -156.278
Base-Backbone interact. energy: -0.393
local terms energy: -160.357652
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -35.011
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -43.164
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -519.843594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.843594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.508909 (E_RNA)
where:
Base-Base interactions energy: -371.817
where: short stacking energy: -152.524
Base-Backbone interact. energy: -0.032
local terms energy: -150.659241
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -46.930
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -490.433927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.433927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.432265 (E_RNA)
where:
Base-Base interactions energy: -358.135
where: short stacking energy: -148.188
Base-Backbone interact. energy: -0.015
local terms energy: -134.072486
where:
bonds (distance) C4'-P energy: -23.716
bonds (distance) P-C4' energy: -24.089
flat angles C4'-P-C4' energy: -22.779
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -43.027
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -456.691630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.691630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.163761 (E_RNA)
where:
Base-Base interactions energy: -326.737
where: short stacking energy: -131.169
Base-Backbone interact. energy: -1.123
local terms energy: -129.303925
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -33.947
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -455.546939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.546939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.425722 (E_RNA)
where:
Base-Base interactions energy: -325.461
where: short stacking energy: -134.284
Base-Backbone interact. energy: -0.190
local terms energy: -130.774821
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -24.181
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -37.357
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -359.566264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.566264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.622914 (E_RNA)
where:
Base-Base interactions energy: -262.245
where: short stacking energy: -103.813
Base-Backbone interact. energy: 2.015
local terms energy: -104.393324
where:
bonds (distance) C4'-P energy: -18.786
bonds (distance) P-C4' energy: -21.348
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -23.259
Dist. restrs. and SS energy: 5.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -348.209545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.209545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.159354 (E_RNA)
where:
Base-Base interactions energy: -238.776
where: short stacking energy: -95.954
Base-Backbone interact. energy: -1.735
local terms energy: -113.647478
where:
bonds (distance) C4'-P energy: -20.968
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -22.030
flat angles P-C4'-P energy: -15.645
tors. eta vs tors. theta energy: -25.931
Dist. restrs. and SS energy: 5.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -344.521962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.521962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.112054 (E_RNA)
where:
Base-Base interactions energy: -238.594
where: short stacking energy: -88.848
Base-Backbone interact. energy: 1.332
local terms energy: -111.850160
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -16.296
tors. eta vs tors. theta energy: -20.910
Dist. restrs. and SS energy: 4.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -525.738550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.738550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.195037 (E_RNA)
where:
Base-Base interactions energy: -360.820
where: short stacking energy: -153.268
Base-Backbone interact. energy: -0.099
local terms energy: -166.276369
where:
bonds (distance) C4'-P energy: -33.528
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -44.085
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -500.475415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.475415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.756605 (E_RNA)
where:
Base-Base interactions energy: -354.608
where: short stacking energy: -150.564
Base-Backbone interact. energy: -1.016
local terms energy: -145.132147
where:
bonds (distance) C4'-P energy: -24.121
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -38.431
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -494.060104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.060104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.399340 (E_RNA)
where:
Base-Base interactions energy: -356.016
where: short stacking energy: -142.623
Base-Backbone interact. energy: 0.466
local terms energy: -138.922432
where:
bonds (distance) C4'-P energy: -21.998
bonds (distance) P-C4' energy: -33.860
flat angles C4'-P-C4' energy: -21.716
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -45.294
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -449.083934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.083934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.550308 (E_RNA)
where:
Base-Base interactions energy: -310.502
where: short stacking energy: -129.790
Base-Backbone interact. energy: -0.312
local terms energy: -138.736717
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -34.679
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -453.873801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.873801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.732900 (E_RNA)
where:
Base-Base interactions energy: -318.723
where: short stacking energy: -134.552
Base-Backbone interact. energy: 0.868
local terms energy: -137.877724
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -23.878
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -37.362
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -362.367504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.367504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.503403 (E_RNA)
where:
Base-Base interactions energy: -254.919
where: short stacking energy: -102.622
Base-Backbone interact. energy: -0.720
local terms energy: -113.864312
where:
bonds (distance) C4'-P energy: -21.436
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -23.462
Dist. restrs. and SS energy: 7.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -359.535503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.535503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.045653 (E_RNA)
where:
Base-Base interactions energy: -248.023
where: short stacking energy: -100.723
Base-Backbone interact. energy: -1.902
local terms energy: -119.121350
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -23.443
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -21.262
Dist. restrs. and SS energy: 9.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -352.940117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.940117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.032847 (E_RNA)
where:
Base-Base interactions energy: -256.448
where: short stacking energy: -96.590
Base-Backbone interact. energy: -0.052
local terms energy: -98.533673
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -22.363
flat angles P-C4'-P energy: -13.679
tors. eta vs tors. theta energy: -19.387
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -524.067608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.067608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.486123 (E_RNA)
where:
Base-Base interactions energy: -376.661
where: short stacking energy: -153.202
Base-Backbone interact. energy: -0.004
local terms energy: -148.820717
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -41.992
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -502.340901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.340901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.579647 (E_RNA)
where:
Base-Base interactions energy: -372.441
where: short stacking energy: -159.590
Base-Backbone interact. energy: 1.357
local terms energy: -132.747286
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -23.991
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -45.064
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -485.591736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.591736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.710637 (E_RNA)
where:
Base-Base interactions energy: -352.516
where: short stacking energy: -143.209
Base-Backbone interact. energy: -0.646
local terms energy: -132.548832
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -26.767
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -37.300
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -477.218292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.218292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.485498 (E_RNA)
where:
Base-Base interactions energy: -334.175
where: short stacking energy: -137.151
Base-Backbone interact. energy: -0.905
local terms energy: -143.405688
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -29.326
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -40.634
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -452.310037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.310037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.427251 (E_RNA)
where:
Base-Base interactions energy: -324.911
where: short stacking energy: -127.358
Base-Backbone interact. energy: -1.072
local terms energy: -126.444238
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -23.662
flat angles C4'-P-C4' energy: -25.161
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -35.470
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -363.557620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.557620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.220606 (E_RNA)
where:
Base-Base interactions energy: -251.917
where: short stacking energy: -101.871
Base-Backbone interact. energy: -1.382
local terms energy: -114.922169
where:
bonds (distance) C4'-P energy: -21.435
bonds (distance) P-C4' energy: -30.507
flat angles C4'-P-C4' energy: -23.453
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -20.986
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -338.816723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.875930 (E_RNA)
where:
Base-Base interactions energy: -228.876
where: short stacking energy: -81.583
Base-Backbone interact. energy: -0.608
local terms energy: -113.391777
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -23.481
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -17.027
Dist. restrs. and SS energy: 4.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -359.195152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.195152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.757563 (E_RNA)
where:
Base-Base interactions energy: -250.438
where: short stacking energy: -95.672
Base-Backbone interact. energy: -2.048
local terms energy: -110.271775
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -18.906
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -540.897022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.897022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.205110 (E_RNA)
where:
Base-Base interactions energy: -381.901
where: short stacking energy: -158.987
Base-Backbone interact. energy: -0.025
local terms energy: -160.279123
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -31.630
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -46.469
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -518.174797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.174797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.288511 (E_RNA)
where:
Base-Base interactions energy: -366.593
where: short stacking energy: -157.513
Base-Backbone interact. energy: -0.014
local terms energy: -152.970880
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -44.323
Dist. restrs. and SS energy: 1.114 (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: 3
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -471.066607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.066607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.636340 (E_RNA)
where:
Base-Base interactions energy: -334.214
where: short stacking energy: -138.493
Base-Backbone interact. energy: -0.377
local terms energy: -138.045006
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -38.163
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -472.811513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.811513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.421052 (E_RNA)
where:
Base-Base interactions energy: -335.651
where: short stacking energy: -140.331
Base-Backbone interact. energy: -0.863
local terms energy: -136.907504
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -38.898
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -445.811896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.811896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.096245 (E_RNA)
where:
Base-Base interactions energy: -325.599
where: short stacking energy: -129.326
Base-Backbone interact. energy: -0.722
local terms energy: -119.774585
where:
bonds (distance) C4'-P energy: -19.056
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -30.279
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -359.086937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.086937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.052925 (E_RNA)
where:
Base-Base interactions energy: -246.440
where: short stacking energy: -102.312
Base-Backbone interact. energy: -0.543
local terms energy: -116.069774
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -25.710
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -355.085002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.085002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.198963 (E_RNA)
where:
Base-Base interactions energy: -253.735
where: short stacking energy: -89.920
Base-Backbone interact. energy: -0.797
local terms energy: -104.667508
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -21.866
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -20.235
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -332.914977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.914977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.362129 (E_RNA)
where:
Base-Base interactions energy: -238.598
where: short stacking energy: -103.964
Base-Backbone interact. energy: 0.022
local terms energy: -96.786004
where:
bonds (distance) C4'-P energy: -19.647
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -22.334
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -17.094
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -543.451104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.451104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.713967 (E_RNA)
where:
Base-Base interactions energy: -387.689
where: short stacking energy: -159.358
Base-Backbone interact. energy: -0.005
local terms energy: -157.019997
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -46.323
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -514.547885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.547885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.455963 (E_RNA)
where:
Base-Base interactions energy: -365.996
where: short stacking energy: -154.780
Base-Backbone interact. energy: -0.771
local terms energy: -148.688781
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -31.557
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -12.724
tors. eta vs tors. theta energy: -43.407
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -482.252708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.252708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.391281 (E_RNA)
where:
Base-Base interactions energy: -346.497
where: short stacking energy: -143.910
Base-Backbone interact. energy: -0.132
local terms energy: -136.762130
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -11.575
tors. eta vs tors. theta energy: -38.779
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -471.942163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.942163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.227277 (E_RNA)
where:
Base-Base interactions energy: -340.222
where: short stacking energy: -136.710
Base-Backbone interact. energy: -0.516
local terms energy: -131.488554
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -24.770
flat angles C4'-P-C4' energy: -27.056
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -34.006
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -443.275686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.275686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.580847 (E_RNA)
where:
Base-Base interactions energy: -327.731
where: short stacking energy: -128.815
Base-Backbone interact. energy: -0.581
local terms energy: -115.269250
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -24.645
flat angles P-C4'-P energy: -8.027
tors. eta vs tors. theta energy: -36.777
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -387.259957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.259957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.312676 (E_RNA)
where:
Base-Base interactions energy: -264.379
where: short stacking energy: -114.317
Base-Backbone interact. energy: -0.412
local terms energy: -126.521316
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -28.872
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -344.812451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.051560 (E_RNA)
where:
Base-Base interactions energy: -242.866
where: short stacking energy: -96.734
Base-Backbone interact. energy: -0.687
local terms energy: -103.498327
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -18.673
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -373.433327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.433327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.313762 (E_RNA)
where:
Base-Base interactions energy: -275.724
where: short stacking energy: -108.864
Base-Backbone interact. energy: -0.031
local terms energy: -101.558490
where:
bonds (distance) C4'-P energy: -22.578
bonds (distance) P-C4' energy: -21.663
flat angles C4'-P-C4' energy: -24.892
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -21.418
Dist. restrs. and SS energy: 3.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -533.422772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.422772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.849207 (E_RNA)
where:
Base-Base interactions energy: -381.489
where: short stacking energy: -160.550
Base-Backbone interact. energy: -0.051
local terms energy: -153.309290
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -45.271
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -503.601586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.601586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.264660 (E_RNA)
where:
Base-Base interactions energy: -363.779
where: short stacking energy: -144.841
Base-Backbone interact. energy: -0.261
local terms energy: -140.716417
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -42.254
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -474.889053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.889053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.845280 (E_RNA)
where:
Base-Base interactions energy: -344.399
where: short stacking energy: -145.043
Base-Backbone interact. energy: -0.300
local terms energy: -132.145769
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -26.164
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -36.614
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -458.459893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.748083 (E_RNA)
where:
Base-Base interactions energy: -328.241
where: short stacking energy: -132.639
Base-Backbone interact. energy: -0.156
local terms energy: -130.351497
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -36.227
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -396.329381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.329381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.908458 (E_RNA)
where:
Base-Base interactions energy: -263.286
where: short stacking energy: -101.803
Base-Backbone interact. energy: -0.103
local terms energy: -136.519597
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -24.791
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -27.499
Dist. restrs. and SS energy: 3.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -437.724377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.724377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.150732 (E_RNA)
where:
Base-Base interactions energy: -312.975
where: short stacking energy: -127.633
Base-Backbone interact. energy: -0.174
local terms energy: -125.001356
where:
bonds (distance) C4'-P energy: -21.166
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -35.342
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -349.747555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.747555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.636422 (E_RNA)
where:
Base-Base interactions energy: -242.744
where: short stacking energy: -97.491
Base-Backbone interact. energy: 0.213
local terms energy: -113.104948
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -24.986
flat angles P-C4'-P energy: -13.769
tors. eta vs tors. theta energy: -19.693
Dist. restrs. and SS energy: 5.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -327.887438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.887438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.301855 (E_RNA)
where:
Base-Base interactions energy: -233.772
where: short stacking energy: -95.856
Base-Backbone interact. energy: -1.108
local terms energy: -97.421359
where:
bonds (distance) C4'-P energy: -14.547
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -17.888
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -20.200
Dist. restrs. and SS energy: 4.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -531.704292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.825542 (E_RNA)
where:
Base-Base interactions energy: -378.385
where: short stacking energy: -157.932
Base-Backbone interact. energy: -0.011
local terms energy: -154.429702
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -30.825
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -45.120
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -503.202646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.202646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.198921 (E_RNA)
where:
Base-Base interactions energy: -353.629
where: short stacking energy: -147.452
Base-Backbone interact. energy: -0.638
local terms energy: -149.932318
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -26.554
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -43.550
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -482.781284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.781284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.310931 (E_RNA)
where:
Base-Base interactions energy: -333.823
where: short stacking energy: -145.424
Base-Backbone interact. energy: -1.423
local terms energy: -148.064582
where:
bonds (distance) C4'-P energy: -32.195
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -33.931
flat angles P-C4'-P energy: -10.781
tors. eta vs tors. theta energy: -41.772
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -479.194998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.194998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.506565 (E_RNA)
where:
Base-Base interactions energy: -339.532
where: short stacking energy: -131.120
Base-Backbone interact. energy: -0.635
local terms energy: -139.339476
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -29.420
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -33.352
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -407.522830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.522830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.932164 (E_RNA)
where:
Base-Base interactions energy: -277.524
where: short stacking energy: -113.999
Base-Backbone interact. energy: -0.363
local terms energy: -132.044813
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -32.099
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -26.033
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -436.895739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.895739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.989300 (E_RNA)
where:
Base-Base interactions energy: -314.736
where: short stacking energy: -125.845
Base-Backbone interact. energy: 2.292
local terms energy: -124.546027
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -30.113
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -365.415810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.415810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.873088 (E_RNA)
where:
Base-Base interactions energy: -261.271
where: short stacking energy: -110.146
Base-Backbone interact. energy: 0.605
local terms energy: -108.207014
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -14.756
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -23.875
Dist. restrs. and SS energy: 3.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -299.082160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.082160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.365745 (E_RNA)
where:
Base-Base interactions energy: -204.460
where: short stacking energy: -75.123
Base-Backbone interact. energy: -0.691
local terms energy: -101.214310
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -21.044
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -14.135
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -512.074632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.074632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.142297 (E_RNA)
where:
Base-Base interactions energy: -362.346
where: short stacking energy: -147.380
Base-Backbone interact. energy: -0.334
local terms energy: -150.461782
where:
bonds (distance) C4'-P energy: -31.131
bonds (distance) P-C4' energy: -22.800
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -42.686
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -523.678665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.678665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.529608 (E_RNA)
where:
Base-Base interactions energy: -379.268
where: short stacking energy: -157.029
Base-Backbone interact. energy: -0.010
local terms energy: -146.252085
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -44.718
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -478.911043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.911043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.528926 (E_RNA)
where:
Base-Base interactions energy: -330.817
where: short stacking energy: -134.065
Base-Backbone interact. energy: -0.421
local terms energy: -148.291650
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -34.632
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -35.057
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -477.194166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.194166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.313920 (E_RNA)
where:
Base-Base interactions energy: -338.269
where: short stacking energy: -141.333
Base-Backbone interact. energy: 0.196
local terms energy: -140.240713
where:
bonds (distance) C4'-P energy: -23.376
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -38.039
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -462.829398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.829398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.247947 (E_RNA)
where:
Base-Base interactions energy: -327.932
where: short stacking energy: -142.909
Base-Backbone interact. energy: -0.161
local terms energy: -135.155854
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -39.791
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -381.645801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.645801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.635636 (E_RNA)
where:
Base-Base interactions energy: -266.307
where: short stacking energy: -110.755
Base-Backbone interact. energy: 3.024
local terms energy: -120.352766
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -26.581
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -25.900
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -355.082606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.082606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.972030 (E_RNA)
where:
Base-Base interactions energy: -256.443
where: short stacking energy: -91.084
Base-Backbone interact. energy: -0.834
local terms energy: -102.694813
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -24.593
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -12.822
Dist. restrs. and SS energy: 4.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -317.116870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.896818 (E_RNA)
where:
Base-Base interactions energy: -218.078
where: short stacking energy: -76.275
Base-Backbone interact. energy: 0.007
local terms energy: -109.826195
where:
bonds (distance) C4'-P energy: -22.512
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -15.870
Dist. restrs. and SS energy: 10.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -509.772299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.772299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.213784 (E_RNA)
where:
Base-Base interactions energy: -353.291
where: short stacking energy: -143.659
Base-Backbone interact. energy: -0.339
local terms energy: -156.583434
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -41.627
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -524.041681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.041681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.067654 (E_RNA)
where:
Base-Base interactions energy: -375.336
where: short stacking energy: -165.789
Base-Backbone interact. energy: -0.005
local terms energy: -150.726502
where:
bonds (distance) C4'-P energy: -22.255
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -13.719
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -491.680467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.680467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.003211 (E_RNA)
where:
Base-Base interactions energy: -342.602
where: short stacking energy: -139.157
Base-Backbone interact. energy: -0.676
local terms energy: -148.725850
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -37.315
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -468.503833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.503833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.668314 (E_RNA)
where:
Base-Base interactions energy: -327.613
where: short stacking energy: -140.747
Base-Backbone interact. energy: -0.133
local terms energy: -140.922598
where:
bonds (distance) C4'-P energy: -19.961
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -40.706
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -453.052537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.052537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.178178 (E_RNA)
where:
Base-Base interactions energy: -321.763
where: short stacking energy: -132.007
Base-Backbone interact. energy: 0.827
local terms energy: -132.241538
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -24.622
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -39.093
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -362.056132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.982258 (E_RNA)
where:
Base-Base interactions energy: -251.674
where: short stacking energy: -109.247
Base-Backbone interact. energy: 1.298
local terms energy: -114.606430
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -27.017
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -20.096
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -346.963321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.963321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.537467 (E_RNA)
where:
Base-Base interactions energy: -247.466
where: short stacking energy: -86.938
Base-Backbone interact. energy: 0.704
local terms energy: -102.775546
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -24.264
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -14.563
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -315.592999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.592999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.679231 (E_RNA)
where:
Base-Base interactions energy: -211.476
where: short stacking energy: -83.514
Base-Backbone interact. energy: -0.353
local terms energy: -107.850609
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -17.661
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -17.887
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -541.853677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.853677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.366442 (E_RNA)
where:
Base-Base interactions energy: -379.203
where: short stacking energy: -161.320
Base-Backbone interact. energy: -0.407
local terms energy: -163.756590
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -35.392
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -46.227
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -511.484335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.484335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.614941 (E_RNA)
where:
Base-Base interactions energy: -369.752
where: short stacking energy: -153.706
Base-Backbone interact. energy: -0.497
local terms energy: -141.366095
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -467.034909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.034909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.235003 (E_RNA)
where:
Base-Base interactions energy: -338.134
where: short stacking energy: -145.959
Base-Backbone interact. energy: -0.863
local terms energy: -128.238166
where:
bonds (distance) C4'-P energy: -20.296
bonds (distance) P-C4' energy: -20.434
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -41.226
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -460.601917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.601917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.064305 (E_RNA)
where:
Base-Base interactions energy: -327.195
where: short stacking energy: -128.632
Base-Backbone interact. energy: -1.236
local terms energy: -132.632502
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -31.598
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -444.362080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.362080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.893666 (E_RNA)
where:
Base-Base interactions energy: -323.718
where: short stacking energy: -127.102
Base-Backbone interact. energy: -0.195
local terms energy: -121.980140
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -29.082
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -362.024589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.024589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.703655 (E_RNA)
where:
Base-Base interactions energy: -248.068
where: short stacking energy: -98.459
Base-Backbone interact. energy: -0.005
local terms energy: -117.630903
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -26.254
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -366.979188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.979188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.521876 (E_RNA)
where:
Base-Base interactions energy: -263.234
where: short stacking energy: -114.583
Base-Backbone interact. energy: -0.360
local terms energy: -106.928631
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -26.938
flat angles P-C4'-P energy: -16.106
tors. eta vs tors. theta energy: -22.653
Dist. restrs. and SS energy: 3.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -335.466431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.466431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.667820 (E_RNA)
where:
Base-Base interactions energy: -244.603
where: short stacking energy: -91.650
Base-Backbone interact. energy: -0.513
local terms energy: -94.551966
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -19.641
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -15.914
Dist. restrs. and SS energy: 4.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -537.735465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.735465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.845459 (E_RNA)
where:
Base-Base interactions energy: -381.637
where: short stacking energy: -169.597
Base-Backbone interact. energy: -0.005
local terms energy: -157.203264
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -48.035
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -476.963511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.963511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.029400 (E_RNA)
where:
Base-Base interactions energy: -333.494
where: short stacking energy: -137.429
Base-Backbone interact. energy: 2.419
local terms energy: -145.954254
where:
bonds (distance) C4'-P energy: -29.123
bonds (distance) P-C4' energy: -28.721
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -39.518
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -496.267281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.267281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.902867 (E_RNA)
where:
Base-Base interactions energy: -344.198
where: short stacking energy: -147.868
Base-Backbone interact. energy: 1.001
local terms energy: -153.705415
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -44.256
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -460.391413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.391413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.787249 (E_RNA)
where:
Base-Base interactions energy: -324.384
where: short stacking energy: -130.508
Base-Backbone interact. energy: 1.141
local terms energy: -137.543955
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -33.246
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -32.321
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -456.423004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.423004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.169303 (E_RNA)
where:
Base-Base interactions energy: -330.293
where: short stacking energy: -141.079
Base-Backbone interact. energy: 2.533
local terms energy: -130.409122
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -34.472
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -358.918476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.918476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.042865 (E_RNA)
where:
Base-Base interactions energy: -245.487
where: short stacking energy: -106.619
Base-Backbone interact. energy: 3.972
local terms energy: -123.528095
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -30.813
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -26.628
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -350.298862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.298862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.757607 (E_RNA)
where:
Base-Base interactions energy: -265.166
where: short stacking energy: -99.313
Base-Backbone interact. energy: 0.331
local terms energy: -88.922584
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -20.770
flat angles C4'-P-C4' energy: -18.322
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -17.943
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -316.055475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.538021 (E_RNA)
where:
Base-Base interactions energy: -216.946
where: short stacking energy: -77.951
Base-Backbone interact. energy: -0.560
local terms energy: -101.031637
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -23.838
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -12.083
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -544.427508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.427508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.916774 (E_RNA)
where:
Base-Base interactions energy: -383.026
where: short stacking energy: -162.135
Base-Backbone interact. energy: 0.273
local terms energy: -163.164163
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -45.319
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -481.168628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.168628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.304685 (E_RNA)
where:
Base-Base interactions energy: -335.063
where: short stacking energy: -138.979
Base-Backbone interact. energy: -1.286
local terms energy: -144.955644
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -38.469
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -503.951695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.951695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.645794 (E_RNA)
where:
Base-Base interactions energy: -357.959
where: short stacking energy: -146.287
Base-Backbone interact. energy: -0.259
local terms energy: -146.427074
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -46.777
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -454.253844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.253844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.656799 (E_RNA)
where:
Base-Base interactions energy: -324.847
where: short stacking energy: -117.860
Base-Backbone interact. energy: -0.651
local terms energy: -129.158774
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -17.654
tors. eta vs tors. theta energy: -28.794
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -444.833910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.833910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.060900 (E_RNA)
where:
Base-Base interactions energy: -305.244
where: short stacking energy: -125.496
Base-Backbone interact. energy: 3.132
local terms energy: -143.948402
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -30.774
flat angles C4'-P-C4' energy: -33.561
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -32.159
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -376.634167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.634167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.070516 (E_RNA)
where:
Base-Base interactions energy: -260.557
where: short stacking energy: -103.838
Base-Backbone interact. energy: -1.677
local terms energy: -119.836846
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -26.347
flat angles P-C4'-P energy: -14.356
tors. eta vs tors. theta energy: -18.126
Dist. restrs. and SS energy: 5.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -340.707290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.707290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.105479 (E_RNA)
where:
Base-Base interactions energy: -249.295
where: short stacking energy: -100.667
Base-Backbone interact. energy: 0.896
local terms energy: -98.707200
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -18.698
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -315.078274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.078274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.982586 (E_RNA)
where:
Base-Base interactions energy: -227.967
where: short stacking energy: -91.051
Base-Backbone interact. energy: -1.240
local terms energy: -90.775288
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -23.485
flat angles P-C4'-P energy: -6.938
tors. eta vs tors. theta energy: -15.358
Dist. restrs. and SS energy: 4.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -545.446737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.446737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.146540 (E_RNA)
where:
Base-Base interactions energy: -385.567
where: short stacking energy: -156.899
Base-Backbone interact. energy: -0.188
local terms energy: -161.391867
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -33.957
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -49.515
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -511.247822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.247822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.517757 (E_RNA)
where:
Base-Base interactions energy: -368.316
where: short stacking energy: -160.841
Base-Backbone interact. energy: 0.636
local terms energy: -143.837590
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -18.598
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -473.960084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.250224 (E_RNA)
where:
Base-Base interactions energy: -328.985
where: short stacking energy: -132.296
Base-Backbone interact. energy: -0.543
local terms energy: -144.722113
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -41.058
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -459.207245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.207245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.418945 (E_RNA)
where:
Base-Base interactions energy: -325.970
where: short stacking energy: -119.498
Base-Backbone interact. energy: -0.588
local terms energy: -132.860734
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -28.793
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -463.685183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.685183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.778238 (E_RNA)
where:
Base-Base interactions energy: -338.042
where: short stacking energy: -129.126
Base-Backbone interact. energy: 0.629
local terms energy: -127.364891
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -33.963
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -353.375956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.212257 (E_RNA)
where:
Base-Base interactions energy: -251.879
where: short stacking energy: -89.296
Base-Backbone interact. energy: 0.524
local terms energy: -109.857485
where:
bonds (distance) C4'-P energy: -26.822
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -13.642
Dist. restrs. and SS energy: 7.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -344.831616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.831616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.897107 (E_RNA)
where:
Base-Base interactions energy: -237.127
where: short stacking energy: -88.591
Base-Backbone interact. energy: 1.358
local terms energy: -114.127199
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -24.018
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -16.740
Dist. restrs. and SS energy: 5.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -295.010568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.010568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.674732 (E_RNA)
where:
Base-Base interactions energy: -205.134
where: short stacking energy: -82.434
Base-Backbone interact. energy: -0.553
local terms energy: -100.987995
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -22.436
flat angles P-C4'-P energy: -16.377
tors. eta vs tors. theta energy: -15.221
Dist. restrs. and SS energy: 11.664 (S_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: 428
Temperature: 0.900000
Total energy: -539.279164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.279164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.077919 (E_RNA)
where:
Base-Base interactions energy: -375.381
where: short stacking energy: -163.413
Base-Backbone interact. energy: -0.785
local terms energy: -164.911761
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -49.761
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -507.751117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.751117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.328856 (E_RNA)
where:
Base-Base interactions energy: -358.957
where: short stacking energy: -146.735
Base-Backbone interact. energy: -0.666
local terms energy: -149.643807
where:
bonds (distance) C4'-P energy: -24.879
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -48.152
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -468.997404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.997404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.070863 (E_RNA)
where:
Base-Base interactions energy: -324.029
where: short stacking energy: -134.163
Base-Backbone interact. energy: -0.472
local terms energy: -144.569567
where:
bonds (distance) C4'-P energy: -31.279
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -28.897
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -37.831
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -475.322850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.717430 (E_RNA)
where:
Base-Base interactions energy: -351.381
where: short stacking energy: -138.133
Base-Backbone interact. energy: -0.464
local terms energy: -123.872742
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -35.547
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -458.739510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.898976 (E_RNA)
where:
Base-Base interactions energy: -324.983
where: short stacking energy: -132.069
Base-Backbone interact. energy: -1.227
local terms energy: -133.688964
where:
bonds (distance) C4'-P energy: -25.297
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -32.361
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -327.909962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.909962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.414650 (E_RNA)
where:
Base-Base interactions energy: -235.663
where: short stacking energy: -86.869
Base-Backbone interact. energy: -0.333
local terms energy: -97.419558
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -22.297
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -13.495
Dist. restrs. and SS energy: 5.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -336.525618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.525618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.498643 (E_RNA)
where:
Base-Base interactions energy: -235.701
where: short stacking energy: -91.738
Base-Backbone interact. energy: 0.022
local terms energy: -110.819589
where:
bonds (distance) C4'-P energy: -18.765
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -18.571
tors. eta vs tors. theta energy: -24.189
Dist. restrs. and SS energy: 9.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -332.539893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.539893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.416461 (E_RNA)
where:
Base-Base interactions energy: -252.118
where: short stacking energy: -97.948
Base-Backbone interact. energy: 4.795
local terms energy: -96.093347
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -22.488
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -13.238
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 10.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -545.355747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.355747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.845458 (E_RNA)
where:
Base-Base interactions energy: -381.009
where: short stacking energy: -164.140
Base-Backbone interact. energy: -0.071
local terms energy: -165.764989
where:
bonds (distance) C4'-P energy: -33.535
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 1.490 (S_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: 429
Temperature: 0.964286
Total energy: -506.326229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.326229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.745256 (E_RNA)
where:
Base-Base interactions energy: -352.571
where: short stacking energy: -135.443
Base-Backbone interact. energy: -0.012
local terms energy: -154.223150
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -44.614
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -466.283103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.283103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.351435 (E_RNA)
where:
Base-Base interactions energy: -324.889
where: short stacking energy: -135.531
Base-Backbone interact. energy: -0.561
local terms energy: -140.901518
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -32.865
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -36.563
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -477.269036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.269036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.650289 (E_RNA)
where:
Base-Base interactions energy: -334.342
where: short stacking energy: -137.508
Base-Backbone interact. energy: -1.286
local terms energy: -142.021973
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -35.815
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -454.886841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.333634 (E_RNA)
where:
Base-Base interactions energy: -328.832
where: short stacking energy: -130.290
Base-Backbone interact. energy: -0.258
local terms energy: -127.243549
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -23.997
flat angles C4'-P-C4' energy: -25.980
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -35.906
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -357.224851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.224851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.705258 (E_RNA)
where:
Base-Base interactions energy: -249.498
where: short stacking energy: -97.971
Base-Backbone interact. energy: -0.089
local terms energy: -114.118178
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -24.536
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -17.067
Dist. restrs. and SS energy: 6.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -339.399075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.399075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.374387 (E_RNA)
where:
Base-Base interactions energy: -244.303
where: short stacking energy: -82.495
Base-Backbone interact. energy: 2.875
local terms energy: -102.946387
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -26.489
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -17.268
Dist. restrs. and SS energy: 4.975 (S_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: 1.350000
Total energy: -344.456452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.456452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.344857 (E_RNA)
where:
Base-Base interactions energy: -236.540
where: short stacking energy: -83.418
Base-Backbone interact. energy: -0.641
local terms energy: -115.163931
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -15.098
Dist. restrs. and SS energy: 7.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -544.193438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.193438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.806927 (E_RNA)
where:
Base-Base interactions energy: -382.015
where: short stacking energy: -163.139
Base-Backbone interact. energy: -0.326
local terms energy: -163.465904
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -35.764
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -48.289
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -510.454449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.454449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.624802 (E_RNA)
where:
Base-Base interactions energy: -358.695
where: short stacking energy: -147.056
Base-Backbone interact. energy: 0.822
local terms energy: -152.751539
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -45.031
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -479.547578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.547578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.678039 (E_RNA)
where:
Base-Base interactions energy: -338.021
where: short stacking energy: -138.726
Base-Backbone interact. energy: -0.858
local terms energy: -140.798379
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -32.477
flat angles C4'-P-C4' energy: -20.184
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -35.349
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -471.718746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.718746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.841478 (E_RNA)
where:
Base-Base interactions energy: -339.188
where: short stacking energy: -155.427
Base-Backbone interact. energy: 1.042
local terms energy: -134.695333
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -40.005
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -468.697163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.697163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.462868 (E_RNA)
where:
Base-Base interactions energy: -339.433
where: short stacking energy: -134.781
Base-Backbone interact. energy: 5.974
local terms energy: -137.004082
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -33.937
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -344.629387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.629387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.381618 (E_RNA)
where:
Base-Base interactions energy: -236.059
where: short stacking energy: -97.303
Base-Backbone interact. energy: -0.078
local terms energy: -113.244577
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -26.119
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -18.312
Dist. restrs. and SS energy: 4.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -364.444258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.444258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.589465 (E_RNA)
where:
Base-Base interactions energy: -267.824
where: short stacking energy: -95.979
Base-Backbone interact. energy: 0.578
local terms energy: -102.342682
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -25.819
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -17.922
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -333.978527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.978527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.802967 (E_RNA)
where:
Base-Base interactions energy: -239.060
where: short stacking energy: -96.068
Base-Backbone interact. energy: -0.390
local terms energy: -99.353587
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -25.196
flat angles C4'-P-C4' energy: -24.322
flat angles P-C4'-P energy: -15.461
tors. eta vs tors. theta energy: -17.419
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -548.620614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.620614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.731540 (E_RNA)
where:
Base-Base interactions energy: -383.808
where: short stacking energy: -157.115
Base-Backbone interact. energy: -0.149
local terms energy: -165.773959
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -511.171854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.171854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.195204 (E_RNA)
where:
Base-Base interactions energy: -352.879
where: short stacking energy: -151.498
Base-Backbone interact. energy: -0.041
local terms energy: -159.485682
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -49.846
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -485.293256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.293256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.879514 (E_RNA)
where:
Base-Base interactions energy: -340.879
where: short stacking energy: -132.136
Base-Backbone interact. energy: -0.556
local terms energy: -144.444001
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -35.691
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -488.769961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.769961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.076238 (E_RNA)
where:
Base-Base interactions energy: -355.935
where: short stacking energy: -145.299
Base-Backbone interact. energy: -0.722
local terms energy: -133.418726
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -25.886
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -21.056
tors. eta vs tors. theta energy: -31.735
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -465.523697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.523697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.976917 (E_RNA)
where:
Base-Base interactions energy: -324.645
where: short stacking energy: -137.314
Base-Backbone interact. energy: -0.279
local terms energy: -141.381368
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -34.836
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -8.200
tors. eta vs tors. theta energy: -37.616
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -359.678398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.073608 (E_RNA)
where:
Base-Base interactions energy: -259.000
where: short stacking energy: -101.607
Base-Backbone interact. energy: -0.619
local terms energy: -110.455230
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -17.786
Dist. restrs. and SS energy: 10.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -347.315989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.315989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.649354 (E_RNA)
where:
Base-Base interactions energy: -245.424
where: short stacking energy: -105.604
Base-Backbone interact. energy: -0.808
local terms energy: -108.417805
where:
bonds (distance) C4'-P energy: -20.525
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -25.539
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -20.473
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -343.723218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.723218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.970120 (E_RNA)
where:
Base-Base interactions energy: -236.198
where: short stacking energy: -92.127
Base-Backbone interact. energy: -0.393
local terms energy: -111.379482
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -27.957
flat angles C4'-P-C4' energy: -24.830
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -12.987
Dist. restrs. and SS energy: 4.247 (S_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: 432
Temperature: 0.900000
Total energy: -547.469996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.469996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.657141 (E_RNA)
where:
Base-Base interactions energy: -383.432
where: short stacking energy: -168.489
Base-Backbone interact. energy: -0.019
local terms energy: -165.205747
where:
bonds (distance) C4'-P energy: -28.665
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -35.069
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -513.863524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.863524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.142777 (E_RNA)
where:
Base-Base interactions energy: -366.956
where: short stacking energy: -155.710
Base-Backbone interact. energy: -0.005
local terms energy: -147.197496
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -45.455
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -491.461557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.461557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.235215 (E_RNA)
where:
Base-Base interactions energy: -341.154
where: short stacking energy: -137.770
Base-Backbone interact. energy: -0.705
local terms energy: -150.376046
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -25.427
tors. eta vs tors. theta energy: -33.106
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -459.987377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.987377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.215294 (E_RNA)
where:
Base-Base interactions energy: -329.974
where: short stacking energy: -126.542
Base-Backbone interact. energy: 1.269
local terms energy: -131.510591
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -9.936
tors. eta vs tors. theta energy: -34.767
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -463.027959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.027959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.414598 (E_RNA)
where:
Base-Base interactions energy: -339.413
where: short stacking energy: -139.850
Base-Backbone interact. energy: 1.963
local terms energy: -125.964545
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -10.843
flat angles C4'-P-C4' energy: -32.379
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -39.370
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -370.710713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.710713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.789476 (E_RNA)
where:
Base-Base interactions energy: -277.656
where: short stacking energy: -91.601
Base-Backbone interact. energy: -1.696
local terms energy: -94.438045
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -19.261
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -18.125
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -365.415770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.415770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.331636 (E_RNA)
where:
Base-Base interactions energy: -256.737
where: short stacking energy: -96.553
Base-Backbone interact. energy: -0.364
local terms energy: -110.230344
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -20.948
flat angles C4'-P-C4' energy: -22.151
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -23.323
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -339.084118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.084118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.261345 (E_RNA)
where:
Base-Base interactions energy: -235.784
where: short stacking energy: -91.241
Base-Backbone interact. energy: -0.450
local terms energy: -107.027368
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -16.282
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -25.336
Dist. restrs. and SS energy: 4.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -535.210441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.210441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.592966 (E_RNA)
where:
Base-Base interactions energy: -381.713
where: short stacking energy: -159.654
Base-Backbone interact. energy: -0.047
local terms energy: -154.833767
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -510.990382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.990382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.771608 (E_RNA)
where:
Base-Base interactions energy: -374.258
where: short stacking energy: -154.641
Base-Backbone interact. energy: 2.935
local terms energy: -141.448992
where:
bonds (distance) C4'-P energy: -19.163
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -36.173
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -515.546459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.546459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.303192 (E_RNA)
where:
Base-Base interactions energy: -360.802
where: short stacking energy: -151.873
Base-Backbone interact. energy: -0.129
local terms energy: -156.337870
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -33.802
flat angles C4'-P-C4' energy: -28.496
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -44.529
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -466.212501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.212501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.550932 (E_RNA)
where:
Base-Base interactions energy: -327.626
where: short stacking energy: -131.408
Base-Backbone interact. energy: -0.313
local terms energy: -138.611668
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -32.407
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -446.082456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.082456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.747624 (E_RNA)
where:
Base-Base interactions energy: -316.125
where: short stacking energy: -132.088
Base-Backbone interact. energy: -0.342
local terms energy: -130.280995
where:
bonds (distance) C4'-P energy: -20.702
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -32.978
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -32.435
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -398.615283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.615283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.469779 (E_RNA)
where:
Base-Base interactions energy: -281.888
where: short stacking energy: -97.442
Base-Backbone interact. energy: 3.579
local terms energy: -122.160813
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -20.439
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -348.194199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.194199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.524700 (E_RNA)
where:
Base-Base interactions energy: -244.814
where: short stacking energy: -91.708
Base-Backbone interact. energy: -0.476
local terms energy: -108.235195
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -21.971
Dist. restrs. and SS energy: 5.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -325.367745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.367745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.151518 (E_RNA)
where:
Base-Base interactions energy: -230.110
where: short stacking energy: -92.139
Base-Backbone interact. energy: -2.096
local terms energy: -103.945565
where:
bonds (distance) C4'-P energy: -19.585
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -13.024
tors. eta vs tors. theta energy: -25.673
Dist. restrs. and SS energy: 10.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -532.299509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.299509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.956171 (E_RNA)
where:
Base-Base interactions energy: -380.307
where: short stacking energy: -162.182
Base-Backbone interact. energy: 0.595
local terms energy: -154.244279
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -23.212
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -499.067014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.624541 (E_RNA)
where:
Base-Base interactions energy: -355.966
where: short stacking energy: -146.875
Base-Backbone interact. energy: -1.537
local terms energy: -144.121803
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -22.234
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -34.815
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -511.087995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.087995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.506260 (E_RNA)
where:
Base-Base interactions energy: -353.671
where: short stacking energy: -149.451
Base-Backbone interact. energy: -0.054
local terms energy: -158.617919
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -47.323
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -454.534147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.534147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.257509 (E_RNA)
where:
Base-Base interactions energy: -321.806
where: short stacking energy: -131.911
Base-Backbone interact. energy: -0.880
local terms energy: -132.571939
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -30.525
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -31.380
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -449.833788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.833788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.384214 (E_RNA)
where:
Base-Base interactions energy: -316.037
where: short stacking energy: -133.645
Base-Backbone interact. energy: -0.177
local terms energy: -134.171130
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -33.465
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -380.504251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.479541 (E_RNA)
where:
Base-Base interactions energy: -272.596
where: short stacking energy: -102.341
Base-Backbone interact. energy: -0.816
local terms energy: -108.067800
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -16.244
tors. eta vs tors. theta energy: -15.756
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -351.062040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.062040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.869390 (E_RNA)
where:
Base-Base interactions energy: -242.402
where: short stacking energy: -99.530
Base-Backbone interact. energy: 2.432
local terms energy: -115.899269
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -26.037
flat angles P-C4'-P energy: -9.766
tors. eta vs tors. theta energy: -31.369
Dist. restrs. and SS energy: 4.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -332.195511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.195511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.955330 (E_RNA)
where:
Base-Base interactions energy: -253.430
where: short stacking energy: -91.086
Base-Backbone interact. energy: 2.192
local terms energy: -82.717304
where:
bonds (distance) C4'-P energy: -8.564
bonds (distance) P-C4' energy: -27.148
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -3.151
tors. eta vs tors. theta energy: -16.686
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -532.709914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.709914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.764794 (E_RNA)
where:
Base-Base interactions energy: -377.659
where: short stacking energy: -160.854
Base-Backbone interact. energy: -0.240
local terms energy: -156.866105
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -48.956
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -529.998616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.998616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.721946 (E_RNA)
where:
Base-Base interactions energy: -373.645
where: short stacking energy: -155.433
Base-Backbone interact. energy: -0.718
local terms energy: -156.359031
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -496.651642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.651642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.882300 (E_RNA)
where:
Base-Base interactions energy: -357.575
where: short stacking energy: -146.363
Base-Backbone interact. energy: -0.829
local terms energy: -139.478873
where:
bonds (distance) C4'-P energy: -24.212
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -35.928
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -472.304092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.304092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.358941 (E_RNA)
where:
Base-Base interactions energy: -332.194
where: short stacking energy: -131.809
Base-Backbone interact. energy: -0.226
local terms energy: -139.938603
where:
bonds (distance) C4'-P energy: -24.928
bonds (distance) P-C4' energy: -31.275
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -32.307
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -468.150801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.150801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.182027 (E_RNA)
where:
Base-Base interactions energy: -329.322
where: short stacking energy: -130.195
Base-Backbone interact. energy: -0.370
local terms energy: -139.489588
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -35.468
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -372.653345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.653345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.459080 (E_RNA)
where:
Base-Base interactions energy: -260.058
where: short stacking energy: -96.684
Base-Backbone interact. energy: -0.949
local terms energy: -114.451753
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -17.300
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -357.415078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.415078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.940180 (E_RNA)
where:
Base-Base interactions energy: -250.238
where: short stacking energy: -102.580
Base-Backbone interact. energy: -0.585
local terms energy: -110.117468
where:
bonds (distance) C4'-P energy: -23.244
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -26.812
flat angles P-C4'-P energy: -19.341
tors. eta vs tors. theta energy: -18.511
Dist. restrs. and SS energy: 3.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -337.128487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.128487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.717480 (E_RNA)
where:
Base-Base interactions energy: -236.616
where: short stacking energy: -94.418
Base-Backbone interact. energy: -0.243
local terms energy: -102.858730
where:
bonds (distance) C4'-P energy: -11.453
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -24.332
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -19.350
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -530.788318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.788318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.640320 (E_RNA)
where:
Base-Base interactions energy: -373.424
where: short stacking energy: -148.502
Base-Backbone interact. energy: -0.292
local terms energy: -157.923864
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -34.900
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -46.654
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -533.356524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.356524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.042166 (E_RNA)
where:
Base-Base interactions energy: -380.875
where: short stacking energy: -159.627
Base-Backbone interact. energy: 0.463
local terms energy: -155.630381
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -494.303721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.303721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.502425 (E_RNA)
where:
Base-Base interactions energy: -356.203
where: short stacking energy: -145.661
Base-Backbone interact. energy: 0.691
local terms energy: -139.990118
where:
bonds (distance) C4'-P energy: -24.817
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -35.977
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -461.250317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.250317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.398217 (E_RNA)
where:
Base-Base interactions energy: -332.822
where: short stacking energy: -130.359
Base-Backbone interact. energy: -0.324
local terms energy: -128.252146
where:
bonds (distance) C4'-P energy: -30.904
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -31.410
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -463.267439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.267439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.868017 (E_RNA)
where:
Base-Base interactions energy: -334.119
where: short stacking energy: -143.962
Base-Backbone interact. energy: -0.024
local terms energy: -129.725346
where:
bonds (distance) C4'-P energy: -12.057
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -38.329
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -357.945669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.945669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.014524 (E_RNA)
where:
Base-Base interactions energy: -265.667
where: short stacking energy: -100.228
Base-Backbone interact. energy: 2.059
local terms energy: -97.405914
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -21.588
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -17.865
Dist. restrs. and SS energy: 3.069 (S_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: 436
Temperature: 1.285714
Total energy: -354.719029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.719029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.519619 (E_RNA)
where:
Base-Base interactions energy: -238.905
where: short stacking energy: -94.406
Base-Backbone interact. energy: -0.269
local terms energy: -119.345500
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -32.999
flat angles C4'-P-C4' energy: -27.284
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -21.489
Dist. restrs. and SS energy: 3.801 (S_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: 436
Temperature: 1.350000
Total energy: -340.948868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.948868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.298383 (E_RNA)
where:
Base-Base interactions energy: -244.323
where: short stacking energy: -100.470
Base-Backbone interact. energy: 1.857
local terms energy: -105.832548
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -21.563
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -20.852
Dist. restrs. and SS energy: 7.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -533.087203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.087203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.650362 (E_RNA)
where:
Base-Base interactions energy: -378.613
where: short stacking energy: -152.445
Base-Backbone interact. energy: -0.202
local terms energy: -154.834514
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -25.569
flat angles C4'-P-C4' energy: -30.011
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -48.949
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -523.135821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.135821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.719824 (E_RNA)
where:
Base-Base interactions energy: -377.032
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.351
local terms energy: -147.336774
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -43.765
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -496.323675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.299208 (E_RNA)
where:
Base-Base interactions energy: -360.310
where: short stacking energy: -145.160
Base-Backbone interact. energy: -0.290
local terms energy: -137.698634
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -28.902
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -38.825
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -478.914117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.914117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.398239 (E_RNA)
where:
Base-Base interactions energy: -334.064
where: short stacking energy: -132.419
Base-Backbone interact. energy: -0.359
local terms energy: -144.975735
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -37.122
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -457.604928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.604928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.266618 (E_RNA)
where:
Base-Base interactions energy: -331.820
where: short stacking energy: -142.406
Base-Backbone interact. energy: -0.005
local terms energy: -126.441697
where:
bonds (distance) C4'-P energy: -18.762
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -32.764
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -349.506297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.506297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.951013 (E_RNA)
where:
Base-Base interactions energy: -249.010
where: short stacking energy: -92.918
Base-Backbone interact. energy: 2.186
local terms energy: -107.126341
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -16.710
Dist. restrs. and SS energy: 4.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -346.393778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.393778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.705610 (E_RNA)
where:
Base-Base interactions energy: -234.283
where: short stacking energy: -97.052
Base-Backbone interact. energy: -0.054
local terms energy: -119.367941
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -18.883
Dist. restrs. and SS energy: 7.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -355.196827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.196827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.965006 (E_RNA)
where:
Base-Base interactions energy: -252.345
where: short stacking energy: -100.083
Base-Backbone interact. energy: 1.699
local terms energy: -107.738999
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -17.017
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -19.816
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -529.063010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.063010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.630576 (E_RNA)
where:
Base-Base interactions energy: -373.278
where: short stacking energy: -147.854
Base-Backbone interact. energy: -0.567
local terms energy: -155.785716
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -32.909
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -45.428
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -520.651365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.651365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.054886 (E_RNA)
where:
Base-Base interactions energy: -367.916
where: short stacking energy: -152.654
Base-Backbone interact. energy: -0.058
local terms energy: -154.081291
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -23.513
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -495.370903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.534375 (E_RNA)
where:
Base-Base interactions energy: -355.623
where: short stacking energy: -139.892
Base-Backbone interact. energy: 2.366
local terms energy: -144.277115
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -35.629
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -472.241192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.241192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.316132 (E_RNA)
where:
Base-Base interactions energy: -344.102
where: short stacking energy: -140.257
Base-Backbone interact. energy: -0.530
local terms energy: -127.683714
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -23.159
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -32.530
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -447.946591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.222735 (E_RNA)
where:
Base-Base interactions energy: -310.647
where: short stacking energy: -125.282
Base-Backbone interact. energy: -0.605
local terms energy: -136.970863
where:
bonds (distance) C4'-P energy: -20.788
bonds (distance) P-C4' energy: -33.589
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -33.056
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -338.138014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.138014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.365774 (E_RNA)
where:
Base-Base interactions energy: -228.799
where: short stacking energy: -79.791
Base-Backbone interact. energy: -1.436
local terms energy: -113.130400
where:
bonds (distance) C4'-P energy: -31.901
bonds (distance) P-C4' energy: -23.123
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -19.199
tors. eta vs tors. theta energy: -13.729
Dist. restrs. and SS energy: 5.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -361.041024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.041024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.383413 (E_RNA)
where:
Base-Base interactions energy: -244.849
where: short stacking energy: -103.882
Base-Backbone interact. energy: 0.069
local terms energy: -120.663379
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -12.595
tors. eta vs tors. theta energy: -26.872
Dist. restrs. and SS energy: 3.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -343.749220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.749220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.634722 (E_RNA)
where:
Base-Base interactions energy: -247.385
where: short stacking energy: -89.594
Base-Backbone interact. energy: 0.386
local terms energy: -101.635847
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -20.152
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -13.616
Dist. restrs. and SS energy: 4.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -546.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.527322 (E_RNA)
where:
Base-Base interactions energy: -387.956
where: short stacking energy: -158.026
Base-Backbone interact. energy: 0.418
local terms energy: -159.065927
where:
bonds (distance) C4'-P energy: -33.948
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -46.476
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -526.530859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.530859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.468109 (E_RNA)
where:
Base-Base interactions energy: -379.445
where: short stacking energy: -160.064
Base-Backbone interact. energy: -0.169
local terms energy: -147.853767
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -34.243
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -474.814764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.814764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.586296 (E_RNA)
where:
Base-Base interactions energy: -337.693
where: short stacking energy: -132.425
Base-Backbone interact. energy: 0.246
local terms energy: -139.139409
where:
bonds (distance) C4'-P energy: -30.893
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -26.350
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -33.267
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -471.330034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.330034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.141888 (E_RNA)
where:
Base-Base interactions energy: -340.313
where: short stacking energy: -137.735
Base-Backbone interact. energy: -0.362
local terms energy: -131.466626
where:
bonds (distance) C4'-P energy: -20.803
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -25.416
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -35.894
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -442.294312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.294312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.182684 (E_RNA)
where:
Base-Base interactions energy: -324.581
where: short stacking energy: -129.833
Base-Backbone interact. energy: -0.288
local terms energy: -118.313268
where:
bonds (distance) C4'-P energy: -27.082
bonds (distance) P-C4' energy: -20.311
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -31.214
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -373.611616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.611616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.012171 (E_RNA)
where:
Base-Base interactions energy: -262.417
where: short stacking energy: -107.414
Base-Backbone interact. energy: 0.294
local terms energy: -114.889441
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -23.260
flat angles C4'-P-C4' energy: -23.664
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -26.591
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -334.088216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.088216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.896804 (E_RNA)
where:
Base-Base interactions energy: -234.370
where: short stacking energy: -80.968
Base-Backbone interact. energy: 1.217
local terms energy: -104.743714
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -13.240
Dist. restrs. and SS energy: 3.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -337.961393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.961393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.223872 (E_RNA)
where:
Base-Base interactions energy: -240.226
where: short stacking energy: -90.309
Base-Backbone interact. energy: -1.112
local terms energy: -103.885895
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -18.373
Dist. restrs. and SS energy: 7.262 (S_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: 440
Temperature: 0.900000
Total energy: -542.491606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.180105 (E_RNA)
where:
Base-Base interactions energy: -384.250
where: short stacking energy: -155.734
Base-Backbone interact. energy: -0.025
local terms energy: -159.324695
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -34.601
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -43.138
Dist. restrs. and SS energy: 0.688 (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: 440
Temperature: 0.964286
Total energy: -527.104197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.104197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.930436 (E_RNA)
where:
Base-Base interactions energy: -370.350
where: short stacking energy: -160.246
Base-Backbone interact. energy: -0.014
local terms energy: -158.566585
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -32.825
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -480.292755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.747374 (E_RNA)
where:
Base-Base interactions energy: -339.260
where: short stacking energy: -144.502
Base-Backbone interact. energy: -0.588
local terms energy: -140.900263
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -35.275
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -473.476781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.476781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.992619 (E_RNA)
where:
Base-Base interactions energy: -351.827
where: short stacking energy: -138.982
Base-Backbone interact. energy: -0.521
local terms energy: -122.644389
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -38.834
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -454.266867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.266867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.812219 (E_RNA)
where:
Base-Base interactions energy: -322.914
where: short stacking energy: -127.212
Base-Backbone interact. energy: -0.340
local terms energy: -131.558203
where:
bonds (distance) C4'-P energy: -24.553
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -32.061
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -351.263699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.263699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.151065 (E_RNA)
where:
Base-Base interactions energy: -247.335
where: short stacking energy: -93.355
Base-Backbone interact. energy: 1.000
local terms energy: -108.815984
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -26.144
flat angles C4'-P-C4' energy: -25.580
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -14.903
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -357.951278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.951278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.762396 (E_RNA)
where:
Base-Base interactions energy: -247.988
where: short stacking energy: -97.518
Base-Backbone interact. energy: 0.223
local terms energy: -114.998000
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -26.969
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -23.047
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -335.137776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.137776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.909953 (E_RNA)
where:
Base-Base interactions energy: -236.403
where: short stacking energy: -89.686
Base-Backbone interact. energy: -0.632
local terms energy: -100.874737
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -23.430
flat angles P-C4'-P energy: -11.344
tors. eta vs tors. theta energy: -12.375
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -540.355431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.355431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.271053 (E_RNA)
where:
Base-Base interactions energy: -380.582
where: short stacking energy: -155.202
Base-Backbone interact. energy: -0.032
local terms energy: -161.069749
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -34.610
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -44.149
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -526.770595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.770595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.243161 (E_RNA)
where:
Base-Base interactions energy: -372.888
where: short stacking energy: -148.734
Base-Backbone interact. energy: 0.118
local terms energy: -156.473674
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -46.774
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -470.103235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.103235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.537887 (E_RNA)
where:
Base-Base interactions energy: -328.772
where: short stacking energy: -134.885
Base-Backbone interact. energy: -0.272
local terms energy: -141.493092
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -36.512
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -438.937393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.937393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.359060 (E_RNA)
where:
Base-Base interactions energy: -315.559
where: short stacking energy: -130.991
Base-Backbone interact. energy: -0.197
local terms energy: -123.602438
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -26.145
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -32.747
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -446.340936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.340936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.897982 (E_RNA)
where:
Base-Base interactions energy: -333.699
where: short stacking energy: -134.413
Base-Backbone interact. energy: 0.582
local terms energy: -114.781360
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -8.141
tors. eta vs tors. theta energy: -32.130
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -381.507234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.507234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.711395 (E_RNA)
where:
Base-Base interactions energy: -270.099
where: short stacking energy: -95.226
Base-Backbone interact. energy: 5.060
local terms energy: -117.672152
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -20.298
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -24.097
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -359.988953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.988953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.726920 (E_RNA)
where:
Base-Base interactions energy: -258.272
where: short stacking energy: -98.183
Base-Backbone interact. energy: -0.236
local terms energy: -105.219005
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -23.669
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -16.194
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -353.203560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.203560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.448930 (E_RNA)
where:
Base-Base interactions energy: -252.085
where: short stacking energy: -96.326
Base-Backbone interact. energy: -0.003
local terms energy: -104.361288
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -25.667
flat angles P-C4'-P energy: -14.797
tors. eta vs tors. theta energy: -17.917
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -538.461020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.461020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.923439 (E_RNA)
where:
Base-Base interactions energy: -382.439
where: short stacking energy: -166.770
Base-Backbone interact. energy: -0.026
local terms energy: -156.458485
where:
bonds (distance) C4'-P energy: -23.965
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -525.969971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.969971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.556949 (E_RNA)
where:
Base-Base interactions energy: -381.549
where: short stacking energy: -164.050
Base-Backbone interact. energy: -0.032
local terms energy: -145.975847
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -22.800
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -45.756
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -470.582285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.582285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.874392 (E_RNA)
where:
Base-Base interactions energy: -326.745
where: short stacking energy: -135.769
Base-Backbone interact. energy: -1.274
local terms energy: -142.855440
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -30.904
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -37.103
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -431.427413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.427413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.921582 (E_RNA)
where:
Base-Base interactions energy: -296.555
where: short stacking energy: -126.894
Base-Backbone interact. energy: -0.618
local terms energy: -134.748918
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -23.530
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -32.846
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -446.538433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.538433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.016076 (E_RNA)
where:
Base-Base interactions energy: -315.545
where: short stacking energy: -123.778
Base-Backbone interact. energy: 1.947
local terms energy: -134.418407
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -33.400
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -377.656968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.656968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.294036 (E_RNA)
where:
Base-Base interactions energy: -257.258
where: short stacking energy: -109.252
Base-Backbone interact. energy: -0.247
local terms energy: -122.789669
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -24.260
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -363.109663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.109663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.633357 (E_RNA)
where:
Base-Base interactions energy: -259.237
where: short stacking energy: -100.521
Base-Backbone interact. energy: 1.232
local terms energy: -107.629060
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -25.028
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -7.563
tors. eta vs tors. theta energy: -21.719
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -334.912457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.912457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.392287 (E_RNA)
where:
Base-Base interactions energy: -230.870
where: short stacking energy: -79.327
Base-Backbone interact. energy: -0.896
local terms energy: -110.626915
where:
bonds (distance) C4'-P energy: -26.622
bonds (distance) P-C4' energy: -24.135
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -12.380
Dist. restrs. and SS energy: 7.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -542.145865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.145865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.742557 (E_RNA)
where:
Base-Base interactions energy: -386.914
where: short stacking energy: -161.832
Base-Backbone interact. energy: -0.125
local terms energy: -156.084568
where:
bonds (distance) C4'-P energy: -25.889
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -45.442
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -525.624650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.624650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.209473 (E_RNA)
where:
Base-Base interactions energy: -367.310
where: short stacking energy: -146.321
Base-Backbone interact. energy: -0.001
local terms energy: -159.898919
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -46.494
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -474.166233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.166233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.591066 (E_RNA)
where:
Base-Base interactions energy: -329.749
where: short stacking energy: -129.212
Base-Backbone interact. energy: -0.357
local terms energy: -144.485644
where:
bonds (distance) C4'-P energy: -31.275
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -34.575
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -465.054739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.054739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.859734 (E_RNA)
where:
Base-Base interactions energy: -333.357
where: short stacking energy: -134.249
Base-Backbone interact. energy: -2.014
local terms energy: -131.488684
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -32.414
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -427.191972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.191972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.962297 (E_RNA)
where:
Base-Base interactions energy: -299.102
where: short stacking energy: -115.571
Base-Backbone interact. energy: -0.298
local terms energy: -128.562261
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -30.376
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -382.596480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.596480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.787219 (E_RNA)
where:
Base-Base interactions energy: -270.730
where: short stacking energy: -110.696
Base-Backbone interact. energy: -0.846
local terms energy: -113.210588
where:
bonds (distance) C4'-P energy: -20.094
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -25.446
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -374.047236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.047236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.048171 (E_RNA)
where:
Base-Base interactions energy: -264.534
where: short stacking energy: -102.055
Base-Backbone interact. energy: -0.345
local terms energy: -113.168846
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -22.304
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -25.726
Dist. restrs. and SS energy: 4.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -346.206635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.206635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.569530 (E_RNA)
where:
Base-Base interactions energy: -241.496
where: short stacking energy: -93.096
Base-Backbone interact. energy: -0.685
local terms energy: -106.387741
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -22.421
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -19.619
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -538.977316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.977316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.442208 (E_RNA)
where:
Base-Base interactions energy: -381.519
where: short stacking energy: -155.699
Base-Backbone interact. energy: -0.008
local terms energy: -157.914924
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -43.977
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -521.069851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.069851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.701806 (E_RNA)
where:
Base-Base interactions energy: -368.288
where: short stacking energy: -163.882
Base-Backbone interact. energy: -0.217
local terms energy: -154.197107
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -44.267
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -458.203540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.203540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.708752 (E_RNA)
where:
Base-Base interactions energy: -330.970
where: short stacking energy: -121.840
Base-Backbone interact. energy: -0.864
local terms energy: -127.874014
where:
bonds (distance) C4'-P energy: -27.533
bonds (distance) P-C4' energy: -20.959
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -29.534
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -472.853533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.853533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.457393 (E_RNA)
where:
Base-Base interactions energy: -322.919
where: short stacking energy: -132.403
Base-Backbone interact. energy: -0.330
local terms energy: -150.208201
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -34.334
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -38.517
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -389.266355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.266355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.543751 (E_RNA)
where:
Base-Base interactions energy: -264.308
where: short stacking energy: -109.035
Base-Backbone interact. energy: 0.495
local terms energy: -127.730274
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -29.003
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -434.595501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.816708 (E_RNA)
where:
Base-Base interactions energy: -305.678
where: short stacking energy: -137.056
Base-Backbone interact. energy: -0.410
local terms energy: -129.729246
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -13.371
tors. eta vs tors. theta energy: -35.612
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -397.158866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.158866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.689503 (E_RNA)
where:
Base-Base interactions energy: -281.294
where: short stacking energy: -103.344
Base-Backbone interact. energy: 1.048
local terms energy: -118.444033
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -23.446
flat angles P-C4'-P energy: -17.593
tors. eta vs tors. theta energy: -28.205
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -341.853393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.853393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.919300 (E_RNA)
where:
Base-Base interactions energy: -240.679
where: short stacking energy: -84.590
Base-Backbone interact. energy: 0.253
local terms energy: -106.492901
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -22.646
flat angles P-C4'-P energy: -15.520
tors. eta vs tors. theta energy: -17.724
Dist. restrs. and SS energy: 5.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -543.988553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.988553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.237117 (E_RNA)
where:
Base-Base interactions energy: -386.930
where: short stacking energy: -167.817
Base-Backbone interact. energy: -0.285
local terms energy: -158.021773
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -43.283
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -525.725173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.725173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.982468 (E_RNA)
where:
Base-Base interactions energy: -368.967
where: short stacking energy: -158.036
Base-Backbone interact. energy: -0.000
local terms energy: -158.028962
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -31.260
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -465.073760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.073760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.399898 (E_RNA)
where:
Base-Base interactions energy: -332.653
where: short stacking energy: -134.019
Base-Backbone interact. energy: 0.164
local terms energy: -133.911055
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -26.958
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -32.908
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -485.420320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.420320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.521406 (E_RNA)
where:
Base-Base interactions energy: -352.689
where: short stacking energy: -145.376
Base-Backbone interact. energy: -0.372
local terms energy: -132.461014
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -38.874
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -388.933215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.933215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.675931 (E_RNA)
where:
Base-Base interactions energy: -279.246
where: short stacking energy: -121.551
Base-Backbone interact. energy: 0.552
local terms energy: -112.981551
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -25.944
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -436.781930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.781930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.209118 (E_RNA)
where:
Base-Base interactions energy: -316.122
where: short stacking energy: -131.916
Base-Backbone interact. energy: -0.790
local terms energy: -120.297179
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -25.113
flat angles C4'-P-C4' energy: -27.690
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -32.815
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -386.062699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.062699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.617394 (E_RNA)
where:
Base-Base interactions energy: -280.585
where: short stacking energy: -100.929
Base-Backbone interact. energy: -0.218
local terms energy: -106.813868
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -26.396
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -19.235
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -355.108659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.108659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.667878 (E_RNA)
where:
Base-Base interactions energy: -249.541
where: short stacking energy: -93.671
Base-Backbone interact. energy: -0.282
local terms energy: -106.844825
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -25.842
flat angles P-C4'-P energy: -6.050
tors. eta vs tors. theta energy: -16.742
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -533.416012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.416012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.744164 (E_RNA)
where:
Base-Base interactions energy: -363.382
where: short stacking energy: -148.204
Base-Backbone interact. energy: -0.001
local terms energy: -171.665394
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -36.110
flat angles C4'-P-C4' energy: -34.217
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -48.302
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -521.453781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.453781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.507806 (E_RNA)
where:
Base-Base interactions energy: -373.944
where: short stacking energy: -157.466
Base-Backbone interact. energy: -0.252
local terms energy: -147.311324
where:
bonds (distance) C4'-P energy: -21.091
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -457.763345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.763345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.435361 (E_RNA)
where:
Base-Base interactions energy: -326.754
where: short stacking energy: -127.295
Base-Backbone interact. energy: 0.556
local terms energy: -133.237064
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -32.134
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -478.777951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.777951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.474074 (E_RNA)
where:
Base-Base interactions energy: -349.767
where: short stacking energy: -130.218
Base-Backbone interact. energy: -0.289
local terms energy: -129.417629
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -36.640
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -448.264537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.264537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.464393 (E_RNA)
where:
Base-Base interactions energy: -322.961
where: short stacking energy: -129.655
Base-Backbone interact. energy: -0.267
local terms energy: -125.236096
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -35.882
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -385.667243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.667243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.569965 (E_RNA)
where:
Base-Base interactions energy: -273.200
where: short stacking energy: -108.479
Base-Backbone interact. energy: 3.048
local terms energy: -116.417778
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -27.610
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -12.430
tors. eta vs tors. theta energy: -23.527
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -383.635896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.635896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.032207 (E_RNA)
where:
Base-Base interactions energy: -282.372
where: short stacking energy: -102.126
Base-Backbone interact. energy: -0.420
local terms energy: -101.240132
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -19.849
flat angles C4'-P-C4' energy: -18.550
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -20.464
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -331.398962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.398962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.636674 (E_RNA)
where:
Base-Base interactions energy: -238.276
where: short stacking energy: -91.239
Base-Backbone interact. energy: 3.466
local terms energy: -100.826684
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -21.596
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -22.807
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -533.855561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.855561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.398278 (E_RNA)
where:
Base-Base interactions energy: -376.248
where: short stacking energy: -161.012
Base-Backbone interact. energy: -0.280
local terms energy: -158.870254
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -522.420354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.420354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.229089 (E_RNA)
where:
Base-Base interactions energy: -370.814
where: short stacking energy: -155.859
Base-Backbone interact. energy: -0.010
local terms energy: -152.405401
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -15.925
tors. eta vs tors. theta energy: -45.094
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -467.934770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.934770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.915693 (E_RNA)
where:
Base-Base interactions energy: -328.767
where: short stacking energy: -126.657
Base-Backbone interact. energy: -0.086
local terms energy: -143.062721
where:
bonds (distance) C4'-P energy: -30.703
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -34.990
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -481.255142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.255142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.433696 (E_RNA)
where:
Base-Base interactions energy: -341.655
where: short stacking energy: -137.436
Base-Backbone interact. energy: -0.323
local terms energy: -139.456044
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -26.205
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -38.136
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -466.038433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.038433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.171677 (E_RNA)
where:
Base-Base interactions energy: -332.150
where: short stacking energy: -132.025
Base-Backbone interact. energy: -0.914
local terms energy: -133.107900
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -33.889
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -386.889286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.889286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.156960 (E_RNA)
where:
Base-Base interactions energy: -280.950
where: short stacking energy: -99.125
Base-Backbone interact. energy: 2.205
local terms energy: -110.411523
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -22.648
Dist. restrs. and SS energy: 2.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -368.563558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.563558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.551238 (E_RNA)
where:
Base-Base interactions energy: -261.571
where: short stacking energy: -106.596
Base-Backbone interact. energy: -0.777
local terms energy: -108.202669
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -15.293
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -22.285
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -320.137448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.137448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.851275 (E_RNA)
where:
Base-Base interactions energy: -216.214
where: short stacking energy: -85.422
Base-Backbone interact. energy: -1.254
local terms energy: -105.932636
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -16.667
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -537.040916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.040916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.314770 (E_RNA)
where:
Base-Base interactions energy: -381.687
where: short stacking energy: -158.012
Base-Backbone interact. energy: -0.124
local terms energy: -156.504147
where:
bonds (distance) C4'-P energy: -29.198
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -531.625004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.625004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.857186 (E_RNA)
where:
Base-Base interactions energy: -378.649
where: short stacking energy: -165.149
Base-Backbone interact. energy: -0.707
local terms energy: -152.631960
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -44.698
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -467.005693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.005693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.240207 (E_RNA)
where:
Base-Base interactions energy: -329.223
where: short stacking energy: -135.167
Base-Backbone interact. energy: 0.857
local terms energy: -141.873726
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -36.287
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -483.723507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.723507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.867274 (E_RNA)
where:
Base-Base interactions energy: -344.252
where: short stacking energy: -142.927
Base-Backbone interact. energy: -0.979
local terms energy: -138.636989
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -24.952
flat angles C4'-P-C4' energy: -25.616
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -39.942
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -447.414537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.414537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.872557 (E_RNA)
where:
Base-Base interactions energy: -321.908
where: short stacking energy: -133.312
Base-Backbone interact. energy: -0.121
local terms energy: -125.843105
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -21.413
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -14.230
tors. eta vs tors. theta energy: -37.277
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -390.729212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.729212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.015291 (E_RNA)
where:
Base-Base interactions energy: -287.912
where: short stacking energy: -110.184
Base-Backbone interact. energy: -0.869
local terms energy: -105.234630
where:
bonds (distance) C4'-P energy: -17.445
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -22.465
flat angles P-C4'-P energy: -17.458
tors. eta vs tors. theta energy: -21.925
Dist. restrs. and SS energy: 3.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -389.705781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.705781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.379936 (E_RNA)
where:
Base-Base interactions energy: -278.263
where: short stacking energy: -115.633
Base-Backbone interact. energy: 1.879
local terms energy: -115.996438
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -26.094
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -24.765
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -318.676793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.771182 (E_RNA)
where:
Base-Base interactions energy: -227.981
where: short stacking energy: -92.462
Base-Backbone interact. energy: 2.571
local terms energy: -99.361523
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -18.334
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -540.586486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.586486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.060363 (E_RNA)
where:
Base-Base interactions energy: -376.765
where: short stacking energy: -163.119
Base-Backbone interact. energy: -0.005
local terms energy: -165.291014
where:
bonds (distance) C4'-P energy: -31.408
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -518.980526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.980526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.984737 (E_RNA)
where:
Base-Base interactions energy: -370.632
where: short stacking energy: -151.375
Base-Backbone interact. energy: 0.399
local terms energy: -149.317553
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -42.700
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -472.639548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.639548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.426384 (E_RNA)
where:
Base-Base interactions energy: -341.562
where: short stacking energy: -139.132
Base-Backbone interact. energy: 0.026
local terms energy: -132.890425
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -32.127
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -455.763561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.988222 (E_RNA)
where:
Base-Base interactions energy: -330.246
where: short stacking energy: -125.156
Base-Backbone interact. energy: -0.423
local terms energy: -125.320100
where:
bonds (distance) C4'-P energy: -21.970
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -25.719
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -31.378
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -472.733149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.733149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.212611 (E_RNA)
where:
Base-Base interactions energy: -341.318
where: short stacking energy: -130.255
Base-Backbone interact. energy: -0.704
local terms energy: -131.191539
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -28.669
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -33.797
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -375.282417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.282417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.707247 (E_RNA)
where:
Base-Base interactions energy: -268.499
where: short stacking energy: -105.362
Base-Backbone interact. energy: -0.093
local terms energy: -108.115458
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -20.546
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -26.965
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -388.504563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.504563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.257084 (E_RNA)
where:
Base-Base interactions energy: -281.099
where: short stacking energy: -109.725
Base-Backbone interact. energy: -0.085
local terms energy: -108.072860
where:
bonds (distance) C4'-P energy: -13.654
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -19.602
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -335.667566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.667566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.247274 (E_RNA)
where:
Base-Base interactions energy: -231.686
where: short stacking energy: -84.657
Base-Backbone interact. energy: 0.231
local terms energy: -108.184606
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -26.389
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -17.926
Dist. restrs. and SS energy: 3.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -536.912045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.912045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.127353 (E_RNA)
where:
Base-Base interactions energy: -388.529
where: short stacking energy: -162.177
Base-Backbone interact. energy: -0.017
local terms energy: -148.581564
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -523.907316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.907316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.072532 (E_RNA)
where:
Base-Base interactions energy: -369.908
where: short stacking energy: -157.218
Base-Backbone interact. energy: -0.415
local terms energy: -155.749969
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -35.345
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -48.540
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -477.804036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.804036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.946169 (E_RNA)
where:
Base-Base interactions energy: -349.183
where: short stacking energy: -140.575
Base-Backbone interact. energy: -0.953
local terms energy: -127.810085
where:
bonds (distance) C4'-P energy: -19.390
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -34.206
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -455.818548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.693982 (E_RNA)
where:
Base-Base interactions energy: -335.026
where: short stacking energy: -137.302
Base-Backbone interact. energy: 2.620
local terms energy: -125.288003
where:
bonds (distance) C4'-P energy: -17.258
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -22.514
tors. eta vs tors. theta energy: -36.404
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -455.908810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.908810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.340903 (E_RNA)
where:
Base-Base interactions energy: -339.035
where: short stacking energy: -138.052
Base-Backbone interact. energy: 0.364
local terms energy: -118.669616
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -19.785
flat angles P-C4'-P energy: -12.276
tors. eta vs tors. theta energy: -38.598
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -381.249637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.249637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.805982 (E_RNA)
where:
Base-Base interactions energy: -278.442
where: short stacking energy: -111.948
Base-Backbone interact. energy: 0.716
local terms energy: -106.079695
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -20.434
flat angles C4'-P-C4' energy: -24.139
flat angles P-C4'-P energy: -18.767
tors. eta vs tors. theta energy: -21.121
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -393.778307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.778307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.075535 (E_RNA)
where:
Base-Base interactions energy: -285.983
where: short stacking energy: -104.105
Base-Backbone interact. energy: -0.288
local terms energy: -107.804617
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -21.018
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -19.914
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -322.951761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.951761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.910857 (E_RNA)
where:
Base-Base interactions energy: -227.242
where: short stacking energy: -86.366
Base-Backbone interact. energy: -0.257
local terms energy: -103.411765
where:
bonds (distance) C4'-P energy: -13.078
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -16.943
tors. eta vs tors. theta energy: -17.370
Dist. restrs. and SS energy: 7.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -553.395728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.395728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.772489 (E_RNA)
where:
Base-Base interactions energy: -397.931
where: short stacking energy: -167.156
Base-Backbone interact. energy: -0.009
local terms energy: -155.832401
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -45.993
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -525.501908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.501908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.390941 (E_RNA)
where:
Base-Base interactions energy: -375.517
where: short stacking energy: -160.597
Base-Backbone interact. energy: -0.006
local terms energy: -151.868059
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -46.794
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -480.971004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.971004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.238583 (E_RNA)
where:
Base-Base interactions energy: -336.590
where: short stacking energy: -130.211
Base-Backbone interact. energy: -0.986
local terms energy: -143.663130
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -38.412
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -479.737289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.737289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.579282 (E_RNA)
where:
Base-Base interactions energy: -337.975
where: short stacking energy: -135.191
Base-Backbone interact. energy: 0.304
local terms energy: -143.908092
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -26.466
tors. eta vs tors. theta energy: -35.266
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -454.793486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.793486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.224486 (E_RNA)
where:
Base-Base interactions energy: -329.873
where: short stacking energy: -126.564
Base-Backbone interact. energy: 0.671
local terms energy: -127.021859
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -29.730
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -31.416
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -385.205456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.703679 (E_RNA)
where:
Base-Base interactions energy: -273.278
where: short stacking energy: -98.172
Base-Backbone interact. energy: -1.304
local terms energy: -112.120785
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -25.594
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -367.754099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.754099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.703142 (E_RNA)
where:
Base-Base interactions energy: -272.616
where: short stacking energy: -100.977
Base-Backbone interact. energy: 0.832
local terms energy: -96.919660
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -16.274
tors. eta vs tors. theta energy: -16.733
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -325.189172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.189172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.902428 (E_RNA)
where:
Base-Base interactions energy: -247.540
where: short stacking energy: -82.287
Base-Backbone interact. energy: 2.579
local terms energy: -81.941313
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: 3.404
tors. eta vs tors. theta energy: -10.765
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -548.024528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.024528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.197454 (E_RNA)
where:
Base-Base interactions energy: -381.804
where: short stacking energy: -162.918
Base-Backbone interact. energy: -0.005
local terms energy: -166.389156
where:
bonds (distance) C4'-P energy: -31.359
bonds (distance) P-C4' energy: -26.469
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -49.179
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -532.245609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.245609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.612059 (E_RNA)
where:
Base-Base interactions energy: -381.316
where: short stacking energy: -162.769
Base-Backbone interact. energy: -0.046
local terms energy: -152.250135
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -469.293832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.516450 (E_RNA)
where:
Base-Base interactions energy: -333.734
where: short stacking energy: -134.653
Base-Backbone interact. energy: -0.568
local terms energy: -137.214986
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -36.085
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -467.336250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.336250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.752878 (E_RNA)
where:
Base-Base interactions energy: -329.135
where: short stacking energy: -132.405
Base-Backbone interact. energy: -1.706
local terms energy: -136.912181
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -31.876
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -396.225897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.225897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.886782 (E_RNA)
where:
Base-Base interactions energy: -278.654
where: short stacking energy: -102.268
Base-Backbone interact. energy: 1.606
local terms energy: -119.838613
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -22.195
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -27.039
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -447.265155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.265155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.076111 (E_RNA)
where:
Base-Base interactions energy: -314.895
where: short stacking energy: -123.803
Base-Backbone interact. energy: -0.993
local terms energy: -133.188442
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -18.574
tors. eta vs tors. theta energy: -36.882
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -383.326038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.326038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.806359 (E_RNA)
where:
Base-Base interactions energy: -278.069
where: short stacking energy: -110.928
Base-Backbone interact. energy: -0.730
local terms energy: -106.007260
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -9.982
tors. eta vs tors. theta energy: -22.355
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -331.360176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.360176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.250170 (E_RNA)
where:
Base-Base interactions energy: -238.819
where: short stacking energy: -93.922
Base-Backbone interact. energy: -0.690
local terms energy: -99.740950
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -20.258
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -14.502
Dist. restrs. and SS energy: 7.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -548.980783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.980783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.371529 (E_RNA)
where:
Base-Base interactions energy: -387.152
where: short stacking energy: -162.558
Base-Backbone interact. energy: -0.189
local terms energy: -162.999042
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -31.260
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -45.913
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -526.751119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.751119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.070744 (E_RNA)
where:
Base-Base interactions energy: -374.550
where: short stacking energy: -165.151
Base-Backbone interact. energy: -0.582
local terms energy: -152.939028
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -473.197951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.197951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.419415 (E_RNA)
where:
Base-Base interactions energy: -338.437
where: short stacking energy: -144.544
Base-Backbone interact. energy: -0.510
local terms energy: -136.472611
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -35.624
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -475.454765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.454765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.737459 (E_RNA)
where:
Base-Base interactions energy: -338.731
where: short stacking energy: -136.303
Base-Backbone interact. energy: -1.159
local terms energy: -135.847511
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -34.999
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -381.139546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.139546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.304322 (E_RNA)
where:
Base-Base interactions energy: -266.933
where: short stacking energy: -100.006
Base-Backbone interact. energy: -0.880
local terms energy: -115.491659
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -19.503
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -460.398105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.398105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.536577 (E_RNA)
where:
Base-Base interactions energy: -322.084
where: short stacking energy: -131.956
Base-Backbone interact. energy: -0.430
local terms energy: -139.021810
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -39.908
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -367.280492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.280492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.505811 (E_RNA)
where:
Base-Base interactions energy: -258.074
where: short stacking energy: -103.985
Base-Backbone interact. energy: -0.977
local terms energy: -109.454318
where:
bonds (distance) C4'-P energy: -22.005
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -17.549
tors. eta vs tors. theta energy: -20.750
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -339.836145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.836145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.090171 (E_RNA)
where:
Base-Base interactions energy: -243.676
where: short stacking energy: -99.898
Base-Backbone interact. energy: 0.639
local terms energy: -105.053493
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -21.800
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -16.983
Dist. restrs. and SS energy: 8.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -538.412245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.412245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.636366 (E_RNA)
where:
Base-Base interactions energy: -376.243
where: short stacking energy: -155.970
Base-Backbone interact. energy: -0.890
local terms energy: -161.503605
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -46.816
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -523.133364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.435942 (E_RNA)
where:
Base-Base interactions energy: -369.871
where: short stacking energy: -161.517
Base-Backbone interact. energy: -0.176
local terms energy: -154.388931
where:
bonds (distance) C4'-P energy: -29.508
bonds (distance) P-C4' energy: -24.118
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -471.250594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.250594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.787564 (E_RNA)
where:
Base-Base interactions energy: -330.610
where: short stacking energy: -136.907
Base-Backbone interact. energy: 1.200
local terms energy: -144.377858
where:
bonds (distance) C4'-P energy: -34.770
bonds (distance) P-C4' energy: -27.408
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -35.421
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -469.133457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.257150 (E_RNA)
where:
Base-Base interactions energy: -340.838
where: short stacking energy: -139.625
Base-Backbone interact. energy: 0.100
local terms energy: -128.519020
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -15.038
tors. eta vs tors. theta energy: -36.878
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -472.322055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.322055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.708474 (E_RNA)
where:
Base-Base interactions energy: -334.810
where: short stacking energy: -137.885
Base-Backbone interact. energy: -0.384
local terms energy: -137.515317
where:
bonds (distance) C4'-P energy: -19.824
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -39.465
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -367.059809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.059809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.008498 (E_RNA)
where:
Base-Base interactions energy: -264.246
where: short stacking energy: -100.809
Base-Backbone interact. energy: -0.769
local terms energy: -102.993640
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -21.855
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -20.038
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -326.226524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.226524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.906489 (E_RNA)
where:
Base-Base interactions energy: -226.770
where: short stacking energy: -86.783
Base-Backbone interact. energy: -1.236
local terms energy: -113.900312
where:
bonds (distance) C4'-P energy: -23.170
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -23.819
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -20.186
Dist. restrs. and SS energy: 15.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -370.734211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.460830 (E_RNA)
where:
Base-Base interactions energy: -270.913
where: short stacking energy: -110.005
Base-Backbone interact. energy: -0.787
local terms energy: -102.760401
where:
bonds (distance) C4'-P energy: -16.137
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -26.630
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -20.379
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -541.990053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.990053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.271012 (E_RNA)
where:
Base-Base interactions energy: -382.833
where: short stacking energy: -158.297
Base-Backbone interact. energy: -0.199
local terms energy: -159.238360
where:
bonds (distance) C4'-P energy: -30.063
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -47.341
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -521.805064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.805064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.210332 (E_RNA)
where:
Base-Base interactions energy: -364.893
where: short stacking energy: -163.079
Base-Backbone interact. energy: -0.001
local terms energy: -158.316074
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -50.298
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -477.525807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.525807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.757752 (E_RNA)
where:
Base-Base interactions energy: -345.776
where: short stacking energy: -142.046
Base-Backbone interact. energy: -1.464
local terms energy: -132.518071
where:
bonds (distance) C4'-P energy: -19.936
bonds (distance) P-C4' energy: -25.887
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -37.496
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -473.493196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.493196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.040031 (E_RNA)
where:
Base-Base interactions energy: -322.498
where: short stacking energy: -134.095
Base-Backbone interact. energy: -0.843
local terms energy: -150.698849
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -36.616
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -469.554844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.554844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.645578 (E_RNA)
where:
Base-Base interactions energy: -332.032
where: short stacking energy: -130.768
Base-Backbone interact. energy: -1.332
local terms energy: -136.281805
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -24.208
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -20.883
tors. eta vs tors. theta energy: -35.889
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -372.846960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.846960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.254647 (E_RNA)
where:
Base-Base interactions energy: -264.671
where: short stacking energy: -95.413
Base-Backbone interact. energy: -0.382
local terms energy: -110.201871
where:
bonds (distance) C4'-P energy: -21.712
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -20.352
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -334.560602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.560602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.210265 (E_RNA)
where:
Base-Base interactions energy: -243.852
where: short stacking energy: -86.905
Base-Backbone interact. energy: -0.847
local terms energy: -91.512034
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -21.213
flat angles C4'-P-C4' energy: -20.618
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -16.641
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -345.911307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.620379 (E_RNA)
where:
Base-Base interactions energy: -260.118
where: short stacking energy: -100.864
Base-Backbone interact. energy: 5.878
local terms energy: -97.379700
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -22.774
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -24.508
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -547.027593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.027593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.609163 (E_RNA)
where:
Base-Base interactions energy: -385.917
where: short stacking energy: -165.120
Base-Backbone interact. energy: -0.005
local terms energy: -161.687048
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -26.796
tors. eta vs tors. theta energy: -46.738
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -523.755350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.755350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.224706 (E_RNA)
where:
Base-Base interactions energy: -361.196
where: short stacking energy: -156.580
Base-Backbone interact. energy: -0.239
local terms energy: -163.789756
where:
bonds (distance) C4'-P energy: -30.757
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -35.498
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -487.159661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.159661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.211650 (E_RNA)
where:
Base-Base interactions energy: -345.191
where: short stacking energy: -144.282
Base-Backbone interact. energy: -0.313
local terms energy: -141.708323
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -22.437
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -41.084
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -473.516898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.516898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.717682 (E_RNA)
where:
Base-Base interactions energy: -331.269
where: short stacking energy: -137.651
Base-Backbone interact. energy: -0.679
local terms energy: -142.769761
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -33.241
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -33.023
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -466.630643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.630643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.043092 (E_RNA)
where:
Base-Base interactions energy: -337.149
where: short stacking energy: -139.308
Base-Backbone interact. energy: 0.372
local terms energy: -130.265934
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -28.688
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -385.324616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.324616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.500635 (E_RNA)
where:
Base-Base interactions energy: -272.720
where: short stacking energy: -106.258
Base-Backbone interact. energy: -0.213
local terms energy: -114.567390
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -25.556
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -24.751
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -367.426761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.426761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.191729 (E_RNA)
where:
Base-Base interactions energy: -255.628
where: short stacking energy: -106.403
Base-Backbone interact. energy: -1.787
local terms energy: -111.776430
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -21.920
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -326.092982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.092982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.904614 (E_RNA)
where:
Base-Base interactions energy: -234.455
where: short stacking energy: -85.782
Base-Backbone interact. energy: -1.217
local terms energy: -95.232666
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -25.508
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -11.556
Dist. restrs. and SS energy: 4.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -558.563281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.563281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.068748 (E_RNA)
where:
Base-Base interactions energy: -393.590
where: short stacking energy: -172.137
Base-Backbone interact. energy: -0.439
local terms energy: -165.040238
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -49.732
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -517.468247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.468247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.760687 (E_RNA)
where:
Base-Base interactions energy: -362.428
where: short stacking energy: -152.446
Base-Backbone interact. energy: -0.286
local terms energy: -156.046684
where:
bonds (distance) C4'-P energy: -30.667
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -496.274594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.274594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.486315 (E_RNA)
where:
Base-Base interactions energy: -351.105
where: short stacking energy: -140.023
Base-Backbone interact. energy: -0.323
local terms energy: -145.058357
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -24.548
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -25.868
tors. eta vs tors. theta energy: -41.378
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -461.755109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.232533 (E_RNA)
where:
Base-Base interactions energy: -330.031
where: short stacking energy: -129.252
Base-Backbone interact. energy: 0.031
local terms energy: -133.232195
where:
bonds (distance) C4'-P energy: -22.442
bonds (distance) P-C4' energy: -28.176
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -30.573
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -441.133554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.133554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.597997 (E_RNA)
where:
Base-Base interactions energy: -309.227
where: short stacking energy: -126.704
Base-Backbone interact. energy: -0.405
local terms energy: -131.965458
where:
bonds (distance) C4'-P energy: -25.670
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -32.215
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -368.876906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.876906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.266464 (E_RNA)
where:
Base-Base interactions energy: -254.651
where: short stacking energy: -106.886
Base-Backbone interact. energy: -0.036
local terms energy: -116.579983
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -24.828
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -22.548
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -376.942831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.942831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.277336 (E_RNA)
where:
Base-Base interactions energy: -264.134
where: short stacking energy: -105.638
Base-Backbone interact. energy: -0.591
local terms energy: -114.552363
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -21.681
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -32.790
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -300.881098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.556743 (E_RNA)
where:
Base-Base interactions energy: -219.512
where: short stacking energy: -85.817
Base-Backbone interact. energy: -0.667
local terms energy: -89.377738
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -14.717
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -19.947
Dist. restrs. and SS energy: 8.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -539.024918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.024918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.296392 (E_RNA)
where:
Base-Base interactions energy: -380.768
where: short stacking energy: -156.709
Base-Backbone interact. energy: -0.002
local terms energy: -158.526042
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -521.121146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.121146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.605717 (E_RNA)
where:
Base-Base interactions energy: -353.957
where: short stacking energy: -154.347
Base-Backbone interact. energy: -0.179
local terms energy: -168.470483
where:
bonds (distance) C4'-P energy: -33.403
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -36.212
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -490.694535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.694535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.891707 (E_RNA)
where:
Base-Base interactions energy: -339.784
where: short stacking energy: -139.841
Base-Backbone interact. energy: -0.556
local terms energy: -150.551363
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -40.907
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -446.231002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.231002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.005302 (E_RNA)
where:
Base-Base interactions energy: -324.750
where: short stacking energy: -121.989
Base-Backbone interact. energy: -0.375
local terms energy: -122.880519
where:
bonds (distance) C4'-P energy: -17.566
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -22.507
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -35.493
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -440.100460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.100460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.247868 (E_RNA)
where:
Base-Base interactions energy: -302.006
where: short stacking energy: -119.791
Base-Backbone interact. energy: -0.452
local terms energy: -137.789660
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -28.099
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -33.069
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -383.516865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.516865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.744634 (E_RNA)
where:
Base-Base interactions energy: -271.464
where: short stacking energy: -112.134
Base-Backbone interact. energy: 0.643
local terms energy: -114.924044
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -22.051
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -358.792609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.932377 (E_RNA)
where:
Base-Base interactions energy: -247.544
where: short stacking energy: -105.608
Base-Backbone interact. energy: -1.177
local terms energy: -113.210418
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -23.319
flat angles C4'-P-C4' energy: -29.721
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -22.055
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -368.361164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.361164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.676092 (E_RNA)
where:
Base-Base interactions energy: -267.931
where: short stacking energy: -107.073
Base-Backbone interact. energy: -0.376
local terms energy: -100.369693
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -23.139
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -24.857
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -537.625749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.625749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.011108 (E_RNA)
where:
Base-Base interactions energy: -388.489
where: short stacking energy: -164.457
Base-Backbone interact. energy: -0.321
local terms energy: -149.200762
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -27.741
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -45.582
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -537.145234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.014843 (E_RNA)
where:
Base-Base interactions energy: -376.001
where: short stacking energy: -159.276
Base-Backbone interact. energy: -0.009
local terms energy: -162.004849
where:
bonds (distance) C4'-P energy: -31.218
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -497.414921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.414921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.747333 (E_RNA)
where:
Base-Base interactions energy: -357.937
where: short stacking energy: -154.243
Base-Backbone interact. energy: 0.804
local terms energy: -140.613727
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -25.433
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -44.198
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -449.956185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.671534 (E_RNA)
where:
Base-Base interactions energy: -318.322
where: short stacking energy: -127.119
Base-Backbone interact. energy: -0.776
local terms energy: -131.573386
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -23.923
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -34.430
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -456.488758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.488758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.998465 (E_RNA)
where:
Base-Base interactions energy: -331.079
where: short stacking energy: -126.998
Base-Backbone interact. energy: -0.533
local terms energy: -126.386815
where:
bonds (distance) C4'-P energy: -21.335
bonds (distance) P-C4' energy: -22.441
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -31.389
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -368.042353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.042353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.596311 (E_RNA)
where:
Base-Base interactions energy: -260.715
where: short stacking energy: -95.960
Base-Backbone interact. energy: -0.470
local terms energy: -109.411442
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -8.919
tors. eta vs tors. theta energy: -25.331
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -374.137116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.137116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.422779 (E_RNA)
where:
Base-Base interactions energy: -270.656
where: short stacking energy: -98.437
Base-Backbone interact. energy: -1.002
local terms energy: -104.765205
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -25.683
flat angles P-C4'-P energy: -8.559
tors. eta vs tors. theta energy: -18.856
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -356.761376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.761376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.257098 (E_RNA)
where:
Base-Base interactions energy: -259.165
where: short stacking energy: -93.020
Base-Backbone interact. energy: -0.499
local terms energy: -97.592365
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -20.649
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -20.345
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -531.012171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.012171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.606743 (E_RNA)
where:
Base-Base interactions energy: -376.165
where: short stacking energy: -154.718
Base-Backbone interact. energy: -0.646
local terms energy: -155.121007
where:
bonds (distance) C4'-P energy: -29.446
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -47.957
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -531.054329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.054329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.478333 (E_RNA)
where:
Base-Base interactions energy: -373.823
where: short stacking energy: -156.260
Base-Backbone interact. energy: -0.001
local terms energy: -158.654672
where:
bonds (distance) C4'-P energy: -32.287
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -45.393
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -495.123480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.374789 (E_RNA)
where:
Base-Base interactions energy: -352.439
where: short stacking energy: -142.943
Base-Backbone interact. energy: -0.320
local terms energy: -142.615669
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -37.546
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -434.362120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.362120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.885366 (E_RNA)
where:
Base-Base interactions energy: -305.530
where: short stacking energy: -120.472
Base-Backbone interact. energy: -0.447
local terms energy: -128.908380
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -24.351
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -32.568
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -468.849582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.849582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.775679 (E_RNA)
where:
Base-Base interactions energy: -341.042
where: short stacking energy: -125.961
Base-Backbone interact. energy: -1.358
local terms energy: -128.376168
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -34.146
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -384.200706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.200706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.502242 (E_RNA)
where:
Base-Base interactions energy: -270.312
where: short stacking energy: -100.695
Base-Backbone interact. energy: 1.507
local terms energy: -115.697337
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -28.551
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -24.054
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -358.311944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.311944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.033705 (E_RNA)
where:
Base-Base interactions energy: -259.142
where: short stacking energy: -97.881
Base-Backbone interact. energy: -0.161
local terms energy: -107.731385
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -25.028
flat angles C4'-P-C4' energy: -22.394
flat angles P-C4'-P energy: -10.891
tors. eta vs tors. theta energy: -21.028
Dist. restrs. and SS energy: 8.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -338.751417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.751417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.423321 (E_RNA)
where:
Base-Base interactions energy: -242.592
where: short stacking energy: -92.132
Base-Backbone interact. energy: -1.090
local terms energy: -98.741120
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -16.626
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -542.680985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.680985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.913295 (E_RNA)
where:
Base-Base interactions energy: -381.675
where: short stacking energy: -159.631
Base-Backbone interact. energy: -0.002
local terms energy: -162.386234
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -45.163
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -521.106475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.106475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.301627 (E_RNA)
where:
Base-Base interactions energy: -375.221
where: short stacking energy: -157.335
Base-Backbone interact. energy: -0.002
local terms energy: -148.078363
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -44.959
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -490.963820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.963820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.006697 (E_RNA)
where:
Base-Base interactions energy: -353.254
where: short stacking energy: -143.849
Base-Backbone interact. energy: 2.952
local terms energy: -140.704394
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -24.954
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -35.150
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -459.727985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.727985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.748263 (E_RNA)
where:
Base-Base interactions energy: -336.103
where: short stacking energy: -127.677
Base-Backbone interact. energy: 0.616
local terms energy: -125.261719
where:
bonds (distance) C4'-P energy: -20.199
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -33.420
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -435.727076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.727076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.067905 (E_RNA)
where:
Base-Base interactions energy: -321.774
where: short stacking energy: -128.139
Base-Backbone interact. energy: -0.584
local terms energy: -113.894736
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -23.375
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -29.610
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -399.193061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.193061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.376706 (E_RNA)
where:
Base-Base interactions energy: -286.480
where: short stacking energy: -120.482
Base-Backbone interact. energy: 2.425
local terms energy: -116.321349
where:
bonds (distance) C4'-P energy: -24.911
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -25.370
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -21.971
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -349.726834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.726834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.690005 (E_RNA)
where:
Base-Base interactions energy: -249.177
where: short stacking energy: -88.897
Base-Backbone interact. energy: -0.480
local terms energy: -108.032971
where:
bonds (distance) C4'-P energy: -13.310
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -26.952
flat angles P-C4'-P energy: -16.993
tors. eta vs tors. theta energy: -20.001
Dist. restrs. and SS energy: 7.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -350.807800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.807800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.211423 (E_RNA)
where:
Base-Base interactions energy: -259.225
where: short stacking energy: -107.202
Base-Backbone interact. energy: -0.598
local terms energy: -98.388613
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -26.651
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -19.244
Dist. restrs. and SS energy: 7.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -548.953058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.018877 (E_RNA)
where:
Base-Base interactions energy: -385.872
where: short stacking energy: -160.056
Base-Backbone interact. energy: -0.021
local terms energy: -165.126301
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -47.318
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -528.013458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.013458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.407639 (E_RNA)
where:
Base-Base interactions energy: -373.325
where: short stacking energy: -157.933
Base-Backbone interact. energy: -0.396
local terms energy: -155.484956
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -25.756
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -46.509
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -487.133693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.133693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.262467 (E_RNA)
where:
Base-Base interactions energy: -346.325
where: short stacking energy: -137.257
Base-Backbone interact. energy: -0.357
local terms energy: -140.579767
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -38.717
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -452.184702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.184702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.600877 (E_RNA)
where:
Base-Base interactions energy: -328.358
where: short stacking energy: -121.918
Base-Backbone interact. energy: -0.660
local terms energy: -125.582783
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -23.221
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -31.667
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -453.546782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.546782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.609933 (E_RNA)
where:
Base-Base interactions energy: -315.200
where: short stacking energy: -116.569
Base-Backbone interact. energy: -0.793
local terms energy: -138.617114
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -36.725
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -415.986047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.986047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.361108 (E_RNA)
where:
Base-Base interactions energy: -294.995
where: short stacking energy: -116.116
Base-Backbone interact. energy: -0.065
local terms energy: -121.301064
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -15.344
tors. eta vs tors. theta energy: -25.632
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -380.936607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.936607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.081193 (E_RNA)
where:
Base-Base interactions energy: -265.026
where: short stacking energy: -92.233
Base-Backbone interact. energy: -1.148
local terms energy: -117.907433
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -17.533
Dist. restrs. and SS energy: 3.145 (S_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: 462
Temperature: 1.350000
Total energy: -333.990848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.990848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.786985 (E_RNA)
where:
Base-Base interactions energy: -243.845
where: short stacking energy: -93.301
Base-Backbone interact. energy: 2.349
local terms energy: -96.290648
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -12.925
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -19.881
Dist. restrs. and SS energy: 3.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -548.255170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.255170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.703561 (E_RNA)
where:
Base-Base interactions energy: -392.158
where: short stacking energy: -171.334
Base-Backbone interact. energy: -0.566
local terms energy: -156.979581
where:
bonds (distance) C4'-P energy: -22.182
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -25.180
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -528.414682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.414682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.890738 (E_RNA)
where:
Base-Base interactions energy: -371.180
where: short stacking energy: -152.892
Base-Backbone interact. energy: -0.028
local terms energy: -157.683061
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -464.988836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.988836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.230023 (E_RNA)
where:
Base-Base interactions energy: -326.124
where: short stacking energy: -137.354
Base-Backbone interact. energy: -0.352
local terms energy: -138.754065
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -35.650
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -466.909309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.909309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.754434 (E_RNA)
where:
Base-Base interactions energy: -343.242
where: short stacking energy: -145.270
Base-Backbone interact. energy: 1.167
local terms energy: -127.679276
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -17.394
tors. eta vs tors. theta energy: -30.020
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -441.438238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.438238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.638085 (E_RNA)
where:
Base-Base interactions energy: -307.250
where: short stacking energy: -121.036
Base-Backbone interact. energy: -0.337
local terms energy: -134.050675
where:
bonds (distance) C4'-P energy: -20.512
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -34.932
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -432.017597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.017597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.561104 (E_RNA)
where:
Base-Base interactions energy: -308.112
where: short stacking energy: -118.107
Base-Backbone interact. energy: 0.267
local terms energy: -124.716269
where:
bonds (distance) C4'-P energy: -24.582
bonds (distance) P-C4' energy: -21.988
flat angles C4'-P-C4' energy: -32.293
flat angles P-C4'-P energy: -18.221
tors. eta vs tors. theta energy: -27.633
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -377.183165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.183165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.034097 (E_RNA)
where:
Base-Base interactions energy: -279.080
where: short stacking energy: -97.286
Base-Backbone interact. energy: -0.547
local terms energy: -98.407029
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -15.213
flat angles C4'-P-C4' energy: -21.365
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -21.638
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -327.914326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.914326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.437156 (E_RNA)
where:
Base-Base interactions energy: -247.209
where: short stacking energy: -90.943
Base-Backbone interact. energy: -1.329
local terms energy: -84.898801
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -12.786
flat angles C4'-P-C4' energy: -23.821
flat angles P-C4'-P energy: -11.609
tors. eta vs tors. theta energy: -15.524
Dist. restrs. and SS energy: 5.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -536.927342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.927342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.135804 (E_RNA)
where:
Base-Base interactions energy: -374.697
where: short stacking energy: -162.646
Base-Backbone interact. energy: -0.031
local terms energy: -163.857738
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -32.825
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -50.336
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -532.623464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.623464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.242646 (E_RNA)
where:
Base-Base interactions energy: -380.088
where: short stacking energy: -150.428
Base-Backbone interact. energy: -0.592
local terms energy: -153.562588
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -46.415
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -476.768625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.768625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.097173 (E_RNA)
where:
Base-Base interactions energy: -333.693
where: short stacking energy: -136.680
Base-Backbone interact. energy: -0.472
local terms energy: -145.932994
where:
bonds (distance) C4'-P energy: -31.038
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -24.501
flat angles P-C4'-P energy: -28.017
tors. eta vs tors. theta energy: -33.635
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -445.609500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.609500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.813218 (E_RNA)
where:
Base-Base interactions energy: -308.790
where: short stacking energy: -124.212
Base-Backbone interact. energy: -0.537
local terms energy: -136.485806
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -33.345
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -31.451
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -416.476271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.476271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.594238 (E_RNA)
where:
Base-Base interactions energy: -291.365
where: short stacking energy: -122.937
Base-Backbone interact. energy: -0.334
local terms energy: -125.895042
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -31.458
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -419.129611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.129611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.451517 (E_RNA)
where:
Base-Base interactions energy: -291.830
where: short stacking energy: -125.174
Base-Backbone interact. energy: 0.937
local terms energy: -128.557998
where:
bonds (distance) C4'-P energy: -18.295
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -29.005
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -36.794
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -380.398037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.398037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.644587 (E_RNA)
where:
Base-Base interactions energy: -264.449
where: short stacking energy: -104.615
Base-Backbone interact. energy: -0.553
local terms energy: -116.642374
where:
bonds (distance) C4'-P energy: -17.395
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -21.504
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -366.588634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.588634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.915887 (E_RNA)
where:
Base-Base interactions energy: -266.513
where: short stacking energy: -90.430
Base-Backbone interact. energy: -1.059
local terms energy: -100.344459
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -23.105
flat angles C4'-P-C4' energy: -23.016
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -19.324
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -538.764465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.764465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.954909 (E_RNA)
where:
Base-Base interactions energy: -375.225
where: short stacking energy: -166.087
Base-Backbone interact. energy: -0.082
local terms energy: -164.893341
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -27.454
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -539.483844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.483844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.338432 (E_RNA)
where:
Base-Base interactions energy: -379.525
where: short stacking energy: -152.125
Base-Backbone interact. energy: -0.175
local terms energy: -161.637881
where:
bonds (distance) C4'-P energy: -20.918
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -48.637
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -479.683897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.683897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.877546 (E_RNA)
where:
Base-Base interactions energy: -351.296
where: short stacking energy: -141.997
Base-Backbone interact. energy: 0.178
local terms energy: -130.758844
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -21.609
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -37.014
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -421.204155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.204155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.731829 (E_RNA)
where:
Base-Base interactions energy: -284.498
where: short stacking energy: -113.115
Base-Backbone interact. energy: -0.591
local terms energy: -137.643163
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -32.704
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -25.939
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -423.890075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.890075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.152089 (E_RNA)
where:
Base-Base interactions energy: -298.868
where: short stacking energy: -125.808
Base-Backbone interact. energy: -0.668
local terms energy: -126.302117
where:
bonds (distance) C4'-P energy: -19.794
bonds (distance) P-C4' energy: -24.668
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -30.304
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -432.963076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.963076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.343278 (E_RNA)
where:
Base-Base interactions energy: -313.787
where: short stacking energy: -130.595
Base-Backbone interact. energy: -0.372
local terms energy: -119.184356
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -34.518
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -382.553548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.553548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.210821 (E_RNA)
where:
Base-Base interactions energy: -280.585
where: short stacking energy: -107.842
Base-Backbone interact. energy: -1.549
local terms energy: -103.077381
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -16.472
flat angles C4'-P-C4' energy: -22.365
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -18.957
Dist. restrs. and SS energy: 2.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -360.843798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.843798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.837275 (E_RNA)
where:
Base-Base interactions energy: -260.207
where: short stacking energy: -93.958
Base-Backbone interact. energy: -1.858
local terms energy: -102.771878
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -23.381
Dist. restrs. and SS energy: 3.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -541.728119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.728119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.273557 (E_RNA)
where:
Base-Base interactions energy: -379.417
where: short stacking energy: -158.081
Base-Backbone interact. energy: -0.165
local terms energy: -163.692133
where:
bonds (distance) C4'-P energy: -31.805
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -523.824835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.824835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.989708 (E_RNA)
where:
Base-Base interactions energy: -362.180
where: short stacking energy: -161.479
Base-Backbone interact. energy: -0.834
local terms energy: -161.163915
where:
bonds (distance) C4'-P energy: -26.828
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -50.028
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -471.704888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.704888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.319284 (E_RNA)
where:
Base-Base interactions energy: -331.394
where: short stacking energy: -131.335
Base-Backbone interact. energy: 1.256
local terms energy: -144.206800
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -34.002
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -427.319597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.319597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.497099 (E_RNA)
where:
Base-Base interactions energy: -297.703
where: short stacking energy: -116.988
Base-Backbone interact. energy: -0.932
local terms energy: -129.862528
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -29.516
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -435.486790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.486790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.999210 (E_RNA)
where:
Base-Base interactions energy: -303.360
where: short stacking energy: -132.502
Base-Backbone interact. energy: -0.018
local terms energy: -133.621353
where:
bonds (distance) C4'-P energy: -21.190
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -38.139
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -404.755023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.755023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.088011 (E_RNA)
where:
Base-Base interactions energy: -282.553
where: short stacking energy: -122.619
Base-Backbone interact. energy: -0.583
local terms energy: -125.952058
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -25.330
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -30.122
Dist. restrs. and SS energy: 4.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -390.785760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.785760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.715387 (E_RNA)
where:
Base-Base interactions energy: -271.258
where: short stacking energy: -110.979
Base-Backbone interact. energy: -1.278
local terms energy: -119.180010
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -24.294
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -25.860
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -339.135131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.135131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.893868 (E_RNA)
where:
Base-Base interactions energy: -238.903
where: short stacking energy: -81.569
Base-Backbone interact. energy: -1.150
local terms energy: -103.840981
where:
bonds (distance) C4'-P energy: -13.570
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -23.229
flat angles P-C4'-P energy: -15.866
tors. eta vs tors. theta energy: -19.693
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -550.246521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.246521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.712409 (E_RNA)
where:
Base-Base interactions energy: -389.579
where: short stacking energy: -155.054
Base-Backbone interact. energy: 2.005
local terms energy: -164.138701
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -48.339
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -517.204253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.204253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.548024 (E_RNA)
where:
Base-Base interactions energy: -357.531
where: short stacking energy: -160.010
Base-Backbone interact. energy: -0.001
local terms energy: -160.015924
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -467.331448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.961170 (E_RNA)
where:
Base-Base interactions energy: -336.980
where: short stacking energy: -138.433
Base-Backbone interact. energy: -0.870
local terms energy: -132.391175
where:
bonds (distance) C4'-P energy: -21.328
bonds (distance) P-C4' energy: -24.407
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -31.789
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -472.550196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.550196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.773613 (E_RNA)
where:
Base-Base interactions energy: -332.066
where: short stacking energy: -135.305
Base-Backbone interact. energy: -0.510
local terms energy: -140.197400
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -31.850
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -424.512248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.512248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.180289 (E_RNA)
where:
Base-Base interactions energy: -301.247
where: short stacking energy: -121.565
Base-Backbone interact. energy: -0.519
local terms energy: -124.414786
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -23.142
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -29.662
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -405.101953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.101953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.122194 (E_RNA)
where:
Base-Base interactions energy: -298.762
where: short stacking energy: -110.843
Base-Backbone interact. energy: -0.245
local terms energy: -108.114592
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -19.370
tors. eta vs tors. theta energy: -19.062
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -392.475918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.475918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.329352 (E_RNA)
where:
Base-Base interactions energy: -273.946
where: short stacking energy: -113.658
Base-Backbone interact. energy: -0.424
local terms energy: -120.531184
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -16.948
tors. eta vs tors. theta energy: -26.880
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -331.821106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.821106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.566417 (E_RNA)
where:
Base-Base interactions energy: -235.842
where: short stacking energy: -84.682
Base-Backbone interact. energy: 0.295
local terms energy: -99.430638
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -16.412
flat angles C4'-P-C4' energy: -19.371
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -19.396
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -547.797275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.797275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.690389 (E_RNA)
where:
Base-Base interactions energy: -392.645
where: short stacking energy: -157.728
Base-Backbone interact. energy: -0.005
local terms energy: -157.041034
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -17.917
tors. eta vs tors. theta energy: -48.106
Dist. restrs. and SS energy: 1.893 (S_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: 0.964286
Total energy: -528.054172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.054172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.284038 (E_RNA)
where:
Base-Base interactions energy: -373.349
where: short stacking energy: -160.788
Base-Backbone interact. energy: 0.722
local terms energy: -155.705463
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -35.873
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -49.837
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -487.144789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.144789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.610461 (E_RNA)
where:
Base-Base interactions energy: -354.693
where: short stacking energy: -144.348
Base-Backbone interact. energy: 0.190
local terms energy: -135.107419
where:
bonds (distance) C4'-P energy: -19.937
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -36.412
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -452.675394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.675394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.677520 (E_RNA)
where:
Base-Base interactions energy: -315.306
where: short stacking energy: -135.987
Base-Backbone interact. energy: -0.440
local terms energy: -137.931642
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -31.372
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -36.337
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -422.447592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.388323 (E_RNA)
where:
Base-Base interactions energy: -303.767
where: short stacking energy: -112.948
Base-Backbone interact. energy: -0.930
local terms energy: -118.691604
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: -20.146
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -390.672985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.672985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.976781 (E_RNA)
where:
Base-Base interactions energy: -280.133
where: short stacking energy: -114.301
Base-Backbone interact. energy: -0.936
local terms energy: -111.907698
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -17.668
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -27.780
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -360.188618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.188618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.407962 (E_RNA)
where:
Base-Base interactions energy: -262.764
where: short stacking energy: -95.770
Base-Backbone interact. energy: -1.065
local terms energy: -98.579215
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -19.762
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -17.060
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -396.220562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.220562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.753173 (E_RNA)
where:
Base-Base interactions energy: -280.265
where: short stacking energy: -113.765
Base-Backbone interact. energy: -0.597
local terms energy: -116.891575
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -26.934
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -551.317570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.317570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.626798 (E_RNA)
where:
Base-Base interactions energy: -394.165
where: short stacking energy: -156.939
Base-Backbone interact. energy: -0.092
local terms energy: -158.369335
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -44.548
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -519.411798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.411798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.746775 (E_RNA)
where:
Base-Base interactions energy: -368.028
where: short stacking energy: -160.150
Base-Backbone interact. energy: -0.596
local terms energy: -151.188964
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -46.307
Dist. restrs. and SS energy: 0.335 (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: 3
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -488.070133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.070133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.277022 (E_RNA)
where:
Base-Base interactions energy: -349.140
where: short stacking energy: -137.991
Base-Backbone interact. energy: 0.019
local terms energy: -140.155837
where:
bonds (distance) C4'-P energy: -20.657
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -38.907
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -434.494572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.494572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.488673 (E_RNA)
where:
Base-Base interactions energy: -315.337
where: short stacking energy: -121.349
Base-Backbone interact. energy: -0.091
local terms energy: -120.059968
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -20.273
flat angles C4'-P-C4' energy: -20.744
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -32.848
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -442.548752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.548752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.758234 (E_RNA)
where:
Base-Base interactions energy: -306.229
where: short stacking energy: -135.652
Base-Backbone interact. energy: -0.438
local terms energy: -137.091463
where:
bonds (distance) C4'-P energy: -21.245
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -34.240
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -353.415473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.415473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.541715 (E_RNA)
where:
Base-Base interactions energy: -260.408
where: short stacking energy: -100.949
Base-Backbone interact. energy: 1.755
local terms energy: -97.888218
where:
bonds (distance) C4'-P energy: -14.512
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -27.258
flat angles P-C4'-P energy: -16.930
tors. eta vs tors. theta energy: -12.579
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -378.307898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.307898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.773545 (E_RNA)
where:
Base-Base interactions energy: -279.468
where: short stacking energy: -111.715
Base-Backbone interact. energy: -1.055
local terms energy: -99.250397
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -23.624
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -20.735
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -374.544445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.526375 (E_RNA)
where:
Base-Base interactions energy: -261.062
where: short stacking energy: -117.244
Base-Backbone interact. energy: 1.475
local terms energy: -117.939784
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -28.886
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -520.952448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.952448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.046001 (E_RNA)
where:
Base-Base interactions energy: -370.348
where: short stacking energy: -153.638
Base-Backbone interact. energy: -0.045
local terms energy: -150.653216
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -531.019954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.019954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.254649 (E_RNA)
where:
Base-Base interactions energy: -386.352
where: short stacking energy: -155.237
Base-Backbone interact. energy: 0.731
local terms energy: -146.633236
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -42.457
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -484.346185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.346185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.044273 (E_RNA)
where:
Base-Base interactions energy: -343.495
where: short stacking energy: -133.237
Base-Backbone interact. energy: 0.434
local terms energy: -142.983168
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -34.759
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -442.544458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.544458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.476427 (E_RNA)
where:
Base-Base interactions energy: -322.797
where: short stacking energy: -123.747
Base-Backbone interact. energy: 0.457
local terms energy: -122.136032
where:
bonds (distance) C4'-P energy: -27.781
bonds (distance) P-C4' energy: -22.177
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -16.774
tors. eta vs tors. theta energy: -27.986
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -429.314400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.314400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.486712 (E_RNA)
where:
Base-Base interactions energy: -300.883
where: short stacking energy: -123.198
Base-Backbone interact. energy: -0.655
local terms energy: -128.948756
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -31.389
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -362.521115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.521115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.668613 (E_RNA)
where:
Base-Base interactions energy: -260.196
where: short stacking energy: -95.468
Base-Backbone interact. energy: -1.737
local terms energy: -105.735261
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -24.244
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -19.562
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -391.370860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.370860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.647598 (E_RNA)
where:
Base-Base interactions energy: -283.317
where: short stacking energy: -108.581
Base-Backbone interact. energy: -1.091
local terms energy: -108.239784
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -20.427
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -373.158401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.158401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.536561 (E_RNA)
where:
Base-Base interactions energy: -265.184
where: short stacking energy: -109.146
Base-Backbone interact. energy: 1.450
local terms energy: -114.801947
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -22.867
Dist. restrs. and SS energy: 5.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -538.043132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.043132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.421370 (E_RNA)
where:
Base-Base interactions energy: -379.831
where: short stacking energy: -161.556
Base-Backbone interact. energy: -0.083
local terms energy: -158.507632
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -46.257
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -486.363849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.363849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.443087 (E_RNA)
where:
Base-Base interactions energy: -342.855
where: short stacking energy: -143.770
Base-Backbone interact. energy: -0.053
local terms energy: -146.534169
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -36.996
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -37.727
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -529.711758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.711758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.132647 (E_RNA)
where:
Base-Base interactions energy: -375.341
where: short stacking energy: -154.325
Base-Backbone interact. energy: -0.402
local terms energy: -156.388927
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -442.371455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.371455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.404040 (E_RNA)
where:
Base-Base interactions energy: -326.253
where: short stacking energy: -123.400
Base-Backbone interact. energy: -0.388
local terms energy: -116.763420
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -28.739
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -427.226796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.226796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.796753 (E_RNA)
where:
Base-Base interactions energy: -304.241
where: short stacking energy: -124.890
Base-Backbone interact. energy: -0.453
local terms energy: -123.102547
where:
bonds (distance) C4'-P energy: -20.399
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -9.556
tors. eta vs tors. theta energy: -29.811
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -412.867551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.867551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.730695 (E_RNA)
where:
Base-Base interactions energy: -288.117
where: short stacking energy: -110.364
Base-Backbone interact. energy: -1.206
local terms energy: -124.407410
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -27.738
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -346.136194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.136194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.371806 (E_RNA)
where:
Base-Base interactions energy: -245.084
where: short stacking energy: -93.306
Base-Backbone interact. energy: -0.413
local terms energy: -107.874351
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -14.141
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -27.089
Dist. restrs. and SS energy: 7.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -391.893185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.893185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.789691 (E_RNA)
where:
Base-Base interactions energy: -264.779
where: short stacking energy: -97.192
Base-Backbone interact. energy: -1.765
local terms energy: -127.246206
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -19.426
tors. eta vs tors. theta energy: -24.051
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -521.525517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.525517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.764882 (E_RNA)
where:
Base-Base interactions energy: -370.841
where: short stacking energy: -158.620
Base-Backbone interact. energy: 0.672
local terms energy: -151.595547
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -48.239
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -480.421411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.421411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.613122 (E_RNA)
where:
Base-Base interactions energy: -336.727
where: short stacking energy: -142.334
Base-Backbone interact. energy: -0.834
local terms energy: -145.052006
where:
bonds (distance) C4'-P energy: -18.898
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -35.540
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -37.634
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -522.819649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.819649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.831706 (E_RNA)
where:
Base-Base interactions energy: -364.369
where: short stacking energy: -155.440
Base-Backbone interact. energy: -0.026
local terms energy: -159.436627
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -31.328
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -49.176
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -404.711552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.711552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.192530 (E_RNA)
where:
Base-Base interactions energy: -290.681
where: short stacking energy: -111.936
Base-Backbone interact. energy: -0.126
local terms energy: -115.385574
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -24.432
Dist. restrs. and SS energy: 1.481 (S_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: 472
Temperature: 1.157143
Total energy: -418.810899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.810899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.152630 (E_RNA)
where:
Base-Base interactions energy: -294.223
where: short stacking energy: -120.534
Base-Backbone interact. energy: -0.069
local terms energy: -124.860295
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -25.202
flat angles C4'-P-C4' energy: -20.865
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -30.588
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -415.432869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.317009 (E_RNA)
where:
Base-Base interactions energy: -296.840
where: short stacking energy: -126.061
Base-Backbone interact. energy: -0.452
local terms energy: -119.025113
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -28.909
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -343.506245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.506245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.921348 (E_RNA)
where:
Base-Base interactions energy: -240.807
where: short stacking energy: -86.061
Base-Backbone interact. energy: -0.882
local terms energy: -105.232384
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -18.752
Dist. restrs. and SS energy: 3.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -378.326323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.326323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.060330 (E_RNA)
where:
Base-Base interactions energy: -268.021
where: short stacking energy: -114.657
Base-Backbone interact. energy: 0.077
local terms energy: -114.116663
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -20.893
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -25.932
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -520.082515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.082515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.198476 (E_RNA)
where:
Base-Base interactions energy: -366.705
where: short stacking energy: -151.381
Base-Backbone interact. energy: -0.011
local terms energy: -153.482133
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -45.836
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -526.416984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.762107 (E_RNA)
where:
Base-Base interactions energy: -372.515
where: short stacking energy: -157.232
Base-Backbone interact. energy: 1.139
local terms energy: -156.386135
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -35.094
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -44.258
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -477.893300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.463775 (E_RNA)
where:
Base-Base interactions energy: -333.715
where: short stacking energy: -140.268
Base-Backbone interact. energy: -0.013
local terms energy: -145.735561
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -40.341
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -400.285213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.285213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.242601 (E_RNA)
where:
Base-Base interactions energy: -286.153
where: short stacking energy: -108.250
Base-Backbone interact. energy: -0.467
local terms energy: -114.622725
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -13.091
tors. eta vs tors. theta energy: -23.246
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -405.247373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.247373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.282917 (E_RNA)
where:
Base-Base interactions energy: -287.270
where: short stacking energy: -117.334
Base-Backbone interact. energy: -1.179
local terms energy: -117.833516
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -21.550
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -27.297
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -434.809305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.809305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.909315 (E_RNA)
where:
Base-Base interactions energy: -306.921
where: short stacking energy: -116.768
Base-Backbone interact. energy: -0.281
local terms energy: -127.707990
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -25.239
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -17.507
tors. eta vs tors. theta energy: -27.352
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -344.679328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.679328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.974234 (E_RNA)
where:
Base-Base interactions energy: -247.719
where: short stacking energy: -97.830
Base-Backbone interact. energy: 1.178
local terms energy: -99.433755
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -14.935
tors. eta vs tors. theta energy: -19.214
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -355.746231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.746231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.158058 (E_RNA)
where:
Base-Base interactions energy: -256.960
where: short stacking energy: -101.364
Base-Backbone interact. energy: -1.244
local terms energy: -102.954136
where:
bonds (distance) C4'-P energy: -29.843
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -21.460
flat angles P-C4'-P energy: -8.029
tors. eta vs tors. theta energy: -26.038
Dist. restrs. and SS energy: 5.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -533.963765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.963765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.026647 (E_RNA)
where:
Base-Base interactions energy: -379.801
where: short stacking energy: -156.330
Base-Backbone interact. energy: -0.688
local terms energy: -153.537397
where:
bonds (distance) C4'-P energy: -20.309
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -35.454
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -44.345
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -526.433188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.433188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.721809 (E_RNA)
where:
Base-Base interactions energy: -375.339
where: short stacking energy: -159.096
Base-Backbone interact. energy: -0.013
local terms energy: -152.370265
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -47.055
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -471.032868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.032868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.765955 (E_RNA)
where:
Base-Base interactions energy: -334.588
where: short stacking energy: -134.337
Base-Backbone interact. energy: -0.633
local terms energy: -138.544612
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -30.673
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -35.280
Dist. restrs. and SS energy: 2.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -411.034356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.034356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.544511 (E_RNA)
where:
Base-Base interactions energy: -295.799
where: short stacking energy: -114.783
Base-Backbone interact. energy: -0.581
local terms energy: -119.165256
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -31.575
flat angles C4'-P-C4' energy: -25.137
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -31.225
Dist. restrs. and SS energy: 4.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -449.198047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.198047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.591930 (E_RNA)
where:
Base-Base interactions energy: -324.833
where: short stacking energy: -128.915
Base-Backbone interact. energy: -0.145
local terms energy: -124.614083
where:
bonds (distance) C4'-P energy: -14.692
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -30.225
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -407.738069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.738069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.611638 (E_RNA)
where:
Base-Base interactions energy: -287.435
where: short stacking energy: -116.607
Base-Backbone interact. energy: -1.333
local terms energy: -119.843480
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -25.262
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -337.748132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.748132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.769176 (E_RNA)
where:
Base-Base interactions energy: -224.480
where: short stacking energy: -88.658
Base-Backbone interact. energy: -0.452
local terms energy: -123.836958
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -26.327
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -25.723
Dist. restrs. and SS energy: 11.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -327.755563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.755563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.498456 (E_RNA)
where:
Base-Base interactions energy: -241.730
where: short stacking energy: -92.060
Base-Backbone interact. energy: 3.933
local terms energy: -94.701972
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -19.648
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: -19.286
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -527.493642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.493642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.749647 (E_RNA)
where:
Base-Base interactions energy: -376.576
where: short stacking energy: -152.985
Base-Backbone interact. energy: -0.004
local terms energy: -151.169311
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -36.750
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -540.706606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.706606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.793808 (E_RNA)
where:
Base-Base interactions energy: -379.307
where: short stacking energy: -161.206
Base-Backbone interact. energy: -0.005
local terms energy: -162.481840
where:
bonds (distance) C4'-P energy: -29.403
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -467.446165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.396620 (E_RNA)
where:
Base-Base interactions energy: -336.287
where: short stacking energy: -136.362
Base-Backbone interact. energy: -0.129
local terms energy: -135.514772
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -33.149
Dist. restrs. and SS energy: 3.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -410.429121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.429121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.596233 (E_RNA)
where:
Base-Base interactions energy: -299.324
where: short stacking energy: -123.103
Base-Backbone interact. energy: 2.103
local terms energy: -115.375869
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -21.113
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -23.539
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -424.312099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.312099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.517141 (E_RNA)
where:
Base-Base interactions energy: -299.222
where: short stacking energy: -117.972
Base-Backbone interact. energy: -0.309
local terms energy: -124.986316
where:
bonds (distance) C4'-P energy: -23.940
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -17.744
tors. eta vs tors. theta energy: -28.438
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -410.864943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.864943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.953631 (E_RNA)
where:
Base-Base interactions energy: -282.959
where: short stacking energy: -115.281
Base-Backbone interact. energy: 0.643
local terms energy: -129.637076
where:
bonds (distance) C4'-P energy: -25.570
bonds (distance) P-C4' energy: -24.541
flat angles C4'-P-C4' energy: -28.639
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -29.901
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -370.083694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.083694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.429400 (E_RNA)
where:
Base-Base interactions energy: -265.426
where: short stacking energy: -111.816
Base-Backbone interact. energy: 0.158
local terms energy: -109.160922
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -27.974
Dist. restrs. and SS energy: 4.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -323.903893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.903893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.541412 (E_RNA)
where:
Base-Base interactions energy: -230.062
where: short stacking energy: -81.179
Base-Backbone interact. energy: -0.572
local terms energy: -93.906941
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -25.775
flat angles C4'-P-C4' energy: -22.903
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -13.522
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -534.461788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.461788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.018914 (E_RNA)
where:
Base-Base interactions energy: -373.929
where: short stacking energy: -158.962
Base-Backbone interact. energy: -0.004
local terms energy: -162.086165
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -45.059
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -519.016595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.016595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.148881 (E_RNA)
where:
Base-Base interactions energy: -366.166
where: short stacking energy: -161.256
Base-Backbone interact. energy: -0.758
local terms energy: -152.224261
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -405.336850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.336850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.928758 (E_RNA)
where:
Base-Base interactions energy: -287.247
where: short stacking energy: -101.360
Base-Backbone interact. energy: -0.530
local terms energy: -121.151849
where:
bonds (distance) C4'-P energy: -20.495
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -24.882
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -25.884
Dist. restrs. and SS energy: 3.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -452.702318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.702318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.302329 (E_RNA)
where:
Base-Base interactions energy: -322.245
where: short stacking energy: -128.988
Base-Backbone interact. energy: -0.143
local terms energy: -131.914309
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -35.111
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -430.314356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.314356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.153841 (E_RNA)
where:
Base-Base interactions energy: -302.070
where: short stacking energy: -113.433
Base-Backbone interact. energy: -0.147
local terms energy: -128.936617
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -22.560
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -29.588
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -421.986309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.986309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.190498 (E_RNA)
where:
Base-Base interactions energy: -319.713
where: short stacking energy: -132.226
Base-Backbone interact. energy: -0.721
local terms energy: -102.756253
where:
bonds (distance) C4'-P energy: -3.771
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -30.568
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -354.386596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.386596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.452166 (E_RNA)
where:
Base-Base interactions energy: -257.642
where: short stacking energy: -107.788
Base-Backbone interact. energy: -0.301
local terms energy: -97.509720
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -14.635
tors. eta vs tors. theta energy: -24.772
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -358.698629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.698629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.153188 (E_RNA)
where:
Base-Base interactions energy: -263.549
where: short stacking energy: -101.942
Base-Backbone interact. energy: -0.825
local terms energy: -97.779197
where:
bonds (distance) C4'-P energy: -19.834
bonds (distance) P-C4' energy: -19.013
flat angles C4'-P-C4' energy: -21.348
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -26.347
Dist. restrs. and SS energy: 3.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -538.817009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.817009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.365778 (E_RNA)
where:
Base-Base interactions energy: -387.976
where: short stacking energy: -152.349
Base-Backbone interact. energy: -0.005
local terms energy: -152.385085
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -45.924
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -513.543710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.543710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.620953 (E_RNA)
where:
Base-Base interactions energy: -355.134
where: short stacking energy: -145.514
Base-Backbone interact. energy: -0.001
local terms energy: -158.731381
where:
bonds (distance) C4'-P energy: -27.769
bonds (distance) P-C4' energy: -31.430
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -44.448
Dist. restrs. and SS energy: 0.077 (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: 4
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -452.879385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.879385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.360387 (E_RNA)
where:
Base-Base interactions energy: -323.734
where: short stacking energy: -129.796
Base-Backbone interact. energy: -0.220
local terms energy: -134.405753
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -32.805
Dist. restrs. and SS energy: 5.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -453.156901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.156901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.533446 (E_RNA)
where:
Base-Base interactions energy: -332.199
where: short stacking energy: -133.041
Base-Backbone interact. energy: 0.280
local terms energy: -124.614767
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -32.478
Dist. restrs. and SS energy: 3.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -432.163252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.163252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.359132 (E_RNA)
where:
Base-Base interactions energy: -304.728
where: short stacking energy: -124.795
Base-Backbone interact. energy: 0.569
local terms energy: -128.200307
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -33.991
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -428.390490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.390490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.053273 (E_RNA)
where:
Base-Base interactions energy: -300.478
where: short stacking energy: -121.561
Base-Backbone interact. energy: -0.177
local terms energy: -129.398481
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -29.753
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -374.786640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.786640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.125846 (E_RNA)
where:
Base-Base interactions energy: -255.117
where: short stacking energy: -101.927
Base-Backbone interact. energy: -0.236
local terms energy: -123.772946
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -25.782
Dist. restrs. and SS energy: 4.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -366.742176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.645717 (E_RNA)
where:
Base-Base interactions energy: -251.496
where: short stacking energy: -96.170
Base-Backbone interact. energy: -0.459
local terms energy: -118.691158
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -25.563
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -547.509792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.509792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.587243 (E_RNA)
where:
Base-Base interactions energy: -384.353
where: short stacking energy: -162.017
Base-Backbone interact. energy: -0.086
local terms energy: -163.148319
where:
bonds (distance) C4'-P energy: -28.826
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -33.805
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -43.798
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -537.761878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.761878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.013475 (E_RNA)
where:
Base-Base interactions energy: -381.482
where: short stacking energy: -158.924
Base-Backbone interact. energy: -0.692
local terms energy: -156.839652
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -26.082
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -443.139293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.139293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.316220 (E_RNA)
where:
Base-Base interactions energy: -320.740
where: short stacking energy: -130.577
Base-Backbone interact. energy: 0.073
local terms energy: -124.648723
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -22.849
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -32.125
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -447.508555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.508555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.304596 (E_RNA)
where:
Base-Base interactions energy: -316.564
where: short stacking energy: -128.687
Base-Backbone interact. energy: 0.024
local terms energy: -132.765188
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -26.620
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -443.957283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.957283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.195567 (E_RNA)
where:
Base-Base interactions energy: -315.938
where: short stacking energy: -132.790
Base-Backbone interact. energy: -0.532
local terms energy: -127.725909
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -21.883
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -36.971
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -428.642186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.535552 (E_RNA)
where:
Base-Base interactions energy: -295.267
where: short stacking energy: -122.938
Base-Backbone interact. energy: -0.213
local terms energy: -135.056368
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -31.262
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -360.932329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.932329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.506897 (E_RNA)
where:
Base-Base interactions energy: -261.180
where: short stacking energy: -109.453
Base-Backbone interact. energy: -0.554
local terms energy: -106.772693
where:
bonds (distance) C4'-P energy: -12.223
bonds (distance) P-C4' energy: -23.159
flat angles C4'-P-C4' energy: -23.516
flat angles P-C4'-P energy: -17.869
tors. eta vs tors. theta energy: -30.006
Dist. restrs. and SS energy: 7.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -347.052470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.052470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.538216 (E_RNA)
where:
Base-Base interactions energy: -239.651
where: short stacking energy: -92.232
Base-Backbone interact. energy: -1.303
local terms energy: -109.583596
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -22.103
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -17.622
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -540.888292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.888292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.144601 (E_RNA)
where:
Base-Base interactions energy: -378.460
where: short stacking energy: -150.829
Base-Backbone interact. energy: -0.438
local terms energy: -162.246963
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -32.379
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -42.779
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -536.237759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.237759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.400196 (E_RNA)
where:
Base-Base interactions energy: -383.631
where: short stacking energy: -162.421
Base-Backbone interact. energy: -0.023
local terms energy: -153.746403
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -45.351
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -467.501718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.501718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.908085 (E_RNA)
where:
Base-Base interactions energy: -329.015
where: short stacking energy: -129.088
Base-Backbone interact. energy: -0.024
local terms energy: -138.868498
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -28.018
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -452.401881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.401881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.749045 (E_RNA)
where:
Base-Base interactions energy: -325.300
where: short stacking energy: -135.691
Base-Backbone interact. energy: -0.166
local terms energy: -127.282496
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -37.647
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -432.396910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.396910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.454425 (E_RNA)
where:
Base-Base interactions energy: -301.558
where: short stacking energy: -119.675
Base-Backbone interact. energy: 1.051
local terms energy: -133.947702
where:
bonds (distance) C4'-P energy: -31.673
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -30.094
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -415.708214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.708214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.542379 (E_RNA)
where:
Base-Base interactions energy: -299.752
where: short stacking energy: -112.561
Base-Backbone interact. energy: 1.167
local terms energy: -118.957427
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -23.447
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -29.272
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -364.339492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.339492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.080441 (E_RNA)
where:
Base-Base interactions energy: -255.299
where: short stacking energy: -101.505
Base-Backbone interact. energy: -0.588
local terms energy: -109.193403
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -17.720
tors. eta vs tors. theta energy: -20.794
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -368.221495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.221495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.709408 (E_RNA)
where:
Base-Base interactions energy: -259.316
where: short stacking energy: -97.869
Base-Backbone interact. energy: -0.450
local terms energy: -115.942665
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -22.366
Dist. restrs. and SS energy: 7.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -530.856628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.856628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.254857 (E_RNA)
where:
Base-Base interactions energy: -389.928
where: short stacking energy: -169.779
Base-Backbone interact. energy: -0.002
local terms energy: -141.600258
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -527.045676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.045676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.409534 (E_RNA)
where:
Base-Base interactions energy: -373.301
where: short stacking energy: -162.620
Base-Backbone interact. energy: -0.002
local terms energy: -155.106561
where:
bonds (distance) C4'-P energy: -22.649
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -458.288955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.288955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.619300 (E_RNA)
where:
Base-Base interactions energy: -321.330
where: short stacking energy: -136.211
Base-Backbone interact. energy: -0.063
local terms energy: -137.226045
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -33.170
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -445.574532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.574532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.419813 (E_RNA)
where:
Base-Base interactions energy: -323.530
where: short stacking energy: -123.226
Base-Backbone interact. energy: 0.266
local terms energy: -125.154960
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -22.720
flat angles C4'-P-C4' energy: -24.351
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -36.537
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -438.903119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.903119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.698284 (E_RNA)
where:
Base-Base interactions energy: -309.884
where: short stacking energy: -126.571
Base-Backbone interact. energy: 1.294
local terms energy: -131.108438
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -34.080
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -412.470828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.470828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.517379 (E_RNA)
where:
Base-Base interactions energy: -285.293
where: short stacking energy: -109.792
Base-Backbone interact. energy: 2.554
local terms energy: -130.778241
where:
bonds (distance) C4'-P energy: -31.520
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -28.799
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -400.095153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.095153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.108703 (E_RNA)
where:
Base-Base interactions energy: -290.141
where: short stacking energy: -121.759
Base-Backbone interact. energy: -0.439
local terms energy: -112.528681
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -11.440
tors. eta vs tors. theta energy: -30.166
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -341.791091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.791091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.321140 (E_RNA)
where:
Base-Base interactions energy: -243.409
where: short stacking energy: -93.537
Base-Backbone interact. energy: -0.740
local terms energy: -103.171795
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -20.927
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -15.885
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -541.593960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.593960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.835051 (E_RNA)
where:
Base-Base interactions energy: -387.414
where: short stacking energy: -164.096
Base-Backbone interact. energy: -0.020
local terms energy: -154.400669
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -46.075
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -524.283573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.283573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.912449 (E_RNA)
where:
Base-Base interactions energy: -365.749
where: short stacking energy: -152.681
Base-Backbone interact. energy: -0.004
local terms energy: -160.159472
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -31.089
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -50.463
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -463.233846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.233846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.418647 (E_RNA)
where:
Base-Base interactions energy: -335.396
where: short stacking energy: -131.023
Base-Backbone interact. energy: -0.304
local terms energy: -127.718779
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -21.414
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -32.004
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -464.483069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.483069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.285261 (E_RNA)
where:
Base-Base interactions energy: -334.779
where: short stacking energy: -134.837
Base-Backbone interact. energy: -0.235
local terms energy: -130.271426
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -33.818
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -443.193924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.193924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.182622 (E_RNA)
where:
Base-Base interactions energy: -307.089
where: short stacking energy: -126.670
Base-Backbone interact. energy: -0.338
local terms energy: -138.755824
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -35.263
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -408.741082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.741082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.911499 (E_RNA)
where:
Base-Base interactions energy: -295.957
where: short stacking energy: -115.562
Base-Backbone interact. energy: -0.556
local terms energy: -115.398270
where:
bonds (distance) C4'-P energy: -20.300
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -24.513
Dist. restrs. and SS energy: 3.170 (S_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: 481
Temperature: 1.285714
Total energy: -406.687860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.687860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.847512 (E_RNA)
where:
Base-Base interactions energy: -293.449
where: short stacking energy: -125.602
Base-Backbone interact. energy: -1.441
local terms energy: -112.956770
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -21.517
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -32.515
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -344.325239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.325239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.519210 (E_RNA)
where:
Base-Base interactions energy: -255.780
where: short stacking energy: -103.827
Base-Backbone interact. energy: -1.614
local terms energy: -90.125117
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -19.383
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -18.895
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -540.267586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.267586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.140469 (E_RNA)
where:
Base-Base interactions energy: -379.147
where: short stacking energy: -157.551
Base-Backbone interact. energy: -0.014
local terms energy: -162.979551
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -533.026748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.026748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.156079 (E_RNA)
where:
Base-Base interactions energy: -375.859
where: short stacking energy: -158.633
Base-Backbone interact. energy: -0.002
local terms energy: -157.579359
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 0.129 (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: 4
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -455.047568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.047568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.399066 (E_RNA)
where:
Base-Base interactions energy: -336.250
where: short stacking energy: -125.923
Base-Backbone interact. energy: 1.780
local terms energy: -120.929462
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -28.416
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -444.592352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.592352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.507421 (E_RNA)
where:
Base-Base interactions energy: -319.586
where: short stacking energy: -129.103
Base-Backbone interact. energy: 0.986
local terms energy: -127.907611
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -29.931
Dist. restrs. and SS energy: 1.915 (S_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: 482
Temperature: 1.157143
Total energy: -421.684035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.684035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.354942 (E_RNA)
where:
Base-Base interactions energy: -299.538
where: short stacking energy: -126.918
Base-Backbone interact. energy: -0.568
local terms energy: -122.248958
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -29.831
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -413.868445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.868445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.963716 (E_RNA)
where:
Base-Base interactions energy: -293.818
where: short stacking energy: -109.876
Base-Backbone interact. energy: -1.788
local terms energy: -122.357771
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -21.836
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -24.905
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -404.299512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.299512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.068874 (E_RNA)
where:
Base-Base interactions energy: -289.945
where: short stacking energy: -117.622
Base-Backbone interact. energy: 0.636
local terms energy: -115.759896
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -30.631
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -328.596594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.596594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.361386 (E_RNA)
where:
Base-Base interactions energy: -238.266
where: short stacking energy: -88.094
Base-Backbone interact. energy: 0.458
local terms energy: -91.552869
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -14.645
flat angles C4'-P-C4' energy: -24.519
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -21.150
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -539.406767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.406767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.595708 (E_RNA)
where:
Base-Base interactions energy: -380.077
where: short stacking energy: -164.393
Base-Backbone interact. energy: -0.002
local terms energy: -160.516157
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -28.479
tors. eta vs tors. theta energy: -44.030
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -533.403311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.403311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.539873 (E_RNA)
where:
Base-Base interactions energy: -369.556
where: short stacking energy: -157.273
Base-Backbone interact. energy: -0.168
local terms energy: -163.816633
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -34.878
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -442.794362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.794362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.907969 (E_RNA)
where:
Base-Base interactions energy: -318.305
where: short stacking energy: -123.255
Base-Backbone interact. energy: -0.792
local terms energy: -123.811592
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -21.985
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -31.654
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -459.144069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.081039 (E_RNA)
where:
Base-Base interactions energy: -322.101
where: short stacking energy: -132.586
Base-Backbone interact. energy: 2.517
local terms energy: -140.497177
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -36.435
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -427.761543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.761543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.022072 (E_RNA)
where:
Base-Base interactions energy: -293.390
where: short stacking energy: -125.811
Base-Backbone interact. energy: -0.496
local terms energy: -135.135842
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -23.048
tors. eta vs tors. theta energy: -31.524
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -425.454588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.454588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.156071 (E_RNA)
where:
Base-Base interactions energy: -306.860
where: short stacking energy: -127.674
Base-Backbone interact. energy: -0.964
local terms energy: -118.331269
where:
bonds (distance) C4'-P energy: -7.262
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -28.181
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -34.209
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -411.763648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.763648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.621282 (E_RNA)
where:
Base-Base interactions energy: -294.396
where: short stacking energy: -115.852
Base-Backbone interact. energy: -0.866
local terms energy: -122.359692
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -27.515
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -26.430
Dist. restrs. and SS energy: 5.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -344.360110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.360110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.299191 (E_RNA)
where:
Base-Base interactions energy: -250.882
where: short stacking energy: -89.429
Base-Backbone interact. energy: -0.630
local terms energy: -93.787441
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -23.284
flat angles P-C4'-P energy: -15.455
tors. eta vs tors. theta energy: -18.625
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -528.688720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.688720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.811433 (E_RNA)
where:
Base-Base interactions energy: -374.039
where: short stacking energy: -163.211
Base-Backbone interact. energy: 0.531
local terms energy: -155.303386
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -32.690
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -45.416
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -528.842919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.842919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.089803 (E_RNA)
where:
Base-Base interactions energy: -368.379
where: short stacking energy: -159.255
Base-Backbone interact. energy: -0.976
local terms energy: -160.735226
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -45.759
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -454.884094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.884094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.299520 (E_RNA)
where:
Base-Base interactions energy: -318.567
where: short stacking energy: -130.825
Base-Backbone interact. energy: -0.439
local terms energy: -136.379779
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -36.614
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -420.550320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.550320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.028567 (E_RNA)
where:
Base-Base interactions energy: -305.504
where: short stacking energy: -114.179
Base-Backbone interact. energy: -1.238
local terms energy: -114.285863
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -16.501
flat angles C4'-P-C4' energy: -25.996
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -28.159
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -433.742006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.742006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.963195 (E_RNA)
where:
Base-Base interactions energy: -299.990
where: short stacking energy: -129.793
Base-Backbone interact. energy: 0.945
local terms energy: -135.917998
where:
bonds (distance) C4'-P energy: -22.639
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -25.842
tors. eta vs tors. theta energy: -32.330
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -438.947260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.947260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.901287 (E_RNA)
where:
Base-Base interactions energy: -308.195
where: short stacking energy: -122.434
Base-Backbone interact. energy: -0.760
local terms energy: -130.945928
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -20.868
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -31.223
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -351.051223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.051223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.741987 (E_RNA)
where:
Base-Base interactions energy: -244.759
where: short stacking energy: -94.624
Base-Backbone interact. energy: 2.237
local terms energy: -112.219900
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -25.190
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -23.925
Dist. restrs. and SS energy: 3.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -364.550034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.550034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.871792 (E_RNA)
where:
Base-Base interactions energy: -259.896
where: short stacking energy: -96.672
Base-Backbone interact. energy: 0.029
local terms energy: -107.005291
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -15.098
tors. eta vs tors. theta energy: -20.624
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -535.700433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.700433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.889457 (E_RNA)
where:
Base-Base interactions energy: -375.716
where: short stacking energy: -163.709
Base-Backbone interact. energy: -0.243
local terms energy: -159.930763
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -48.127
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -512.665729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.665729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.490299 (E_RNA)
where:
Base-Base interactions energy: -360.752
where: short stacking energy: -153.030
Base-Backbone interact. energy: -0.003
local terms energy: -152.735001
where:
bonds (distance) C4'-P energy: -29.822
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -42.799
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -470.834114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.834114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.034553 (E_RNA)
where:
Base-Base interactions energy: -346.008
where: short stacking energy: -139.777
Base-Backbone interact. energy: -0.322
local terms energy: -124.705079
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -31.870
flat angles P-C4'-P energy: -19.324
tors. eta vs tors. theta energy: -34.648
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -451.349295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.349295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.549392 (E_RNA)
where:
Base-Base interactions energy: -313.298
where: short stacking energy: -135.095
Base-Backbone interact. energy: -0.424
local terms energy: -138.826874
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -35.900
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -438.947071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.947071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.097690 (E_RNA)
where:
Base-Base interactions energy: -310.755
where: short stacking energy: -121.003
Base-Backbone interact. energy: -0.141
local terms energy: -128.201268
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -34.718
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -437.045158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.045158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.912302 (E_RNA)
where:
Base-Base interactions energy: -309.078
where: short stacking energy: -125.222
Base-Backbone interact. energy: -0.503
local terms energy: -128.330974
where:
bonds (distance) C4'-P energy: -23.049
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -23.888
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -33.148
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -345.481357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.481357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.444742 (E_RNA)
where:
Base-Base interactions energy: -249.514
where: short stacking energy: -91.445
Base-Backbone interact. energy: -0.661
local terms energy: -101.270653
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -14.758
tors. eta vs tors. theta energy: -18.724
Dist. restrs. and SS energy: 5.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -381.957360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.820221 (E_RNA)
where:
Base-Base interactions energy: -277.872
where: short stacking energy: -113.910
Base-Backbone interact. energy: 0.272
local terms energy: -105.220811
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -25.112
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -528.680389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.680389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.734761 (E_RNA)
where:
Base-Base interactions energy: -378.037
where: short stacking energy: -157.087
Base-Backbone interact. energy: -0.709
local terms energy: -149.988378
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -25.704
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -520.910387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.910387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.845350 (E_RNA)
where:
Base-Base interactions energy: -363.953
where: short stacking energy: -155.165
Base-Backbone interact. energy: -0.001
local terms energy: -157.890758
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -51.717
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -468.434943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.434943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.470353 (E_RNA)
where:
Base-Base interactions energy: -332.054
where: short stacking energy: -143.310
Base-Backbone interact. energy: -0.320
local terms energy: -138.095930
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -37.403
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -461.517585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.517585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.100726 (E_RNA)
where:
Base-Base interactions energy: -316.681
where: short stacking energy: -128.833
Base-Backbone interact. energy: -0.201
local terms energy: -145.218459
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -33.422
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -425.019830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.019830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.199565 (E_RNA)
where:
Base-Base interactions energy: -303.624
where: short stacking energy: -126.433
Base-Backbone interact. energy: -1.297
local terms energy: -121.278359
where:
bonds (distance) C4'-P energy: -19.547
bonds (distance) P-C4' energy: -21.537
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -29.240
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -413.723589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.723589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.979666 (E_RNA)
where:
Base-Base interactions energy: -282.080
where: short stacking energy: -107.248
Base-Backbone interact. energy: -0.163
local terms energy: -131.737344
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -33.242
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -364.607701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.607701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.679318 (E_RNA)
where:
Base-Base interactions energy: -261.843
where: short stacking energy: -102.373
Base-Backbone interact. energy: -0.881
local terms energy: -103.955230
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -19.361
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -333.930110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.930110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.156367 (E_RNA)
where:
Base-Base interactions energy: -241.009
where: short stacking energy: -88.073
Base-Backbone interact. energy: -0.370
local terms energy: -97.777311
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -22.834
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -11.850
tors. eta vs tors. theta energy: -21.493
Dist. restrs. and SS energy: 5.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -532.639388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.639388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.893311 (E_RNA)
where:
Base-Base interactions energy: -381.413
where: short stacking energy: -158.864
Base-Backbone interact. energy: -0.003
local terms energy: -151.478051
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -522.712410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.712410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.895243 (E_RNA)
where:
Base-Base interactions energy: -371.911
where: short stacking energy: -155.985
Base-Backbone interact. energy: 1.091
local terms energy: -153.075324
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -462.639283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.639283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.703709 (E_RNA)
where:
Base-Base interactions energy: -325.660
where: short stacking energy: -136.169
Base-Backbone interact. energy: -0.848
local terms energy: -138.196111
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -26.069
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -35.150
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -450.788465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.788465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.786846 (E_RNA)
where:
Base-Base interactions energy: -320.719
where: short stacking energy: -120.701
Base-Backbone interact. energy: -1.206
local terms energy: -130.861681
where:
bonds (distance) C4'-P energy: -29.930
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -23.824
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -29.335
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -455.016166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.016166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.041070 (E_RNA)
where:
Base-Base interactions energy: -329.823
where: short stacking energy: -128.481
Base-Backbone interact. energy: 0.151
local terms energy: -126.368762
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -25.300
flat angles C4'-P-C4' energy: -22.123
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -419.657983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.657983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.309751 (E_RNA)
where:
Base-Base interactions energy: -300.238
where: short stacking energy: -114.832
Base-Backbone interact. energy: -0.354
local terms energy: -119.717449
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -20.449
flat angles C4'-P-C4' energy: -24.437
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -35.262
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -375.754772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.754772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.517520 (E_RNA)
where:
Base-Base interactions energy: -268.183
where: short stacking energy: -113.049
Base-Backbone interact. energy: -0.826
local terms energy: -112.508961
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -23.375
flat angles P-C4'-P energy: -6.890
tors. eta vs tors. theta energy: -30.876
Dist. restrs. and SS energy: 5.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -343.215304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.215304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.444558 (E_RNA)
where:
Base-Base interactions energy: -239.076
where: short stacking energy: -89.183
Base-Backbone interact. energy: 0.917
local terms energy: -106.285379
where:
bonds (distance) C4'-P energy: -12.583
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -18.482
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -528.030374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.030374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.755158 (E_RNA)
where:
Base-Base interactions energy: -377.651
where: short stacking energy: -156.433
Base-Backbone interact. energy: -0.434
local terms energy: -151.670101
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -24.571
tors. eta vs tors. theta energy: -41.101
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -534.212249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.212249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.239461 (E_RNA)
where:
Base-Base interactions energy: -389.786
where: short stacking energy: -161.418
Base-Backbone interact. energy: -0.001
local terms energy: -144.451987
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -19.223
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -456.957479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.957479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.331805 (E_RNA)
where:
Base-Base interactions energy: -310.674
where: short stacking energy: -133.732
Base-Backbone interact. energy: -0.591
local terms energy: -147.067118
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -36.489
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -36.914
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -447.277551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.277551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.845758 (E_RNA)
where:
Base-Base interactions energy: -320.793
where: short stacking energy: -137.413
Base-Backbone interact. energy: 0.769
local terms energy: -127.821542
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -20.032
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -33.293
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -455.616358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.616358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.300782 (E_RNA)
where:
Base-Base interactions energy: -333.637
where: short stacking energy: -137.158
Base-Backbone interact. energy: -0.653
local terms energy: -122.668051
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -21.434
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -9.554
tors. eta vs tors. theta energy: -38.580
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -430.987801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.987801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.263892 (E_RNA)
where:
Base-Base interactions energy: -306.437
where: short stacking energy: -110.953
Base-Backbone interact. energy: -0.857
local terms energy: -123.970350
where:
bonds (distance) C4'-P energy: -23.187
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -22.377
flat angles P-C4'-P energy: -16.241
tors. eta vs tors. theta energy: -31.688
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -372.808273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.808273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.381353 (E_RNA)
where:
Base-Base interactions energy: -260.681
where: short stacking energy: -100.499
Base-Backbone interact. energy: -0.585
local terms energy: -116.115256
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -22.667
flat angles P-C4'-P energy: -15.812
tors. eta vs tors. theta energy: -25.775
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -339.366989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.366989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.619115 (E_RNA)
where:
Base-Base interactions energy: -242.603
where: short stacking energy: -97.247
Base-Backbone interact. energy: -0.461
local terms energy: -98.555533
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -17.689
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -24.721
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -532.659161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.659161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.551592 (E_RNA)
where:
Base-Base interactions energy: -372.530
where: short stacking energy: -152.552
Base-Backbone interact. energy: 0.797
local terms energy: -161.818285
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -33.489
flat angles C4'-P-C4' energy: -33.696
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -43.635
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -515.818250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.818250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.334749 (E_RNA)
where:
Base-Base interactions energy: -371.215
where: short stacking energy: -158.876
Base-Backbone interact. energy: -0.324
local terms energy: -145.467389
where:
bonds (distance) C4'-P energy: -21.683
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -47.556
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -434.246340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.246340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.145524 (E_RNA)
where:
Base-Base interactions energy: -297.072
where: short stacking energy: -128.806
Base-Backbone interact. energy: -0.474
local terms energy: -141.599718
where:
bonds (distance) C4'-P energy: -22.473
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -38.383
Dist. restrs. and SS energy: 4.899 (S_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: 489
Temperature: 1.092857
Total energy: -460.680024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.680024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.915659 (E_RNA)
where:
Base-Base interactions energy: -340.886
where: short stacking energy: -137.521
Base-Backbone interact. energy: 0.444
local terms energy: -122.518708
where:
bonds (distance) C4'-P energy: -29.938
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -27.442
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -35.711
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -437.585972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.585972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.750250 (E_RNA)
where:
Base-Base interactions energy: -310.765
where: short stacking energy: -125.824
Base-Backbone interact. energy: 2.235
local terms energy: -130.219896
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -25.338
flat angles P-C4'-P energy: -16.986
tors. eta vs tors. theta energy: -31.503
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -370.856265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.856265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.502040 (E_RNA)
where:
Base-Base interactions energy: -263.281
where: short stacking energy: -98.272
Base-Backbone interact. energy: 0.537
local terms energy: -109.758143
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -20.773
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -21.290
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -404.423274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.423274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.916156 (E_RNA)
where:
Base-Base interactions energy: -275.004
where: short stacking energy: -103.345
Base-Backbone interact. energy: -0.167
local terms energy: -129.745624
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -32.904
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -347.748717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.748717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.478260 (E_RNA)
where:
Base-Base interactions energy: -253.171
where: short stacking energy: -94.679
Base-Backbone interact. energy: 0.248
local terms energy: -99.555265
where:
bonds (distance) C4'-P energy: -23.831
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -12.981
tors. eta vs tors. theta energy: -22.837
Dist. restrs. and SS energy: 4.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -529.860818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.860818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.985023 (E_RNA)
where:
Base-Base interactions energy: -370.256
where: short stacking energy: -157.430
Base-Backbone interact. energy: 0.612
local terms energy: -160.341548
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -46.713
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -524.350457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.350457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.596092 (E_RNA)
where:
Base-Base interactions energy: -364.638
where: short stacking energy: -150.092
Base-Backbone interact. energy: -0.785
local terms energy: -160.173681
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -43.848
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -470.230480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.230480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.627678 (E_RNA)
where:
Base-Base interactions energy: -346.946
where: short stacking energy: -137.124
Base-Backbone interact. energy: 2.092
local terms energy: -125.774019
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -21.667
flat angles C4'-P-C4' energy: -25.768
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -36.933
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -436.714278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.714278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.673057 (E_RNA)
where:
Base-Base interactions energy: -301.176
where: short stacking energy: -124.855
Base-Backbone interact. energy: 0.644
local terms energy: -139.141073
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -27.411
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -434.433580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.433580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.106954 (E_RNA)
where:
Base-Base interactions energy: -301.501
where: short stacking energy: -122.357
Base-Backbone interact. energy: -0.234
local terms energy: -134.372608
where:
bonds (distance) C4'-P energy: -31.598
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -34.054
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -375.291313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.291313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.385401 (E_RNA)
where:
Base-Base interactions energy: -260.735
where: short stacking energy: -100.463
Base-Backbone interact. energy: 0.811
local terms energy: -120.462080
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -24.380
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -23.414
Dist. restrs. and SS energy: 5.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -383.108390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.108390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.924136 (E_RNA)
where:
Base-Base interactions energy: -268.694
where: short stacking energy: -109.173
Base-Backbone interact. energy: -0.621
local terms energy: -114.609317
where:
bonds (distance) C4'-P energy: -24.025
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -22.679
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -28.684
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -345.964038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.964038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.625735 (E_RNA)
where:
Base-Base interactions energy: -252.270
where: short stacking energy: -89.364
Base-Backbone interact. energy: -0.068
local terms energy: -96.287963
where:
bonds (distance) C4'-P energy: -22.005
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -25.112
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -20.080
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -540.259528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.259528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.452819 (E_RNA)
where:
Base-Base interactions energy: -382.958
where: short stacking energy: -159.684
Base-Backbone interact. energy: -0.963
local terms energy: -156.531804
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -45.983
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -471.277384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.277384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.773679 (E_RNA)
where:
Base-Base interactions energy: -338.978
where: short stacking energy: -134.300
Base-Backbone interact. energy: 1.384
local terms energy: -134.180140
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -39.429
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -502.780892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.780892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.065055 (E_RNA)
where:
Base-Base interactions energy: -350.695
where: short stacking energy: -143.975
Base-Backbone interact. energy: -0.648
local terms energy: -152.722057
where:
bonds (distance) C4'-P energy: -31.209
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -15.378
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -434.335712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.335712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.279013 (E_RNA)
where:
Base-Base interactions energy: -301.751
where: short stacking energy: -129.667
Base-Backbone interact. energy: -0.646
local terms energy: -133.882352
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -23.086
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -32.924
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -432.041439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.041439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.459990 (E_RNA)
where:
Base-Base interactions energy: -309.230
where: short stacking energy: -119.048
Base-Backbone interact. energy: -0.614
local terms energy: -123.615818
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -29.671
flat angles C4'-P-C4' energy: -21.002
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -30.599
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -406.153210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.153210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.082143 (E_RNA)
where:
Base-Base interactions energy: -278.714
where: short stacking energy: -117.995
Base-Backbone interact. energy: -0.223
local terms energy: -132.144255
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -26.404
Dist. restrs. and SS energy: 4.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -357.071626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.071626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.713470 (E_RNA)
where:
Base-Base interactions energy: -244.307
where: short stacking energy: -98.343
Base-Backbone interact. energy: 0.294
local terms energy: -118.700467
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -23.193
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -23.545
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -358.790142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.790142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.855493 (E_RNA)
where:
Base-Base interactions energy: -252.838
where: short stacking energy: -95.094
Base-Backbone interact. energy: -0.329
local terms energy: -108.688669
where:
bonds (distance) C4'-P energy: -16.853
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -20.253
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -532.023202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.023202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.737594 (E_RNA)
where:
Base-Base interactions energy: -377.599
where: short stacking energy: -154.615
Base-Backbone interact. energy: -0.040
local terms energy: -155.098236
where:
bonds (distance) C4'-P energy: -27.019
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -29.090
tors. eta vs tors. theta energy: -43.258
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -476.377823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.119663 (E_RNA)
where:
Base-Base interactions energy: -351.558
where: short stacking energy: -131.584
Base-Backbone interact. energy: 1.885
local terms energy: -127.768962
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -25.035
flat angles P-C4'-P energy: -16.960
tors. eta vs tors. theta energy: -31.614
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -493.431911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.431911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.295275 (E_RNA)
where:
Base-Base interactions energy: -353.768
where: short stacking energy: -151.560
Base-Backbone interact. energy: -0.176
local terms energy: -141.350908
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -433.188210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.188210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.868736 (E_RNA)
where:
Base-Base interactions energy: -305.781
where: short stacking energy: -131.876
Base-Backbone interact. energy: -0.428
local terms energy: -128.659693
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -24.512
flat angles P-C4'-P energy: -17.693
tors. eta vs tors. theta energy: -31.754
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -433.937254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.937254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.553106 (E_RNA)
where:
Base-Base interactions energy: -305.281
where: short stacking energy: -125.797
Base-Backbone interact. energy: 0.268
local terms energy: -129.540059
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -19.438
flat angles C4'-P-C4' energy: -30.602
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -28.984
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -398.621673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.621673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.345252 (E_RNA)
where:
Base-Base interactions energy: -274.280
where: short stacking energy: -113.429
Base-Backbone interact. energy: -0.573
local terms energy: -127.491577
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -24.864
flat angles C4'-P-C4' energy: -27.250
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -35.478
Dist. restrs. and SS energy: 3.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -366.495155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.495155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.375559 (E_RNA)
where:
Base-Base interactions energy: -247.967
where: short stacking energy: -89.131
Base-Backbone interact. energy: -0.668
local terms energy: -118.741054
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -17.978
tors. eta vs tors. theta energy: -22.163
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -347.840767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.840767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.381527 (E_RNA)
where:
Base-Base interactions energy: -255.151
where: short stacking energy: -93.065
Base-Backbone interact. energy: 0.769
local terms energy: -97.999413
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -21.390
flat angles C4'-P-C4' energy: -23.144
flat angles P-C4'-P energy: -7.519
tors. eta vs tors. theta energy: -19.242
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -539.972119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.972119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.367539 (E_RNA)
where:
Base-Base interactions energy: -386.396
where: short stacking energy: -156.712
Base-Backbone interact. energy: -1.306
local terms energy: -152.665173
where:
bonds (distance) C4'-P energy: -28.100
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -44.144
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -488.748652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.748652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.982237 (E_RNA)
where:
Base-Base interactions energy: -352.291
where: short stacking energy: -138.005
Base-Backbone interact. energy: -1.487
local terms energy: -137.204193
where:
bonds (distance) C4'-P energy: -34.365
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -25.161
flat angles P-C4'-P energy: -14.724
tors. eta vs tors. theta energy: -34.907
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -458.537179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.537179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.828689 (E_RNA)
where:
Base-Base interactions energy: -330.134
where: short stacking energy: -125.600
Base-Backbone interact. energy: -0.402
local terms energy: -128.292784
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -21.769
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -17.564
tors. eta vs tors. theta energy: -33.337
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -445.519371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.519371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.336700 (E_RNA)
where:
Base-Base interactions energy: -311.256
where: short stacking energy: -132.652
Base-Backbone interact. energy: -0.554
local terms energy: -137.527158
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -35.415
flat angles C4'-P-C4' energy: -27.602
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -33.934
Dist. restrs. and SS energy: 3.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -414.498186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.498186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.260369 (E_RNA)
where:
Base-Base interactions energy: -284.799
where: short stacking energy: -121.878
Base-Backbone interact. energy: -0.106
local terms energy: -131.355585
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -21.951
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -32.836
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -406.882457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.882457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.404403 (E_RNA)
where:
Base-Base interactions energy: -285.291
where: short stacking energy: -116.918
Base-Backbone interact. energy: -0.063
local terms energy: -129.050473
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -24.732
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -34.168
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -359.426517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.426517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.083081 (E_RNA)
where:
Base-Base interactions energy: -261.506
where: short stacking energy: -97.351
Base-Backbone interact. energy: -0.263
local terms energy: -101.313983
where:
bonds (distance) C4'-P energy: -12.782
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -26.911
flat angles P-C4'-P energy: -15.011
tors. eta vs tors. theta energy: -19.148
Dist. restrs. and SS energy: 3.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -401.371269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.371269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.468129 (E_RNA)
where:
Base-Base interactions energy: -279.939
where: short stacking energy: -112.196
Base-Backbone interact. energy: 0.944
local terms energy: -125.472600
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -24.832
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -28.465
Dist. restrs. and SS energy: 3.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -543.147796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.147796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.475930 (E_RNA)
where:
Base-Base interactions energy: -383.658
where: short stacking energy: -154.722
Base-Backbone interact. energy: -0.048
local terms energy: -159.769764
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -31.958
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -44.305
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -489.697479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.697479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.072835 (E_RNA)
where:
Base-Base interactions energy: -341.737
where: short stacking energy: -154.152
Base-Backbone interact. energy: -0.187
local terms energy: -150.149643
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -20.708
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -458.120634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.120634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.303176 (E_RNA)
where:
Base-Base interactions energy: -330.617
where: short stacking energy: -121.874
Base-Backbone interact. energy: 1.128
local terms energy: -128.814492
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -27.714
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -456.577284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.577284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.418804 (E_RNA)
where:
Base-Base interactions energy: -315.942
where: short stacking energy: -132.902
Base-Backbone interact. energy: -0.197
local terms energy: -141.280668
where:
bonds (distance) C4'-P energy: -21.899
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -31.410
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -436.920649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.920649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.620878 (E_RNA)
where:
Base-Base interactions energy: -312.723
where: short stacking energy: -125.453
Base-Backbone interact. energy: -0.584
local terms energy: -124.314174
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -37.869
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -406.516555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.516555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.830148 (E_RNA)
where:
Base-Base interactions energy: -285.680
where: short stacking energy: -120.765
Base-Backbone interact. energy: 0.032
local terms energy: -123.182183
where:
bonds (distance) C4'-P energy: -9.415
bonds (distance) P-C4' energy: -32.169
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -31.658
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -369.199958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.199958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.554159 (E_RNA)
where:
Base-Base interactions energy: -255.569
where: short stacking energy: -104.013
Base-Backbone interact. energy: -0.635
local terms energy: -114.350486
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -27.962
flat angles P-C4'-P energy: -16.373
tors. eta vs tors. theta energy: -21.863
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -325.055584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.055584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.033391 (E_RNA)
where:
Base-Base interactions energy: -234.780
where: short stacking energy: -92.387
Base-Backbone interact. energy: -0.704
local terms energy: -93.549115
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -20.053
flat angles P-C4'-P energy: -11.679
tors. eta vs tors. theta energy: -21.081
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -533.415586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.933919 (E_RNA)
where:
Base-Base interactions energy: -370.774
where: short stacking energy: -155.937
Base-Backbone interact. energy: -0.658
local terms energy: -162.867443
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -33.862
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -44.393
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -507.220131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.220131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.878613 (E_RNA)
where:
Base-Base interactions energy: -355.243
where: short stacking energy: -151.984
Base-Backbone interact. energy: -0.045
local terms energy: -154.591200
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -44.778
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -435.708519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.708519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.928094 (E_RNA)
where:
Base-Base interactions energy: -310.005
where: short stacking energy: -126.360
Base-Backbone interact. energy: 4.971
local terms energy: -130.893281
where:
bonds (distance) C4'-P energy: -31.450
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -31.361
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -464.778227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.778227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.995624 (E_RNA)
where:
Base-Base interactions energy: -325.325
where: short stacking energy: -133.907
Base-Backbone interact. energy: -0.776
local terms energy: -138.894364
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -37.901
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -434.651717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.651717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.699174 (E_RNA)
where:
Base-Base interactions energy: -306.405
where: short stacking energy: -128.325
Base-Backbone interact. energy: -0.413
local terms energy: -129.880956
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -34.313
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -373.726524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.726524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.410949 (E_RNA)
where:
Base-Base interactions energy: -253.034
where: short stacking energy: -103.177
Base-Backbone interact. energy: -0.428
local terms energy: -123.949594
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -25.128
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -417.892104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.892104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.035969 (E_RNA)
where:
Base-Base interactions energy: -299.197
where: short stacking energy: -125.319
Base-Backbone interact. energy: 1.075
local terms energy: -127.914149
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 8.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -329.296240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.296240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.714273 (E_RNA)
where:
Base-Base interactions energy: -228.440
where: short stacking energy: -86.948
Base-Backbone interact. energy: -0.860
local terms energy: -104.414093
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -20.100
flat angles C4'-P-C4' energy: -22.035
flat angles P-C4'-P energy: -15.947
tors. eta vs tors. theta energy: -20.405
Dist. restrs. and SS energy: 4.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -534.531591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.705753 (E_RNA)
where:
Base-Base interactions energy: -378.075
where: short stacking energy: -160.493
Base-Backbone interact. energy: -0.103
local terms energy: -157.136880
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -31.882
flat angles C4'-P-C4' energy: -35.593
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -44.466
Dist. restrs. and SS energy: 0.174 (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: 6
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -512.469362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.469362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.989510 (E_RNA)
where:
Base-Base interactions energy: -373.487
where: short stacking energy: -156.444
Base-Backbone interact. energy: 0.663
local terms energy: -144.211186
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -29.291
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -41.691
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -464.125396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.125396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.470954 (E_RNA)
where:
Base-Base interactions energy: -333.695
where: short stacking energy: -147.057
Base-Backbone interact. energy: -0.787
local terms energy: -129.989188
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -16.316
tors. eta vs tors. theta energy: -36.373
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -434.142901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.475026 (E_RNA)
where:
Base-Base interactions energy: -305.538
where: short stacking energy: -123.567
Base-Backbone interact. energy: -1.148
local terms energy: -127.788284
where:
bonds (distance) C4'-P energy: -23.393
bonds (distance) P-C4' energy: -30.464
flat angles C4'-P-C4' energy: -22.959
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -33.421
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -437.067062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.067062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.710841 (E_RNA)
where:
Base-Base interactions energy: -305.816
where: short stacking energy: -126.793
Base-Backbone interact. energy: -0.393
local terms energy: -131.501503
where:
bonds (distance) C4'-P energy: -19.945
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -36.489
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -390.581435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.805278 (E_RNA)
where:
Base-Base interactions energy: -269.554
where: short stacking energy: -95.451
Base-Backbone interact. energy: -0.641
local terms energy: -124.610405
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -20.110
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -417.592257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.592257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.626975 (E_RNA)
where:
Base-Base interactions energy: -290.478
where: short stacking energy: -116.327
Base-Backbone interact. energy: -0.548
local terms energy: -129.601250
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -26.734
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -33.584
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -335.304266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.304266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.409077 (E_RNA)
where:
Base-Base interactions energy: -245.463
where: short stacking energy: -92.981
Base-Backbone interact. energy: -0.793
local terms energy: -93.152516
where:
bonds (distance) C4'-P energy: -19.734
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -14.620
flat angles P-C4'-P energy: -11.121
tors. eta vs tors. theta energy: -21.363
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -526.199980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.199980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.235962 (E_RNA)
where:
Base-Base interactions energy: -373.271
where: short stacking energy: -158.386
Base-Backbone interact. energy: -0.086
local terms energy: -153.521257
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -500.892230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.892230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.044408 (E_RNA)
where:
Base-Base interactions energy: -352.683
where: short stacking energy: -150.795
Base-Backbone interact. energy: -0.584
local terms energy: -149.777893
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -473.574925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.574925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.790416 (E_RNA)
where:
Base-Base interactions energy: -335.901
where: short stacking energy: -147.409
Base-Backbone interact. energy: -0.191
local terms energy: -137.698445
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -37.922
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -446.330528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.330528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.663273 (E_RNA)
where:
Base-Base interactions energy: -316.705
where: short stacking energy: -122.904
Base-Backbone interact. energy: -0.173
local terms energy: -129.785031
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -33.028
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -424.084072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.084072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.232436 (E_RNA)
where:
Base-Base interactions energy: -304.012
where: short stacking energy: -127.311
Base-Backbone interact. energy: 0.743
local terms energy: -121.963484
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -22.698
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -28.560
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -400.431090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.431090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.918413 (E_RNA)
where:
Base-Base interactions energy: -287.743
where: short stacking energy: -116.824
Base-Backbone interact. energy: -0.976
local terms energy: -115.199085
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -24.314
flat angles P-C4'-P energy: -14.243
tors. eta vs tors. theta energy: -35.010
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -381.038873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.462343 (E_RNA)
where:
Base-Base interactions energy: -268.225
where: short stacking energy: -100.181
Base-Backbone interact. energy: -0.625
local terms energy: -115.611361
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -22.481
Dist. restrs. and SS energy: 3.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -345.748387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.748387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.009951 (E_RNA)
where:
Base-Base interactions energy: -246.623
where: short stacking energy: -109.920
Base-Backbone interact. energy: 4.049
local terms energy: -111.436930
where:
bonds (distance) C4'-P energy: -15.743
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -24.797
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -29.816
Dist. restrs. and SS energy: 8.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -528.192002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.192002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.459650 (E_RNA)
where:
Base-Base interactions energy: -377.903
where: short stacking energy: -154.665
Base-Backbone interact. energy: 0.324
local terms energy: -150.880803
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -502.497750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.497750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.974635 (E_RNA)
where:
Base-Base interactions energy: -363.769
where: short stacking energy: -148.870
Base-Backbone interact. energy: -1.455
local terms energy: -141.481803
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -40.142
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -448.163305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.163305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.760164 (E_RNA)
where:
Base-Base interactions energy: -323.686
where: short stacking energy: -124.172
Base-Backbone interact. energy: 0.190
local terms energy: -125.263863
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -25.274
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -454.507017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.507017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.902924 (E_RNA)
where:
Base-Base interactions energy: -317.939
where: short stacking energy: -123.773
Base-Backbone interact. energy: -0.125
local terms energy: -136.839185
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -27.126
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -35.151
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -411.800585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.800585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.472525 (E_RNA)
where:
Base-Base interactions energy: -279.801
where: short stacking energy: -113.238
Base-Backbone interact. energy: -1.236
local terms energy: -132.435903
where:
bonds (distance) C4'-P energy: -22.797
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -29.710
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -396.053192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.053192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.323118 (E_RNA)
where:
Base-Base interactions energy: -278.725
where: short stacking energy: -111.039
Base-Backbone interact. energy: 1.871
local terms energy: -121.469323
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -22.764
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -27.397
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -345.476738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.476738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.269890 (E_RNA)
where:
Base-Base interactions energy: -248.727
where: short stacking energy: -91.205
Base-Backbone interact. energy: -0.279
local terms energy: -98.263956
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -24.150
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -16.550
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -363.174014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.174014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.890884 (E_RNA)
where:
Base-Base interactions energy: -255.711
where: short stacking energy: -100.865
Base-Backbone interact. energy: -0.668
local terms energy: -107.511633
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -15.017
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -19.516
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -526.025103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.025103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.176424 (E_RNA)
where:
Base-Base interactions energy: -382.314
where: short stacking energy: -158.726
Base-Backbone interact. energy: -0.107
local terms energy: -143.755982
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -18.037
tors. eta vs tors. theta energy: -46.794
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -503.452467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.452467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.756722 (E_RNA)
where:
Base-Base interactions energy: -358.206
where: short stacking energy: -147.376
Base-Backbone interact. energy: 0.845
local terms energy: -147.506885
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -20.073
tors. eta vs tors. theta energy: -40.799
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -450.961611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.961611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.212254 (E_RNA)
where:
Base-Base interactions energy: -319.851
where: short stacking energy: -128.433
Base-Backbone interact. energy: -0.245
local terms energy: -131.285036
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -25.658
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -34.027
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -451.359255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.359255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.685555 (E_RNA)
where:
Base-Base interactions energy: -324.527
where: short stacking energy: -122.904
Base-Backbone interact. energy: 2.545
local terms energy: -129.705854
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -21.781
flat angles P-C4'-P energy: -16.250
tors. eta vs tors. theta energy: -35.054
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -471.259632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.259632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.643598 (E_RNA)
where:
Base-Base interactions energy: -331.463
where: short stacking energy: -134.807
Base-Backbone interact. energy: -0.378
local terms energy: -139.803333
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -36.825
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -410.180796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.180796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.099779 (E_RNA)
where:
Base-Base interactions energy: -284.671
where: short stacking energy: -110.694
Base-Backbone interact. energy: -1.353
local terms energy: -128.075487
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -22.872
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -32.180
Dist. restrs. and SS energy: 3.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -360.905132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.905132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.421044 (E_RNA)
where:
Base-Base interactions energy: -261.636
where: short stacking energy: -86.017
Base-Backbone interact. energy: -0.154
local terms energy: -101.630565
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -18.422
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -17.665
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -354.846359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.846359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.611976 (E_RNA)
where:
Base-Base interactions energy: -253.866
where: short stacking energy: -88.031
Base-Backbone interact. energy: 1.792
local terms energy: -108.538241
where:
bonds (distance) C4'-P energy: -20.661
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -19.870
flat angles P-C4'-P energy: -15.025
tors. eta vs tors. theta energy: -21.564
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -532.987985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.987985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.475007 (E_RNA)
where:
Base-Base interactions energy: -380.258
where: short stacking energy: -154.712
Base-Backbone interact. energy: -0.391
local terms energy: -152.825275
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -512.728817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.728817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.460064 (E_RNA)
where:
Base-Base interactions energy: -372.284
where: short stacking energy: -154.365
Base-Backbone interact. energy: -0.100
local terms energy: -142.075343
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -43.284
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -452.967003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.110300 (E_RNA)
where:
Base-Base interactions energy: -325.955
where: short stacking energy: -126.997
Base-Backbone interact. energy: 2.213
local terms energy: -129.368560
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -22.019
flat angles C4'-P-C4' energy: -24.491
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -32.550
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -436.368890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.926813 (E_RNA)
where:
Base-Base interactions energy: -314.127
where: short stacking energy: -126.928
Base-Backbone interact. energy: -0.219
local terms energy: -123.581351
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -26.828
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -32.087
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -419.913705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.913705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.817334 (E_RNA)
where:
Base-Base interactions energy: -293.795
where: short stacking energy: -122.973
Base-Backbone interact. energy: -0.518
local terms energy: -130.503631
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -26.545
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -29.500
Dist. restrs. and SS energy: 4.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -444.283869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.283869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.008887 (E_RNA)
where:
Base-Base interactions energy: -316.713
where: short stacking energy: -133.756
Base-Backbone interact. energy: -0.232
local terms energy: -128.063908
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -20.905
flat angles C4'-P-C4' energy: -25.414
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -36.694
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -344.332887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.332887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.572201 (E_RNA)
where:
Base-Base interactions energy: -242.986
where: short stacking energy: -93.199
Base-Backbone interact. energy: 0.097
local terms energy: -107.683173
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -19.863
Dist. restrs. and SS energy: 6.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -322.074469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.074469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.368909 (E_RNA)
where:
Base-Base interactions energy: -223.167
where: short stacking energy: -83.243
Base-Backbone interact. energy: 1.149
local terms energy: -105.350537
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -16.015
tors. eta vs tors. theta energy: -12.651
Dist. restrs. and SS energy: 5.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -530.490895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.490895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.651966 (E_RNA)
where:
Base-Base interactions energy: -377.294
where: short stacking energy: -150.839
Base-Backbone interact. energy: -0.138
local terms energy: -153.219794
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -32.488
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -19.974
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -509.123070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.496042 (E_RNA)
where:
Base-Base interactions energy: -359.833
where: short stacking energy: -154.816
Base-Backbone interact. energy: -0.373
local terms energy: -150.394423
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -44.021
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -452.492693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.492693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.088326 (E_RNA)
where:
Base-Base interactions energy: -326.219
where: short stacking energy: -132.374
Base-Backbone interact. energy: -0.667
local terms energy: -126.202992
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -25.775
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -31.981
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -470.160569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.160569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.458626 (E_RNA)
where:
Base-Base interactions energy: -334.164
where: short stacking energy: -130.428
Base-Backbone interact. energy: -0.221
local terms energy: -137.087519
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -34.092
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -433.977866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.977866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.372250 (E_RNA)
where:
Base-Base interactions energy: -298.341
where: short stacking energy: -129.035
Base-Backbone interact. energy: -0.373
local terms energy: -136.658002
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -32.192
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -27.647
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -446.918096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.918096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.303065 (E_RNA)
where:
Base-Base interactions energy: -318.595
where: short stacking energy: -132.647
Base-Backbone interact. energy: 0.033
local terms energy: -128.740373
where:
bonds (distance) C4'-P energy: -23.012
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -33.380
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -368.510552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.510552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.153473 (E_RNA)
where:
Base-Base interactions energy: -256.475
where: short stacking energy: -106.440
Base-Backbone interact. energy: -0.760
local terms energy: -113.918882
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -22.836
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -23.963
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -331.845900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.845900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.549430 (E_RNA)
where:
Base-Base interactions energy: -232.141
where: short stacking energy: -82.680
Base-Backbone interact. energy: -1.805
local terms energy: -102.602638
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -24.597
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -18.287
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
replica 7 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 2453204
moves confirmed later: 2696292
all moves confirmed: 5149496
percent of confirmed moves: 6.436870
current total energy: -484.793801
recalc. total energy: -484.793801
replica 6 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 2014574
moves confirmed later: 2169324
all moves confirmed: 4183898
percent of confirmed moves: 5.229872
current total energy: -461.154861
recalc. total energy: -461.154861
replica 5 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 2736416
moves confirmed later: 3059977
all moves confirmed: 5796393
percent of confirmed moves: 7.245491
current total energy: -413.784010
recalc. total energy: -413.784010
replica 3 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 2367614
moves confirmed later: 2609527
all moves confirmed: 4977141
percent of confirmed moves: 6.221426
current total energy: -438.562498
recalc. total energy: -438.562498
replica 1 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 2156283
moves confirmed later: 2352979
all moves confirmed: 4509262
percent of confirmed moves: 5.636577
current total energy: -425.425475
recalc. total energy: -425.425475
replica 8 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 2371378
moves confirmed later: 2671022
all moves confirmed: 5042400
percent of confirmed moves: 6.303000
current total energy: -376.421449
recalc. total energy: -376.421449
replica 2 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 2875495
moves confirmed later: 3254083
all moves confirmed: 6129578
percent of confirmed moves: 7.661973
current total energy: -268.278210
recalc. total energy: -268.278210
replica 4 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 2851631
moves confirmed later: 3204470
all moves confirmed: 6056101
percent of confirmed moves: 7.570126
current total energy: -314.902533
recalc. total energy: -314.902533
out arg RESULTS//1/4f8u-957d1c3e_01
Time of doing 800000 iterations: 558.926 seconds