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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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/Two-chained_RNA-36ea96e7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-36ea96e7/inputs/seq.fa: 2
curr_seq: _GCGUCACACCGGUGAAGUCGC_
curr_seq: _GCGUCACACCGGUGAAGUCGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCGUCACACCGGUGAAGUCGC
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 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((.(.((((((((..((..._
chain: 2: _))....))))))))..).)))_
nucl1: 17, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 16, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 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: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 443.498625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 443.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.469114 (E_RNA)
where:
Base-Base interactions energy: -2.945
where: short stacking energy: -2.945
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 540.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.746 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -182.008037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.008037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.003694 (E_RNA)
where:
Base-Base interactions energy: -106.738
where: short stacking energy: -91.793
Base-Backbone interact. energy: -0.163
local terms energy: -121.102858
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -22.979
Dist. restrs. and SS energy: 45.996 (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: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -216.468766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.468766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.039499 (E_RNA)
where:
Base-Base interactions energy: -111.145
where: short stacking energy: -78.871
Base-Backbone interact. energy: -0.073
local terms energy: -125.234001
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -16.446
Dist. restrs. and SS energy: 19.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -150.140389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.140389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.731546 (E_RNA)
where:
Base-Base interactions energy: -88.964
where: short stacking energy: -64.208
Base-Backbone interact. energy: 0.237
local terms energy: -107.480264
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -18.012
Dist. restrs. and SS energy: 45.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -219.749264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.749264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.275928 (E_RNA)
where:
Base-Base interactions energy: -143.625
where: short stacking energy: -72.637
Base-Backbone interact. energy: -0.069
local terms energy: -85.855571
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -17.587
flat angles C4'-P-C4' energy: -19.084
flat angles P-C4'-P energy: -8.490
tors. eta vs tors. theta energy: -18.160
Dist. restrs. and SS energy: 9.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -155.185933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.185933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.177157 (E_RNA)
where:
Base-Base interactions energy: -76.260
where: short stacking energy: -51.308
Base-Backbone interact. energy: -0.336
local terms energy: -98.580323
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -9.629
tors. eta vs tors. theta energy: -14.230
Dist. restrs. and SS energy: 19.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -134.517199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.517199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.916929 (E_RNA)
where:
Base-Base interactions energy: -74.456
where: short stacking energy: -44.286
Base-Backbone interact. energy: -0.355
local terms energy: -97.404094
where:
bonds (distance) C4'-P energy: -26.759
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -9.486
tors. eta vs tors. theta energy: -7.299
Dist. restrs. and SS energy: 37.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -150.718312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.718312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.133900 (E_RNA)
where:
Base-Base interactions energy: -87.367
where: short stacking energy: -42.241
Base-Backbone interact. energy: -0.324
local terms energy: -81.874995
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -19.754
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -0.179
Dist. restrs. and SS energy: 14.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.432 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -125.938392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.938392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.101297 (E_RNA)
where:
Base-Base interactions energy: -69.600
where: short stacking energy: -33.156
Base-Backbone interact. energy: -0.409
local terms energy: -90.361859
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -15.953
flat angles P-C4'-P energy: -7.829
tors. eta vs tors. theta energy: -4.806
Dist. restrs. and SS energy: 34.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -242.859554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.859554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.327506 (E_RNA)
where:
Base-Base interactions energy: -154.036
where: short stacking energy: -89.992
Base-Backbone interact. energy: -0.260
local terms energy: -116.727998
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -17.345
Dist. restrs. and SS energy: 27.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -211.010916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.010916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.311826 (E_RNA)
where:
Base-Base interactions energy: -112.229
where: short stacking energy: -77.896
Base-Backbone interact. energy: -0.400
local terms energy: -119.228597
where:
bonds (distance) C4'-P energy: -33.321
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -17.582
Dist. restrs. and SS energy: 18.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -223.188647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.188647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.887339 (E_RNA)
where:
Base-Base interactions energy: -135.180
where: short stacking energy: -79.641
Base-Backbone interact. energy: -0.065
local terms energy: -113.785796
where:
bonds (distance) C4'-P energy: -23.798
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -15.323
tors. eta vs tors. theta energy: -23.907
Dist. restrs. and SS energy: 25.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -227.438648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.438648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.017279 (E_RNA)
where:
Base-Base interactions energy: -146.142
where: short stacking energy: -62.853
Base-Backbone interact. energy: -0.279
local terms energy: -90.597041
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -22.198
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: 9.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -187.685526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.685526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.078323 (E_RNA)
where:
Base-Base interactions energy: -108.029
where: short stacking energy: -45.686
Base-Backbone interact. energy: -0.776
local terms energy: -94.877052
where:
bonds (distance) C4'-P energy: -17.341
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -6.139
Dist. restrs. and SS energy: 14.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -225.199083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.199083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.352084 (E_RNA)
where:
Base-Base interactions energy: -143.299
where: short stacking energy: -49.724
Base-Backbone interact. energy: -0.179
local terms energy: -88.581951
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -23.190
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -3.428
Dist. restrs. and SS energy: 6.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -157.978779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.978779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.490778 (E_RNA)
where:
Base-Base interactions energy: -86.859
where: short stacking energy: -44.920
Base-Backbone interact. energy: -0.311
local terms energy: -88.669578
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -15.786
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -13.073
Dist. restrs. and SS energy: 12.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.350 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -210.731606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.731606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.910808 (E_RNA)
where:
Base-Base interactions energy: -142.140
where: short stacking energy: -70.161
Base-Backbone interact. energy: -0.158
local terms energy: -84.613634
where:
bonds (distance) C4'-P energy: -18.856
bonds (distance) P-C4' energy: -17.260
flat angles C4'-P-C4' energy: -24.081
flat angles P-C4'-P energy: -7.688
tors. eta vs tors. theta energy: -16.729
Dist. restrs. and SS energy: 16.179 (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: 4
Temperature: 0.900000
Total energy: -261.734929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.734929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.618283 (E_RNA)
where:
Base-Base interactions energy: -153.057
where: short stacking energy: -82.842
Base-Backbone interact. energy: -0.122
local terms energy: -130.438679
where:
bonds (distance) C4'-P energy: -31.442
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -17.270
Dist. restrs. and SS energy: 21.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -249.793968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.427913 (E_RNA)
where:
Base-Base interactions energy: -161.084
where: short stacking energy: -73.889
Base-Backbone interact. energy: -0.265
local terms energy: -96.078694
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: -13.192
Dist. restrs. and SS energy: 7.634 (S_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: 4
Temperature: 1.028571
Total energy: -263.765491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.079432 (E_RNA)
where:
Base-Base interactions energy: -163.385
where: short stacking energy: -70.139
Base-Backbone interact. energy: -0.209
local terms energy: -111.350862
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -23.050
flat angles C4'-P-C4' energy: -21.160
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -20.571
Dist. restrs. and SS energy: 10.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -263.345295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.345295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.667759 (E_RNA)
where:
Base-Base interactions energy: -173.940
where: short stacking energy: -77.339
Base-Backbone interact. energy: -0.299
local terms energy: -105.100393
where:
bonds (distance) C4'-P energy: -20.493
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -18.551
flat angles P-C4'-P energy: -17.690
tors. eta vs tors. theta energy: -15.949
Dist. restrs. and SS energy: 14.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -250.365210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.365210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.380134 (E_RNA)
where:
Base-Base interactions energy: -171.549
where: short stacking energy: -60.844
Base-Backbone interact. energy: -1.584
local terms energy: -81.452242
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -15.877
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -1.937
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -197.216457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.216457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.704165 (E_RNA)
where:
Base-Base interactions energy: -133.599
where: short stacking energy: -55.427
Base-Backbone interact. energy: -0.212
local terms energy: -83.757046
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -10.184
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -15.893
Dist. restrs. and SS energy: 14.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.863 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -172.037350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.037350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.660361 (E_RNA)
where:
Base-Base interactions energy: -107.749
where: short stacking energy: -49.755
Base-Backbone interact. energy: -0.192
local terms energy: -94.105648
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -23.423
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -2.333
Dist. restrs. and SS energy: 25.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.386 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -208.291000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.291000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.778558 (E_RNA)
where:
Base-Base interactions energy: -146.315
where: short stacking energy: -49.490
Base-Backbone interact. energy: 1.449
local terms energy: -82.023607
where:
bonds (distance) C4'-P energy: -26.860
bonds (distance) P-C4' energy: -17.451
flat angles C4'-P-C4' energy: -18.588
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -6.635
Dist. restrs. and SS energy: 15.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -276.071068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.071068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.933020 (E_RNA)
where:
Base-Base interactions energy: -166.666
where: short stacking energy: -91.033
Base-Backbone interact. energy: -0.043
local terms energy: -125.224214
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -23.829
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -27.422
Dist. restrs. and SS energy: 15.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -276.160045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.160045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.273825 (E_RNA)
where:
Base-Base interactions energy: -182.641
where: short stacking energy: -84.641
Base-Backbone interact. energy: -0.593
local terms energy: -107.039760
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -23.093
flat angles P-C4'-P energy: -16.774
tors. eta vs tors. theta energy: -16.757
Dist. restrs. and SS energy: 14.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -268.524728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.524728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.988252 (E_RNA)
where:
Base-Base interactions energy: -164.797
where: short stacking energy: -70.825
Base-Backbone interact. energy: -0.217
local terms energy: -113.974738
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -14.628
Dist. restrs. and SS energy: 10.464 (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: 3
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -299.331468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.331468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.348273 (E_RNA)
where:
Base-Base interactions energy: -193.496
where: short stacking energy: -69.466
Base-Backbone interact. energy: -0.299
local terms energy: -117.310095
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -20.968
flat angles P-C4'-P energy: -15.163
tors. eta vs tors. theta energy: -20.105
Dist. restrs. and SS energy: 9.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -272.568932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.568932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.452559 (E_RNA)
where:
Base-Base interactions energy: -179.981
where: short stacking energy: -71.490
Base-Backbone interact. energy: -0.083
local terms energy: -103.343883
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -24.514
flat angles P-C4'-P energy: -10.678
tors. eta vs tors. theta energy: -15.453
Dist. restrs. and SS energy: 9.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -205.681296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.681296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.186293 (E_RNA)
where:
Base-Base interactions energy: -126.434
where: short stacking energy: -72.730
Base-Backbone interact. energy: -0.300
local terms energy: -97.363506
where:
bonds (distance) C4'-P energy: -22.662
bonds (distance) P-C4' energy: -24.597
flat angles C4'-P-C4' energy: -21.583
flat angles P-C4'-P energy: -11.902
tors. eta vs tors. theta energy: -16.619
Dist. restrs. and SS energy: 16.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -163.815434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.815434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.835844 (E_RNA)
where:
Base-Base interactions energy: -106.418
where: short stacking energy: -36.245
Base-Backbone interact. energy: 0.593
local terms energy: -76.978141
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -20.140
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: 5.142
Dist. restrs. and SS energy: 18.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -260.803969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.585573 (E_RNA)
where:
Base-Base interactions energy: -183.211
where: short stacking energy: -76.016
Base-Backbone interact. energy: 0.276
local terms energy: -84.650239
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -12.432
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: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -276.786597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.786597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.449803 (E_RNA)
where:
Base-Base interactions energy: -174.529
where: short stacking energy: -99.821
Base-Backbone interact. energy: -0.581
local terms energy: -119.581815
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -21.861
flat angles C4'-P-C4' energy: -26.228
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -24.259
Dist. restrs. and SS energy: 17.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -283.322757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.322757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.228487 (E_RNA)
where:
Base-Base interactions energy: -195.088
where: short stacking energy: -78.763
Base-Backbone interact. energy: -0.265
local terms energy: -94.875719
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -11.440
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -17.778
Dist. restrs. and SS energy: 6.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -313.692262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.692262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.549977 (E_RNA)
where:
Base-Base interactions energy: -226.209
where: short stacking energy: -83.393
Base-Backbone interact. energy: -0.306
local terms energy: -100.153704
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -6.034
tors. eta vs tors. theta energy: -21.194
Dist. restrs. and SS energy: 10.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -254.147494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.147494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.681956 (E_RNA)
where:
Base-Base interactions energy: -168.376
where: short stacking energy: -68.210
Base-Backbone interact. energy: -0.415
local terms energy: -94.890938
where:
bonds (distance) C4'-P energy: -20.284
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -23.357
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -12.116
Dist. restrs. and SS energy: 9.534 (S_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: 6
Temperature: 1.157143
Total energy: -273.795269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.795269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.165181 (E_RNA)
where:
Base-Base interactions energy: -178.854
where: short stacking energy: -70.321
Base-Backbone interact. energy: -0.617
local terms energy: -101.694411
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -18.706
flat angles P-C4'-P energy: -16.748
tors. eta vs tors. theta energy: -14.743
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: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -209.030389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.030389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.010188 (E_RNA)
where:
Base-Base interactions energy: -128.215
where: short stacking energy: -57.536
Base-Backbone interact. energy: 0.525
local terms energy: -94.320468
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -25.731
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -10.943
Dist. restrs. and SS energy: 12.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -299.838798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.838798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.279920 (E_RNA)
where:
Base-Base interactions energy: -218.760
where: short stacking energy: -88.667
Base-Backbone interact. energy: 0.004
local terms energy: -92.523531
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -1.890
tors. eta vs tors. theta energy: -22.711
Dist. restrs. and SS energy: 11.441 (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: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -174.247475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.247475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.902053 (E_RNA)
where:
Base-Base interactions energy: -114.309
where: short stacking energy: -45.407
Base-Backbone interact. energy: -0.021
local terms energy: -76.181843
where:
bonds (distance) C4'-P energy: -30.651
bonds (distance) P-C4' energy: -21.427
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -6.705
tors. eta vs tors. theta energy: 2.336
Dist. restrs. and SS energy: 14.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -282.712568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.712568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.169428 (E_RNA)
where:
Base-Base interactions energy: -176.609
where: short stacking energy: -87.071
Base-Backbone interact. energy: -0.141
local terms energy: -121.862059
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -22.329
Dist. restrs. and SS energy: 14.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -341.817649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.817649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.923989 (E_RNA)
where:
Base-Base interactions energy: -229.132
where: short stacking energy: -84.027
Base-Backbone interact. energy: -0.810
local terms energy: -117.896881
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -18.498
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -21.790
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -283.740507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.740507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.135573 (E_RNA)
where:
Base-Base interactions energy: -177.440
where: short stacking energy: -77.954
Base-Backbone interact. energy: -0.460
local terms energy: -111.968982
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -18.718
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -15.844
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -297.642544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.642544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.429600 (E_RNA)
where:
Base-Base interactions energy: -200.430
where: short stacking energy: -80.746
Base-Backbone interact. energy: 0.108
local terms energy: -103.505313
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -23.425
flat angles P-C4'-P energy: -6.954
tors. eta vs tors. theta energy: -19.989
Dist. restrs. and SS energy: 5.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -239.467076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.467076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.595007 (E_RNA)
where:
Base-Base interactions energy: -156.812
where: short stacking energy: -64.403
Base-Backbone interact. energy: -0.305
local terms energy: -92.020864
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -13.624
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -17.623
Dist. restrs. and SS energy: 9.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -336.920355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.920355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.667361 (E_RNA)
where:
Base-Base interactions energy: -240.325
where: short stacking energy: -93.919
Base-Backbone interact. energy: -0.627
local terms energy: -100.158024
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -12.887
flat angles P-C4'-P energy: -8.029
tors. eta vs tors. theta energy: -19.621
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -220.680894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.680894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.214471 (E_RNA)
where:
Base-Base interactions energy: -140.411
where: short stacking energy: -58.902
Base-Backbone interact. energy: -0.245
local terms energy: -95.090305
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -5.759
Dist. restrs. and SS energy: 13.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -206.371275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.089506 (E_RNA)
where:
Base-Base interactions energy: -141.379
where: short stacking energy: -63.008
Base-Backbone interact. energy: -0.041
local terms energy: -82.669131
where:
bonds (distance) C4'-P energy: -18.405
bonds (distance) P-C4' energy: -22.596
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -8.129
Dist. restrs. and SS energy: 17.718 (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: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -363.253615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.253615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.064965 (E_RNA)
where:
Base-Base interactions energy: -240.735
where: short stacking energy: -92.202
Base-Backbone interact. energy: -0.650
local terms energy: -126.194488
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -20.692
Dist. restrs. and SS energy: 3.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -290.773790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.773790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.815471 (E_RNA)
where:
Base-Base interactions energy: -177.060
where: short stacking energy: -87.553
Base-Backbone interact. energy: -0.308
local terms energy: -126.447524
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -25.032
Dist. restrs. and SS energy: 13.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -336.488743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.590145 (E_RNA)
where:
Base-Base interactions energy: -226.492
where: short stacking energy: -99.983
Base-Backbone interact. energy: -0.245
local terms energy: -116.082473
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -16.303
tors. eta vs tors. theta energy: -23.263
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -301.945746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.832910 (E_RNA)
where:
Base-Base interactions energy: -195.122
where: short stacking energy: -79.781
Base-Backbone interact. energy: -0.162
local terms energy: -109.903852
where:
bonds (distance) C4'-P energy: -20.748
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -15.754
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -351.424975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.424975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.598782 (E_RNA)
where:
Base-Base interactions energy: -250.594
where: short stacking energy: -110.079
Base-Backbone interact. energy: -0.732
local terms energy: -102.335365
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -6.324
tors. eta vs tors. theta energy: -24.973
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -235.549113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.549113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.658405 (E_RNA)
where:
Base-Base interactions energy: -134.153
where: short stacking energy: -72.600
Base-Backbone interact. energy: 1.293
local terms energy: -118.798164
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -25.366
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -15.574
Dist. restrs. and SS energy: 16.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -232.183247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.183247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.931181 (E_RNA)
where:
Base-Base interactions energy: -145.466
where: short stacking energy: -47.389
Base-Backbone interact. energy: 3.476
local terms energy: -101.492840
where:
bonds (distance) C4'-P energy: -30.548
bonds (distance) P-C4' energy: -24.549
flat angles C4'-P-C4' energy: -23.963
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -6.581
Dist. restrs. and SS energy: 10.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -197.131903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.131903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.218346 (E_RNA)
where:
Base-Base interactions energy: -119.629
where: short stacking energy: -45.804
Base-Backbone interact. energy: -0.573
local terms energy: -93.954337
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -2.252
Dist. restrs. and SS energy: 16.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -340.318506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.318506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.461451 (E_RNA)
where:
Base-Base interactions energy: -234.703
where: short stacking energy: -88.608
Base-Backbone interact. energy: 2.262
local terms energy: -114.669570
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -14.071
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -23.833
Dist. restrs. and SS energy: 5.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -366.804401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.568483 (E_RNA)
where:
Base-Base interactions energy: -245.999
where: short stacking energy: -109.308
Base-Backbone interact. energy: -0.407
local terms energy: -125.162584
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -30.148
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -26.805
Dist. restrs. and SS energy: 4.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -279.536572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.536572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.136877 (E_RNA)
where:
Base-Base interactions energy: -174.898
where: short stacking energy: -72.749
Base-Backbone interact. energy: -0.988
local terms energy: -116.250468
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -33.825
flat angles C4'-P-C4' energy: -21.972
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -20.732
Dist. restrs. and SS energy: 12.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -367.058381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.058381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.877153 (E_RNA)
where:
Base-Base interactions energy: -255.522
where: short stacking energy: -103.363
Base-Backbone interact. energy: -1.020
local terms energy: -115.835831
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -25.421
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -273.882554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.882554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.529336 (E_RNA)
where:
Base-Base interactions energy: -190.950
where: short stacking energy: -79.334
Base-Backbone interact. energy: 0.606
local terms energy: -95.185847
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -8.678
tors. eta vs tors. theta energy: -11.952
Dist. restrs. and SS energy: 11.647 (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: 9
Temperature: 1.221429
Total energy: -257.985041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.985041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.880775 (E_RNA)
where:
Base-Base interactions energy: -192.848
where: short stacking energy: -72.282
Base-Backbone interact. energy: -0.502
local terms energy: -76.530472
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -8.154
Dist. restrs. and SS energy: 11.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -239.485197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.485197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.698800 (E_RNA)
where:
Base-Base interactions energy: -156.320
where: short stacking energy: -60.598
Base-Backbone interact. energy: -0.245
local terms energy: -102.213964
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -11.533
Dist. restrs. and SS energy: 17.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -235.005330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.005330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.663338 (E_RNA)
where:
Base-Base interactions energy: -153.350
where: short stacking energy: -65.295
Base-Backbone interact. energy: -0.134
local terms energy: -99.179226
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: -16.359
Dist. restrs. and SS energy: 17.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -368.949789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.949789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.670279 (E_RNA)
where:
Base-Base interactions energy: -257.894
where: short stacking energy: -107.534
Base-Backbone interact. energy: -0.601
local terms energy: -118.459708
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -31.392
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -18.162
tors. eta vs tors. theta energy: -19.794
Dist. restrs. and SS energy: 7.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -341.171925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.171925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.337399 (E_RNA)
where:
Base-Base interactions energy: -227.967
where: short stacking energy: -97.127
Base-Backbone interact. energy: 1.382
local terms energy: -121.484703
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -31.010
flat angles C4'-P-C4' energy: -18.886
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -22.362
Dist. restrs. and SS energy: 5.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -394.591807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.591807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.863442 (E_RNA)
where:
Base-Base interactions energy: -288.933
where: short stacking energy: -114.701
Base-Backbone interact. energy: 0.429
local terms energy: -113.351098
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -24.594
flat angles C4'-P-C4' energy: -23.283
flat angles P-C4'-P energy: -13.607
tors. eta vs tors. theta energy: -23.824
Dist. restrs. and SS energy: 6.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -302.855336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.855336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.258922 (E_RNA)
where:
Base-Base interactions energy: -194.365
where: short stacking energy: -80.763
Base-Backbone interact. energy: -0.338
local terms energy: -117.924266
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -31.665
flat angles C4'-P-C4' energy: -23.847
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -18.464
Dist. restrs. and SS energy: 9.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -274.162053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.162053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.848975 (E_RNA)
where:
Base-Base interactions energy: -194.334
where: short stacking energy: -76.988
Base-Backbone interact. energy: -0.699
local terms energy: -89.815380
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -22.696
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -9.001
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: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -279.155126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.155126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.883741 (E_RNA)
where:
Base-Base interactions energy: -193.082
where: short stacking energy: -70.235
Base-Backbone interact. energy: -2.130
local terms energy: -88.671897
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -8.587
tors. eta vs tors. theta energy: -12.789
Dist. restrs. and SS energy: 4.729 (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: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -288.871959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.871959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.711862 (E_RNA)
where:
Base-Base interactions energy: -195.629
where: short stacking energy: -80.554
Base-Backbone interact. energy: 0.613
local terms energy: -100.695937
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -21.897
flat angles P-C4'-P energy: -9.460
tors. eta vs tors. theta energy: -22.494
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -193.835096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.835096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.575957 (E_RNA)
where:
Base-Base interactions energy: -126.043
where: short stacking energy: -55.432
Base-Backbone interact. energy: -0.227
local terms energy: -78.305993
where:
bonds (distance) C4'-P energy: -19.871
bonds (distance) P-C4' energy: -21.641
flat angles C4'-P-C4' energy: -18.218
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -6.820
Dist. restrs. and SS energy: 10.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -381.500422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.500422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.514110 (E_RNA)
where:
Base-Base interactions energy: -270.272
where: short stacking energy: -117.039
Base-Backbone interact. energy: 1.534
local terms energy: -118.809286
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -22.770
Dist. restrs. and SS energy: 6.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -403.304057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.304057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.488582 (E_RNA)
where:
Base-Base interactions energy: -280.993
where: short stacking energy: -112.130
Base-Backbone interact. energy: -0.021
local terms energy: -125.697176
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -28.556
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -322.822374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.822374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.552610 (E_RNA)
where:
Base-Base interactions energy: -209.118
where: short stacking energy: -92.947
Base-Backbone interact. energy: -0.188
local terms energy: -121.265746
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -16.867
tors. eta vs tors. theta energy: -20.901
Dist. restrs. and SS energy: 7.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -308.990103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.990103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.124268 (E_RNA)
where:
Base-Base interactions energy: -198.868
where: short stacking energy: -93.360
Base-Backbone interact. energy: 0.049
local terms energy: -118.699507
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -23.791
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -26.857
Dist. restrs. and SS energy: 8.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -274.412359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.412359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.782812 (E_RNA)
where:
Base-Base interactions energy: -177.731
where: short stacking energy: -76.815
Base-Backbone interact. energy: -0.543
local terms energy: -103.507926
where:
bonds (distance) C4'-P energy: -27.562
bonds (distance) P-C4' energy: -24.078
flat angles C4'-P-C4' energy: -19.930
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -17.061
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: 6, replica: 6
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -310.022408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.022408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.257977 (E_RNA)
where:
Base-Base interactions energy: -210.276
where: short stacking energy: -83.379
Base-Backbone interact. energy: -0.936
local terms energy: -105.045924
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -20.161
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: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -283.172233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.172233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.401669 (E_RNA)
where:
Base-Base interactions energy: -192.620
where: short stacking energy: -67.508
Base-Backbone interact. energy: -1.060
local terms energy: -95.722103
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -19.065
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -15.291
Dist. restrs. and SS energy: 6.229 (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: 11
Temperature: 1.350000
Total energy: -205.817324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.817324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.756811 (E_RNA)
where:
Base-Base interactions energy: -133.118
where: short stacking energy: -59.353
Base-Backbone interact. energy: -0.264
local terms energy: -85.620626
where:
bonds (distance) C4'-P energy: -27.032
bonds (distance) P-C4' energy: -29.259
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -4.221
tors. eta vs tors. theta energy: -6.296
Dist. restrs. and SS energy: 12.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -405.995161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.995161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.871911 (E_RNA)
where:
Base-Base interactions energy: -287.594
where: short stacking energy: -113.673
Base-Backbone interact. energy: -0.364
local terms energy: -119.449370
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -31.882
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -25.942
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -371.329221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.329221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.926645 (E_RNA)
where:
Base-Base interactions energy: -256.144
where: short stacking energy: -98.973
Base-Backbone interact. energy: -1.221
local terms energy: -118.562031
where:
bonds (distance) C4'-P energy: -21.549
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -26.620
Dist. restrs. and SS energy: 4.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -325.259263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.259263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.419929 (E_RNA)
where:
Base-Base interactions energy: -215.489
where: short stacking energy: -81.852
Base-Backbone interact. energy: -0.793
local terms energy: -113.892863
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -18.983
Dist. restrs. and SS energy: 4.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -307.363529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.363529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.620628 (E_RNA)
where:
Base-Base interactions energy: -200.401
where: short stacking energy: -95.970
Base-Backbone interact. energy: -0.163
local terms energy: -117.056636
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -22.525
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -24.961
Dist. restrs. and SS energy: 10.257 (S_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: 12
Temperature: 1.157143
Total energy: -345.764810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.764810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.108843 (E_RNA)
where:
Base-Base interactions energy: -226.144
where: short stacking energy: -105.704
Base-Backbone interact. energy: -0.330
local terms energy: -124.635289
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -21.653
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -30.829
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: 4
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -255.531683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.531683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.569607 (E_RNA)
where:
Base-Base interactions energy: -173.111
where: short stacking energy: -80.531
Base-Backbone interact. energy: -0.778
local terms energy: -98.680765
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -14.056
flat angles P-C4'-P energy: -16.467
tors. eta vs tors. theta energy: -12.813
Dist. restrs. and SS energy: 17.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -271.816570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.816570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.485277 (E_RNA)
where:
Base-Base interactions energy: -191.632
where: short stacking energy: -71.980
Base-Backbone interact. energy: -0.730
local terms energy: -93.122738
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -26.136
flat angles C4'-P-C4' energy: -23.723
flat angles P-C4'-P energy: -13.477
tors. eta vs tors. theta energy: -14.708
Dist. restrs. and SS energy: 13.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -171.347061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.347061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.626706 (E_RNA)
where:
Base-Base interactions energy: -121.239
where: short stacking energy: -36.283
Base-Backbone interact. energy: 0.144
local terms energy: -74.531775
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -1.539
Dist. restrs. and SS energy: 24.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -420.248051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.248051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.642098 (E_RNA)
where:
Base-Base interactions energy: -294.974
where: short stacking energy: -119.258
Base-Backbone interact. energy: -0.540
local terms energy: -126.128101
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -34.571
flat angles C4'-P-C4' energy: -19.986
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -28.606
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: 7
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -369.730697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.730697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.910569 (E_RNA)
where:
Base-Base interactions energy: -261.465
where: short stacking energy: -101.852
Base-Backbone interact. energy: 0.567
local terms energy: -112.012506
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -24.056
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -23.067
Dist. restrs. and SS energy: 3.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -327.591238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.591238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.215516 (E_RNA)
where:
Base-Base interactions energy: -218.209
where: short stacking energy: -93.228
Base-Backbone interact. energy: -0.194
local terms energy: -116.812984
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -24.933
flat angles P-C4'-P energy: -17.265
tors. eta vs tors. theta energy: -20.601
Dist. restrs. and SS energy: 7.624 (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: 6
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -357.545342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.545342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.107974 (E_RNA)
where:
Base-Base interactions energy: -243.785
where: short stacking energy: -111.495
Base-Backbone interact. energy: -1.033
local terms energy: -118.289446
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -12.943
tors. eta vs tors. theta energy: -29.330
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: 1
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -301.865441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.865441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.990800 (E_RNA)
where:
Base-Base interactions energy: -197.013
where: short stacking energy: -101.247
Base-Backbone interact. energy: -0.376
local terms energy: -115.919736
where:
bonds (distance) C4'-P energy: -19.740
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -23.016
flat angles P-C4'-P energy: -15.703
tors. eta vs tors. theta energy: -27.618
Dist. restrs. and SS energy: 11.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -270.025055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.025055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.095614 (E_RNA)
where:
Base-Base interactions energy: -186.502
where: short stacking energy: -65.483
Base-Backbone interact. energy: 0.332
local terms energy: -91.926303
where:
bonds (distance) C4'-P energy: -20.727
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -9.884
Dist. restrs. and SS energy: 8.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -216.875238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.875238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.168488 (E_RNA)
where:
Base-Base interactions energy: -137.352
where: short stacking energy: -61.190
Base-Backbone interact. energy: -0.583
local terms energy: -95.234011
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -23.375
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -6.906
Dist. restrs. and SS energy: 16.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -197.288240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.288240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.008879 (E_RNA)
where:
Base-Base interactions energy: -112.810
where: short stacking energy: -50.616
Base-Backbone interact. energy: 0.584
local terms energy: -99.782897
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -14.584
tors. eta vs tors. theta energy: -7.025
Dist. restrs. and SS energy: 14.721 (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: 8
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -420.317064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.317064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.531196 (E_RNA)
where:
Base-Base interactions energy: -304.168
where: short stacking energy: -118.208
Base-Backbone interact. energy: -0.457
local terms energy: -116.948174
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -22.307
flat angles C4'-P-C4' energy: -22.540
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -25.612
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -357.957153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.957153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.935181 (E_RNA)
where:
Base-Base interactions energy: -237.336
where: short stacking energy: -101.501
Base-Backbone interact. energy: 0.161
local terms energy: -126.759910
where:
bonds (distance) C4'-P energy: -22.442
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -19.526
tors. eta vs tors. theta energy: -22.688
Dist. restrs. and SS energy: 5.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -368.106311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.106311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.233156 (E_RNA)
where:
Base-Base interactions energy: -252.871
where: short stacking energy: -118.680
Base-Backbone interact. energy: 5.904
local terms energy: -128.266051
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -31.206
Dist. restrs. and SS energy: 7.127 (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: 14
Temperature: 1.092857
Total energy: -335.731688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.731688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.986162 (E_RNA)
where:
Base-Base interactions energy: -228.769
where: short stacking energy: -97.477
Base-Backbone interact. energy: -0.716
local terms energy: -114.979500
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -23.892
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -20.175
Dist. restrs. and SS energy: 7.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -285.208939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.208939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.058386 (E_RNA)
where:
Base-Base interactions energy: -193.219
where: short stacking energy: -83.419
Base-Backbone interact. energy: 1.686
local terms energy: -104.524943
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -24.234
flat angles P-C4'-P energy: -16.627
tors. eta vs tors. theta energy: -13.477
Dist. restrs. and SS energy: 10.849 (S_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: 14
Temperature: 1.221429
Total energy: -294.182762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.182762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.129194 (E_RNA)
where:
Base-Base interactions energy: -211.168
where: short stacking energy: -80.632
Base-Backbone interact. energy: -1.091
local terms energy: -89.869859
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -20.701
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -8.773
Dist. restrs. and SS energy: 7.946 (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: 5
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -207.112647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.112647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.914543 (E_RNA)
where:
Base-Base interactions energy: -136.366
where: short stacking energy: -58.352
Base-Backbone interact. energy: -0.441
local terms energy: -89.107607
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -18.081
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -8.721
Dist. restrs. and SS energy: 18.802 (S_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: 14
Temperature: 1.350000
Total energy: -219.289429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.289429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.625310 (E_RNA)
where:
Base-Base interactions energy: -144.446
where: short stacking energy: -51.184
Base-Backbone interact. energy: 2.713
local terms energy: -90.893135
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -32.909
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -8.244
Dist. restrs. and SS energy: 13.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -417.034142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.034142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.863235 (E_RNA)
where:
Base-Base interactions energy: -299.178
where: short stacking energy: -117.089
Base-Backbone interact. energy: -1.166
local terms energy: -119.014192
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -10.052
tors. eta vs tors. theta energy: -24.372
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -376.407650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.407650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.906377 (E_RNA)
where:
Base-Base interactions energy: -261.734
where: short stacking energy: -121.141
Base-Backbone interact. energy: -1.215
local terms energy: -119.957368
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -21.024
flat angles P-C4'-P energy: -12.759
tors. eta vs tors. theta energy: -29.806
Dist. restrs. and SS energy: 6.499 (S_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: 15
Temperature: 1.028571
Total energy: -343.977878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.977878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.005050 (E_RNA)
where:
Base-Base interactions energy: -239.461
where: short stacking energy: -92.296
Base-Backbone interact. energy: -1.288
local terms energy: -109.255933
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -23.221
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -23.772
Dist. restrs. and SS energy: 6.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -326.751690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.751690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.366307 (E_RNA)
where:
Base-Base interactions energy: -224.609
where: short stacking energy: -91.787
Base-Backbone interact. energy: -0.575
local terms energy: -111.182167
where:
bonds (distance) C4'-P energy: -20.859
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -24.717
flat angles P-C4'-P energy: -17.190
tors. eta vs tors. theta energy: -22.106
Dist. restrs. and SS energy: 9.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -300.539260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.539260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.513460 (E_RNA)
where:
Base-Base interactions energy: -194.084
where: short stacking energy: -84.722
Base-Backbone interact. energy: -0.384
local terms energy: -114.045010
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -22.185
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -19.416
Dist. restrs. and SS energy: 7.974 (S_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: 15
Temperature: 1.221429
Total energy: -225.091140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.091140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.578597 (E_RNA)
where:
Base-Base interactions energy: -149.548
where: short stacking energy: -66.814
Base-Backbone interact. energy: -1.046
local terms energy: -92.984331
where:
bonds (distance) C4'-P energy: -23.316
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -14.457
Dist. restrs. and SS energy: 18.487 (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: 2
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -269.150491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.150491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.739978 (E_RNA)
where:
Base-Base interactions energy: -189.023
where: short stacking energy: -79.278
Base-Backbone interact. energy: -0.531
local terms energy: -89.186381
where:
bonds (distance) C4'-P energy: -13.596
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -10.778
tors. eta vs tors. theta energy: -12.200
Dist. restrs. and SS energy: 9.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -234.307744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.307744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.396916 (E_RNA)
where:
Base-Base interactions energy: -152.811
where: short stacking energy: -65.665
Base-Backbone interact. energy: -2.053
local terms energy: -96.532841
where:
bonds (distance) C4'-P energy: -21.679
bonds (distance) P-C4' energy: -22.007
flat angles C4'-P-C4' energy: -28.218
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -11.421
Dist. restrs. and SS energy: 17.089 (S_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: 16
Temperature: 0.900000
Total energy: -411.696629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.696629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.701981 (E_RNA)
where:
Base-Base interactions energy: -288.820
where: short stacking energy: -105.802
Base-Backbone interact. energy: -0.845
local terms energy: -125.112428
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -25.652
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -23.850
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -393.572966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.572966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.413059 (E_RNA)
where:
Base-Base interactions energy: -284.775
where: short stacking energy: -125.913
Base-Backbone interact. energy: -1.117
local terms energy: -114.521678
where:
bonds (distance) C4'-P energy: -17.184
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -14.214
tors. eta vs tors. theta energy: -31.273
Dist. restrs. and SS energy: 6.840 (S_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: 16
Temperature: 1.028571
Total energy: -329.306210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.306210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.631955 (E_RNA)
where:
Base-Base interactions energy: -215.355
where: short stacking energy: -95.261
Base-Backbone interact. energy: -0.336
local terms energy: -119.377427
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -13.093
tors. eta vs tors. theta energy: -18.780
Dist. restrs. and SS energy: 5.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -306.852146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.852146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.923324 (E_RNA)
where:
Base-Base interactions energy: -204.633
where: short stacking energy: -87.804
Base-Backbone interact. energy: -1.480
local terms energy: -116.238331
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -21.636
Dist. restrs. and SS energy: 12.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -279.553040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.553040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.492305 (E_RNA)
where:
Base-Base interactions energy: -190.113
where: short stacking energy: -79.591
Base-Backbone interact. energy: -1.733
local terms energy: -99.645853
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -24.635
flat angles C4'-P-C4' energy: -20.997
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -14.850
Dist. restrs. and SS energy: 11.939 (S_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: 16
Temperature: 1.221429
Total energy: -242.441791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.441791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.748716 (E_RNA)
where:
Base-Base interactions energy: -156.983
where: short stacking energy: -67.542
Base-Backbone interact. energy: 1.074
local terms energy: -98.839204
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -24.482
flat angles P-C4'-P energy: -10.389
tors. eta vs tors. theta energy: -10.651
Dist. restrs. and SS energy: 12.307 (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: 2
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -270.515855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.515855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.376972 (E_RNA)
where:
Base-Base interactions energy: -184.250
where: short stacking energy: -71.804
Base-Backbone interact. energy: -0.383
local terms energy: -93.744155
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -21.158
flat angles C4'-P-C4' energy: -18.922
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -17.444
Dist. restrs. and SS energy: 7.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -237.972523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.972523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.762105 (E_RNA)
where:
Base-Base interactions energy: -159.376
where: short stacking energy: -83.527
Base-Backbone interact. energy: -1.006
local terms energy: -99.380234
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -19.795
flat angles C4'-P-C4' energy: -24.784
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -13.686
Dist. restrs. and SS energy: 21.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -426.074197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.074197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.650887 (E_RNA)
where:
Base-Base interactions energy: -306.306
where: short stacking energy: -109.399
Base-Backbone interact. energy: -1.155
local terms energy: -121.242557
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -32.782
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -25.908
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -371.275507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.275507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.556058 (E_RNA)
where:
Base-Base interactions energy: -259.439
where: short stacking energy: -109.858
Base-Backbone interact. energy: -0.377
local terms energy: -115.740617
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -22.608
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -25.775
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: 3, replica: 7
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -302.796788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.796788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.664830 (E_RNA)
where:
Base-Base interactions energy: -207.619
where: short stacking energy: -84.333
Base-Backbone interact. energy: -1.219
local terms energy: -98.883811
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -23.763
flat angles C4'-P-C4' energy: -14.538
flat angles P-C4'-P energy: -19.168
tors. eta vs tors. theta energy: -19.283
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -299.740551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.740551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.231204 (E_RNA)
where:
Base-Base interactions energy: -217.252
where: short stacking energy: -99.643
Base-Backbone interact. energy: -0.435
local terms energy: -91.231684
where:
bonds (distance) C4'-P energy: -17.811
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -18.745
flat angles P-C4'-P energy: -7.779
tors. eta vs tors. theta energy: -18.937
Dist. restrs. and SS energy: 8.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -301.889724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.889724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.855614 (E_RNA)
where:
Base-Base interactions energy: -223.877
where: short stacking energy: -97.213
Base-Backbone interact. energy: -0.154
local terms energy: -87.548545
where:
bonds (distance) C4'-P energy: -20.166
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -15.418
flat angles P-C4'-P energy: -11.760
tors. eta vs tors. theta energy: -19.212
Dist. restrs. and SS energy: 8.966 (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: 2
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -304.046301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.007730 (E_RNA)
where:
Base-Base interactions energy: -219.552
where: short stacking energy: -90.433
Base-Backbone interact. energy: -1.697
local terms energy: -95.758788
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -22.427
flat angles P-C4'-P energy: -3.003
tors. eta vs tors. theta energy: -21.643
Dist. restrs. and SS energy: 12.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -233.754492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.150124 (E_RNA)
where:
Base-Base interactions energy: -163.918
where: short stacking energy: -61.263
Base-Backbone interact. energy: 1.772
local terms energy: -85.003676
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -27.964
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -5.310
Dist. restrs. and SS energy: 13.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -227.201577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.201577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.188908 (E_RNA)
where:
Base-Base interactions energy: -152.997
where: short stacking energy: -64.053
Base-Backbone interact. energy: 0.114
local terms energy: -95.305500
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -16.939
Dist. restrs. and SS energy: 20.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -431.035644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.035644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.294699 (E_RNA)
where:
Base-Base interactions energy: -305.839
where: short stacking energy: -121.751
Base-Backbone interact. energy: -0.375
local terms energy: -129.369133
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -22.340
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -31.119
Dist. restrs. and SS energy: 3.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -383.576640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.576640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.242234 (E_RNA)
where:
Base-Base interactions energy: -263.710
where: short stacking energy: -114.882
Base-Backbone interact. energy: 1.717
local terms energy: -126.248934
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -28.944
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -348.367563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.367563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.256315 (E_RNA)
where:
Base-Base interactions energy: -237.523
where: short stacking energy: -104.686
Base-Backbone interact. energy: -1.909
local terms energy: -117.085173
where:
bonds (distance) C4'-P energy: -29.123
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -23.775
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -19.890
Dist. restrs. and SS energy: 7.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -331.171257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.171257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.480739 (E_RNA)
where:
Base-Base interactions energy: -222.446
where: short stacking energy: -97.812
Base-Backbone interact. energy: 0.057
local terms energy: -117.773167
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -14.358
Dist. restrs. and SS energy: 8.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -319.149054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.149054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.921478 (E_RNA)
where:
Base-Base interactions energy: -223.021
where: short stacking energy: -92.835
Base-Backbone interact. energy: -0.347
local terms energy: -102.390154
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -24.429
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -12.609
Dist. restrs. and SS energy: 5.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -300.034138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.034138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.303138 (E_RNA)
where:
Base-Base interactions energy: -210.810
where: short stacking energy: -97.261
Base-Backbone interact. energy: 0.242
local terms energy: -105.280238
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -26.281
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -19.763
Dist. restrs. and SS energy: 15.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -257.668035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.480527 (E_RNA)
where:
Base-Base interactions energy: -179.522
where: short stacking energy: -72.916
Base-Backbone interact. energy: -0.909
local terms energy: -87.049837
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -8.068
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: 8, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -224.255507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.255507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.919550 (E_RNA)
where:
Base-Base interactions energy: -140.758
where: short stacking energy: -57.309
Base-Backbone interact. energy: -1.326
local terms energy: -91.835466
where:
bonds (distance) C4'-P energy: -20.664
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -4.460
Dist. restrs. and SS energy: 9.664 (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: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -433.082872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.082872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.639202 (E_RNA)
where:
Base-Base interactions energy: -301.221
where: short stacking energy: -117.425
Base-Backbone interact. energy: -0.042
local terms energy: -133.376063
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -28.458
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -378.240328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.240328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.809523 (E_RNA)
where:
Base-Base interactions energy: -256.396
where: short stacking energy: -108.491
Base-Backbone interact. energy: -0.316
local terms energy: -129.098414
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -24.629
Dist. restrs. and SS energy: 7.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -328.198642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.198642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.045988 (E_RNA)
where:
Base-Base interactions energy: -221.377
where: short stacking energy: -89.998
Base-Backbone interact. energy: 0.368
local terms energy: -118.180813
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -20.135
Dist. restrs. and SS energy: 10.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -335.137143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.841824 (E_RNA)
where:
Base-Base interactions energy: -220.955
where: short stacking energy: -99.524
Base-Backbone interact. energy: -0.501
local terms energy: -121.385443
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -20.967
Dist. restrs. and SS energy: 7.705 (S_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: 19
Temperature: 1.157143
Total energy: -300.027604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.532567 (E_RNA)
where:
Base-Base interactions energy: -213.790
where: short stacking energy: -84.426
Base-Backbone interact. energy: -0.235
local terms energy: -90.507226
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -21.610
flat angles P-C4'-P energy: -11.939
tors. eta vs tors. theta energy: -13.180
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. 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: -250.929705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.929705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.169212 (E_RNA)
where:
Base-Base interactions energy: -168.439
where: short stacking energy: -73.024
Base-Backbone interact. energy: -0.809
local terms energy: -97.918982
where:
bonds (distance) C4'-P energy: -21.852
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -21.463
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -8.344
Dist. restrs. and SS energy: 15.240 (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: 2
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -285.977894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.977894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.215948 (E_RNA)
where:
Base-Base interactions energy: -204.520
where: short stacking energy: -88.975
Base-Backbone interact. energy: -0.989
local terms energy: -89.707599
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -18.133
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -14.509
Dist. restrs. and SS energy: 9.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -212.696126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.696126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.505720 (E_RNA)
where:
Base-Base interactions energy: -140.219
where: short stacking energy: -56.114
Base-Backbone interact. energy: -1.165
local terms energy: -89.121857
where:
bonds (distance) C4'-P energy: -21.544
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -8.715
Dist. restrs. and SS energy: 17.810 (S_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: 20
Temperature: 0.900000
Total energy: -433.751236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.751236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.168376 (E_RNA)
where:
Base-Base interactions energy: -301.995
where: short stacking energy: -125.557
Base-Backbone interact. energy: -0.601
local terms energy: -132.606809
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: -28.041
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -369.703790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.703790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.918623 (E_RNA)
where:
Base-Base interactions energy: -262.710
where: short stacking energy: -114.924
Base-Backbone interact. energy: 0.445
local terms energy: -113.654054
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -26.815
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -11.481
tors. eta vs tors. theta energy: -20.303
Dist. restrs. and SS energy: 6.215 (S_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: 20
Temperature: 1.028571
Total energy: -358.128721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.128721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.812940 (E_RNA)
where:
Base-Base interactions energy: -245.631
where: short stacking energy: -119.395
Base-Backbone interact. energy: 0.440
local terms energy: -122.880351
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -23.630
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -24.195
Dist. restrs. and SS energy: 9.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -317.759276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.759276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.755129 (E_RNA)
where:
Base-Base interactions energy: -210.506
where: short stacking energy: -99.543
Base-Backbone interact. energy: -0.239
local terms energy: -118.181754
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -10.900
tors. eta vs tors. theta energy: -23.091
Dist. restrs. and SS energy: 10.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -333.933296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.933296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.930586 (E_RNA)
where:
Base-Base interactions energy: -233.731
where: short stacking energy: -92.485
Base-Backbone interact. energy: 0.719
local terms energy: -108.363331
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -21.619
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -19.149
tors. eta vs tors. theta energy: -18.914
Dist. restrs. and SS energy: 6.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -292.797841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.797841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.016762 (E_RNA)
where:
Base-Base interactions energy: -209.178
where: short stacking energy: -92.433
Base-Backbone interact. energy: -1.542
local terms energy: -93.467966
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -17.886
flat angles P-C4'-P energy: -6.275
tors. eta vs tors. theta energy: -17.333
Dist. restrs. and SS energy: 10.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -265.007090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.007090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.504168 (E_RNA)
where:
Base-Base interactions energy: -186.042
where: short stacking energy: -76.531
Base-Backbone interact. energy: -0.984
local terms energy: -88.477841
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -16.285
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -8.954
Dist. restrs. and SS energy: 10.497 (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: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -216.910700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.910700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.361793 (E_RNA)
where:
Base-Base interactions energy: -133.627
where: short stacking energy: -65.917
Base-Backbone interact. energy: 1.480
local terms energy: -102.215702
where:
bonds (distance) C4'-P energy: -21.657
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -8.935
Dist. restrs. and SS energy: 17.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -429.650021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.650021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.638673 (E_RNA)
where:
Base-Base interactions energy: -306.831
where: short stacking energy: -113.158
Base-Backbone interact. energy: -1.195
local terms energy: -124.983632
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -25.939
flat angles P-C4'-P energy: -10.657
tors. eta vs tors. theta energy: -30.586
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -373.474798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.474798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.653366 (E_RNA)
where:
Base-Base interactions energy: -254.183
where: short stacking energy: -104.904
Base-Backbone interact. energy: 0.773
local terms energy: -128.243622
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -30.430
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -25.144
Dist. restrs. and SS energy: 8.179 (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: 1
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -375.814956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.814956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.339208 (E_RNA)
where:
Base-Base interactions energy: -260.183
where: short stacking energy: -115.856
Base-Backbone interact. energy: 0.010
local terms energy: -121.166149
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -25.194
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -27.130
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -346.587638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.587638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.182495 (E_RNA)
where:
Base-Base interactions energy: -249.161
where: short stacking energy: -108.073
Base-Backbone interact. energy: -0.622
local terms energy: -103.955340
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -20.104
tors. eta vs tors. theta energy: -19.427
Dist. restrs. and SS energy: 5.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -322.900058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.900058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.065420 (E_RNA)
where:
Base-Base interactions energy: -212.319
where: short stacking energy: -90.679
Base-Backbone interact. energy: 0.698
local terms energy: -116.663415
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -22.583
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -23.339
Dist. restrs. and SS energy: 5.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -261.605736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.605736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.615338 (E_RNA)
where:
Base-Base interactions energy: -181.309
where: short stacking energy: -74.662
Base-Backbone interact. energy: -1.237
local terms energy: -84.422732
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -8.412
tors. eta vs tors. theta energy: -7.445
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -260.260543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.260543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.403981 (E_RNA)
where:
Base-Base interactions energy: -187.964
where: short stacking energy: -69.428
Base-Backbone interact. energy: 0.651
local terms energy: -90.550560
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -25.101
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -13.389
Dist. restrs. and SS energy: 17.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -185.853593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.853593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.781596 (E_RNA)
where:
Base-Base interactions energy: -124.056
where: short stacking energy: -57.397
Base-Backbone interact. energy: 0.301
local terms energy: -79.026242
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -20.421
flat angles P-C4'-P energy: -2.547
tors. eta vs tors. theta energy: -8.948
Dist. restrs. and SS energy: 16.928 (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: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -430.127719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.127719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.073288 (E_RNA)
where:
Base-Base interactions energy: -314.416
where: short stacking energy: -110.120
Base-Backbone interact. energy: -1.380
local terms energy: -116.339744
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -30.074
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -370.833264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.833264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.142960 (E_RNA)
where:
Base-Base interactions energy: -244.921
where: short stacking energy: -99.843
Base-Backbone interact. energy: -0.274
local terms energy: -129.947370
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -25.780
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -383.537168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.537168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.245041 (E_RNA)
where:
Base-Base interactions energy: -277.993
where: short stacking energy: -124.351
Base-Backbone interact. energy: -0.392
local terms energy: -110.173375
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -27.069
Dist. restrs. and SS energy: 4.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -359.488749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.488749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.957586 (E_RNA)
where:
Base-Base interactions energy: -248.100
where: short stacking energy: -116.468
Base-Backbone interact. energy: -1.086
local terms energy: -114.771892
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -25.566
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -25.026
Dist. restrs. and SS energy: 4.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -316.346708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.346708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.886328 (E_RNA)
where:
Base-Base interactions energy: -213.640
where: short stacking energy: -90.398
Base-Backbone interact. energy: -0.175
local terms energy: -108.071752
where:
bonds (distance) C4'-P energy: -26.477
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -12.228
tors. eta vs tors. theta energy: -19.688
Dist. restrs. and SS energy: 5.540 (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: 2
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -293.882355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.882355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.929903 (E_RNA)
where:
Base-Base interactions energy: -210.731
where: short stacking energy: -86.159
Base-Backbone interact. energy: -0.445
local terms energy: -91.754121
where:
bonds (distance) C4'-P energy: -15.789
bonds (distance) P-C4' energy: -18.992
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -11.417
Dist. restrs. and SS energy: 9.048 (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: 3
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -274.068258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.068258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.846283 (E_RNA)
where:
Base-Base interactions energy: -198.483
where: short stacking energy: -79.010
Base-Backbone interact. energy: -0.163
local terms energy: -81.199627
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -22.449
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -14.151
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: 8, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -204.998926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.908306 (E_RNA)
where:
Base-Base interactions energy: -134.596
where: short stacking energy: -55.009
Base-Backbone interact. energy: -1.512
local terms energy: -79.800358
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -13.490
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -10.454
Dist. restrs. and SS energy: 10.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -415.169477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.169477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.520004 (E_RNA)
where:
Base-Base interactions energy: -295.326
where: short stacking energy: -115.420
Base-Backbone interact. energy: 0.229
local terms energy: -122.984827
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -26.248
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -29.792
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -412.477055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.477055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.708674 (E_RNA)
where:
Base-Base interactions energy: -282.078
where: short stacking energy: -116.469
Base-Backbone interact. energy: -0.239
local terms energy: -132.391788
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -27.888
flat angles P-C4'-P energy: -17.007
tors. eta vs tors. theta energy: -29.115
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: 3, replica: 6
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -387.564918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.564918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.829450 (E_RNA)
where:
Base-Base interactions energy: -269.321
where: short stacking energy: -112.960
Base-Backbone interact. energy: -1.401
local terms energy: -122.107485
where:
bonds (distance) C4'-P energy: -31.115
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -21.941
Dist. restrs. and SS energy: 5.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -366.340366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.773131 (E_RNA)
where:
Base-Base interactions energy: -261.905
where: short stacking energy: -105.072
Base-Backbone interact. energy: -0.833
local terms energy: -106.035580
where:
bonds (distance) C4'-P energy: -19.920
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -21.550
flat angles P-C4'-P energy: -11.730
tors. eta vs tors. theta energy: -24.402
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -302.292698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.292698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.845696 (E_RNA)
where:
Base-Base interactions energy: -204.923
where: short stacking energy: -80.818
Base-Backbone interact. energy: -1.054
local terms energy: -100.320923
where:
bonds (distance) C4'-P energy: -18.425
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -11.333
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -331.207371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.561935 (E_RNA)
where:
Base-Base interactions energy: -240.182
where: short stacking energy: -110.727
Base-Backbone interact. energy: -0.453
local terms energy: -102.578041
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -10.767
tors. eta vs tors. theta energy: -26.701
Dist. restrs. and SS energy: 9.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -283.547197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.547197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.978705 (E_RNA)
where:
Base-Base interactions energy: -205.741
where: short stacking energy: -83.077
Base-Backbone interact. energy: -1.269
local terms energy: -84.008474
where:
bonds (distance) C4'-P energy: -19.743
bonds (distance) P-C4' energy: -18.488
flat angles C4'-P-C4' energy: -14.009
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -18.372
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -243.994645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.994645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.996533 (E_RNA)
where:
Base-Base interactions energy: -164.150
where: short stacking energy: -64.629
Base-Backbone interact. energy: -0.300
local terms energy: -95.546400
where:
bonds (distance) C4'-P energy: -24.605
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -12.572
Dist. restrs. and SS energy: 16.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -423.756019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.612210 (E_RNA)
where:
Base-Base interactions energy: -292.525
where: short stacking energy: -126.548
Base-Backbone interact. energy: -0.307
local terms energy: -135.159475
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -27.501
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -388.826179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.826179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.510629 (E_RNA)
where:
Base-Base interactions energy: -277.385
where: short stacking energy: -104.277
Base-Backbone interact. energy: -0.409
local terms energy: -112.830145
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -21.131
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -26.823
Dist. restrs. and SS energy: 1.684 (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: 6
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -371.845731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.845731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.224643 (E_RNA)
where:
Base-Base interactions energy: -259.576
where: short stacking energy: -108.025
Base-Backbone interact. energy: -1.682
local terms energy: -116.967189
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -24.615
Dist. restrs. and SS energy: 6.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -362.537612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.918000 (E_RNA)
where:
Base-Base interactions energy: -264.653
where: short stacking energy: -106.491
Base-Backbone interact. energy: -0.314
local terms energy: -101.950654
where:
bonds (distance) C4'-P energy: -20.224
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -25.116
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -18.977
Dist. restrs. and SS energy: 4.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -339.259012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.259012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.273701 (E_RNA)
where:
Base-Base interactions energy: -251.878
where: short stacking energy: -106.145
Base-Backbone interact. energy: 0.880
local terms energy: -94.548647
where:
bonds (distance) C4'-P energy: -17.713
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -26.294
flat angles P-C4'-P energy: -5.712
tors. eta vs tors. theta energy: -23.814
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -328.322591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.322591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.199417 (E_RNA)
where:
Base-Base interactions energy: -230.516
where: short stacking energy: -107.555
Base-Backbone interact. energy: -0.221
local terms energy: -105.461946
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -21.394
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -22.205
Dist. restrs. and SS energy: 7.877 (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: 24
Temperature: 1.285714
Total energy: -276.129101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.129101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.558495 (E_RNA)
where:
Base-Base interactions energy: -185.263
where: short stacking energy: -81.719
Base-Backbone interact. energy: -0.602
local terms energy: -102.725502
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -14.108
tors. eta vs tors. theta energy: -15.487
Dist. restrs. and SS energy: 12.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -242.597985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.703191 (E_RNA)
where:
Base-Base interactions energy: -161.484
where: short stacking energy: -69.709
Base-Backbone interact. energy: 0.489
local terms energy: -101.708598
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -21.498
flat angles C4'-P-C4' energy: -24.991
flat angles P-C4'-P energy: -15.581
tors. eta vs tors. theta energy: -16.997
Dist. restrs. and SS energy: 20.105 (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: 4
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -425.114952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.114952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.646618 (E_RNA)
where:
Base-Base interactions energy: -293.782
where: short stacking energy: -127.073
Base-Backbone interact. energy: -0.495
local terms energy: -134.032173
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -19.370
tors. eta vs tors. theta energy: -26.247
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -393.825313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.825313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.192661 (E_RNA)
where:
Base-Base interactions energy: -279.928
where: short stacking energy: -113.713
Base-Backbone interact. energy: -1.039
local terms energy: -118.184450
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -24.176
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -24.392
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -376.433910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.433910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.579158 (E_RNA)
where:
Base-Base interactions energy: -266.405
where: short stacking energy: -114.819
Base-Backbone interact. energy: 2.131
local terms energy: -119.305620
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -13.394
tors. eta vs tors. theta energy: -25.973
Dist. restrs. and SS energy: 7.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -361.125539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.451316 (E_RNA)
where:
Base-Base interactions energy: -251.791
where: short stacking energy: -102.910
Base-Backbone interact. energy: -0.524
local terms energy: -114.179884
where:
bonds (distance) C4'-P energy: -23.692
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -22.552
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -336.005084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.005084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.809025 (E_RNA)
where:
Base-Base interactions energy: -231.464
where: short stacking energy: -88.092
Base-Backbone interact. energy: -0.862
local terms energy: -110.778000
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -20.478
flat angles P-C4'-P energy: -9.318
tors. eta vs tors. theta energy: -22.294
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -296.642951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.642951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.472418 (E_RNA)
where:
Base-Base interactions energy: -185.391
where: short stacking energy: -85.822
Base-Backbone interact. energy: -0.475
local terms energy: -120.606168
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -21.096
Dist. restrs. and SS energy: 9.829 (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: 25
Temperature: 1.285714
Total energy: -279.798980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.798980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.617268 (E_RNA)
where:
Base-Base interactions energy: -213.309
where: short stacking energy: -94.205
Base-Backbone interact. energy: -0.872
local terms energy: -78.717811
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -10.906
flat angles C4'-P-C4' energy: -16.223
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -17.293
Dist. restrs. and SS energy: 10.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -230.779719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.779719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.620673 (E_RNA)
where:
Base-Base interactions energy: -164.717
where: short stacking energy: -54.389
Base-Backbone interact. energy: 1.241
local terms energy: -75.144025
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -18.291
flat angles C4'-P-C4' energy: -14.577
flat angles P-C4'-P energy: -11.970
tors. eta vs tors. theta energy: -8.487
Dist. restrs. and SS energy: 7.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -420.733386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.733386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.002264 (E_RNA)
where:
Base-Base interactions energy: -291.603
where: short stacking energy: -114.617
Base-Backbone interact. energy: -0.541
local terms energy: -133.443589
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -19.341
tors. eta vs tors. theta energy: -25.941
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -390.809093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.809093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.989651 (E_RNA)
where:
Base-Base interactions energy: -285.332
where: short stacking energy: -120.692
Base-Backbone interact. energy: -0.865
local terms energy: -111.328659
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -18.372
flat angles P-C4'-P energy: -15.572
tors. eta vs tors. theta energy: -27.941
Dist. restrs. and SS energy: 5.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -371.555703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.555703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.410400 (E_RNA)
where:
Base-Base interactions energy: -253.042
where: short stacking energy: -107.629
Base-Backbone interact. energy: -0.269
local terms energy: -122.202600
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -25.489
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -25.107
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -370.078928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.078928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.743700 (E_RNA)
where:
Base-Base interactions energy: -264.431
where: short stacking energy: -105.893
Base-Backbone interact. energy: -1.068
local terms energy: -110.244274
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -19.938
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: 5, replica: 7
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -302.767626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.767626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.742055 (E_RNA)
where:
Base-Base interactions energy: -199.868
where: short stacking energy: -86.604
Base-Backbone interact. energy: -0.337
local terms energy: -110.069965
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -23.690
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -16.789
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -321.095014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.095014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.370068 (E_RNA)
where:
Base-Base interactions energy: -230.006
where: short stacking energy: -95.316
Base-Backbone interact. energy: -0.277
local terms energy: -99.398470
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -19.646
Dist. restrs. and SS energy: 8.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -308.488865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.488865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.893116 (E_RNA)
where:
Base-Base interactions energy: -222.909
where: short stacking energy: -102.098
Base-Backbone interact. energy: -0.752
local terms energy: -94.232078
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -20.249
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -14.751
Dist. restrs. and SS energy: 9.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -263.924852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.924852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.661905 (E_RNA)
where:
Base-Base interactions energy: -182.022
where: short stacking energy: -70.805
Base-Backbone interact. energy: -0.157
local terms energy: -89.482709
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -20.483
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -15.316
Dist. restrs. and SS energy: 7.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -415.509636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.037887 (E_RNA)
where:
Base-Base interactions energy: -295.722
where: short stacking energy: -124.695
Base-Backbone interact. energy: -0.192
local terms energy: -127.434123
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -23.812
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.310 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -385.321230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.321230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.027517 (E_RNA)
where:
Base-Base interactions energy: -271.742
where: short stacking energy: -107.654
Base-Backbone interact. energy: -0.457
local terms energy: -116.828709
where:
bonds (distance) C4'-P energy: -19.294
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -24.945
flat angles P-C4'-P energy: -19.048
tors. eta vs tors. theta energy: -25.870
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -393.404769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.404769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.137714 (E_RNA)
where:
Base-Base interactions energy: -271.131
where: short stacking energy: -106.923
Base-Backbone interact. energy: -0.358
local terms energy: -127.592064
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -18.119
tors. eta vs tors. theta energy: -29.254
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -371.683863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.683863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.968669 (E_RNA)
where:
Base-Base interactions energy: -262.901
where: short stacking energy: -104.612
Base-Backbone interact. energy: 0.083
local terms energy: -116.151537
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -21.460
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -23.454
Dist. restrs. and SS energy: 7.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -307.590224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.590224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.965901 (E_RNA)
where:
Base-Base interactions energy: -208.374
where: short stacking energy: -77.015
Base-Backbone interact. energy: -0.774
local terms energy: -101.974438
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -22.673
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -18.202
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -319.150185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.150185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.683229 (E_RNA)
where:
Base-Base interactions energy: -213.984
where: short stacking energy: -88.769
Base-Backbone interact. energy: -0.127
local terms energy: -112.877015
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -25.775
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -17.139
Dist. restrs. and SS energy: 7.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -275.422587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.422587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.322489 (E_RNA)
where:
Base-Base interactions energy: -200.255
where: short stacking energy: -87.506
Base-Backbone interact. energy: 0.629
local terms energy: -89.696462
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -25.586
flat angles P-C4'-P energy: -8.429
tors. eta vs tors. theta energy: -15.472
Dist. restrs. and SS energy: 13.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -259.523813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.523813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.502235 (E_RNA)
where:
Base-Base interactions energy: -195.004
where: short stacking energy: -73.201
Base-Backbone interact. energy: 0.061
local terms energy: -68.573493
where:
bonds (distance) C4'-P energy: -15.562
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -7.961
flat angles P-C4'-P energy: -6.679
tors. eta vs tors. theta energy: -17.569
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -415.613824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.655108 (E_RNA)
where:
Base-Base interactions energy: -292.065
where: short stacking energy: -109.171
Base-Backbone interact. energy: -0.189
local terms energy: -126.400238
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -22.316
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -389.095154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.095154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.051622 (E_RNA)
where:
Base-Base interactions energy: -264.279
where: short stacking energy: -111.527
Base-Backbone interact. energy: 1.029
local terms energy: -130.802157
where:
bonds (distance) C4'-P energy: -26.848
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -30.153
Dist. restrs. and SS energy: 4.956 (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: 8
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -393.263929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.263929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.094339 (E_RNA)
where:
Base-Base interactions energy: -283.061
where: short stacking energy: -115.919
Base-Backbone interact. energy: 2.086
local terms energy: -120.445703
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -30.106
Dist. restrs. and SS energy: 5.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -354.364757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.364757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.029043 (E_RNA)
where:
Base-Base interactions energy: -252.944
where: short stacking energy: -109.795
Base-Backbone interact. energy: 0.188
local terms energy: -108.272841
where:
bonds (distance) C4'-P energy: -14.064
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: -23.453
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -308.604619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.604619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.051359 (E_RNA)
where:
Base-Base interactions energy: -205.744
where: short stacking energy: -86.807
Base-Backbone interact. energy: -0.452
local terms energy: -110.855753
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -20.470
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: -18.738
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: 6, replica: 7
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -308.692290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.692290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.433664 (E_RNA)
where:
Base-Base interactions energy: -211.483
where: short stacking energy: -81.340
Base-Backbone interact. energy: -0.581
local terms energy: -102.596685
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -28.089
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -20.278
Dist. restrs. and SS energy: 5.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -304.579528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.579528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.586243 (E_RNA)
where:
Base-Base interactions energy: -207.300
where: short stacking energy: -88.964
Base-Backbone interact. energy: -0.201
local terms energy: -105.339645
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -28.272
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -10.618
tors. eta vs tors. theta energy: -17.304
Dist. restrs. and SS energy: 8.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -240.609423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.609423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.624193 (E_RNA)
where:
Base-Base interactions energy: -170.340
where: short stacking energy: -72.558
Base-Backbone interact. energy: -0.690
local terms energy: -85.593743
where:
bonds (distance) C4'-P energy: -13.935
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -3.770
tors. eta vs tors. theta energy: -12.011
Dist. restrs. and SS energy: 16.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -428.657870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.657870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.821870 (E_RNA)
where:
Base-Base interactions energy: -296.083
where: short stacking energy: -107.242
Base-Backbone interact. energy: -1.675
local terms energy: -135.064274
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -33.031
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -20.895
Dist. restrs. and SS energy: 4.164 (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: 8
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -399.339208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.339208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.365654 (E_RNA)
where:
Base-Base interactions energy: -284.323
where: short stacking energy: -120.897
Base-Backbone interact. energy: -1.194
local terms energy: -125.415431
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -24.980
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -32.926
Dist. restrs. and SS energy: 9.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -374.501705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.501705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.718481 (E_RNA)
where:
Base-Base interactions energy: -265.177
where: short stacking energy: -104.572
Base-Backbone interact. energy: -0.545
local terms energy: -115.996178
where:
bonds (distance) C4'-P energy: -22.785
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -22.108
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -27.970
Dist. restrs. and SS energy: 7.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -347.695108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.695108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.102526 (E_RNA)
where:
Base-Base interactions energy: -254.380
where: short stacking energy: -112.609
Base-Backbone interact. energy: -1.222
local terms energy: -98.500586
where:
bonds (distance) C4'-P energy: -27.172
bonds (distance) P-C4' energy: -20.381
flat angles C4'-P-C4' energy: -20.280
flat angles P-C4'-P energy: -9.915
tors. eta vs tors. theta energy: -20.753
Dist. restrs. and SS energy: 6.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -326.383977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.383977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.848904 (E_RNA)
where:
Base-Base interactions energy: -223.048
where: short stacking energy: -97.396
Base-Backbone interact. energy: 2.366
local terms energy: -113.167044
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -20.598
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -22.142
Dist. restrs. and SS energy: 7.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -301.205521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.205521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.240466 (E_RNA)
where:
Base-Base interactions energy: -210.132
where: short stacking energy: -84.804
Base-Backbone interact. energy: -1.451
local terms energy: -105.729928
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -15.129
tors. eta vs tors. theta energy: -14.823
Dist. restrs. and SS energy: 14.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -259.285102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.285102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.989270 (E_RNA)
where:
Base-Base interactions energy: -184.759
where: short stacking energy: -75.385
Base-Backbone interact. energy: 1.599
local terms energy: -91.243118
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -19.589
flat angles P-C4'-P energy: -6.571
tors. eta vs tors. theta energy: -16.096
Dist. restrs. and SS energy: 14.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -230.701646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.701646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.814745 (E_RNA)
where:
Base-Base interactions energy: -153.063
where: short stacking energy: -68.780
Base-Backbone interact. energy: -2.151
local terms energy: -92.601135
where:
bonds (distance) C4'-P energy: -19.224
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -22.384
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -13.841
Dist. restrs. and SS energy: 17.113 (S_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: 30
Temperature: 0.900000
Total energy: -402.132626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.132626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.652308 (E_RNA)
where:
Base-Base interactions energy: -285.555
where: short stacking energy: -118.624
Base-Backbone interact. energy: -0.449
local terms energy: -128.595472
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -31.451
Dist. restrs. and SS energy: 5.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.947 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -419.332776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.332776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.644110 (E_RNA)
where:
Base-Base interactions energy: -291.487
where: short stacking energy: -107.530
Base-Backbone interact. energy: -1.947
local terms energy: -129.238577
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -23.253
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -380.058766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.058766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.565249 (E_RNA)
where:
Base-Base interactions energy: -261.304
where: short stacking energy: -113.902
Base-Backbone interact. energy: -1.612
local terms energy: -120.944174
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -20.639
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -24.966
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -352.639187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.639187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.713328 (E_RNA)
where:
Base-Base interactions energy: -246.120
where: short stacking energy: -113.216
Base-Backbone interact. energy: -0.531
local terms energy: -111.062376
where:
bonds (distance) C4'-P energy: -23.878
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -20.369
flat angles P-C4'-P energy: -16.388
tors. eta vs tors. theta energy: -25.592
Dist. restrs. and SS energy: 5.074 (S_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: 30
Temperature: 1.157143
Total energy: -341.495208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.544544 (E_RNA)
where:
Base-Base interactions energy: -239.592
where: short stacking energy: -103.170
Base-Backbone interact. energy: -1.246
local terms energy: -106.706464
where:
bonds (distance) C4'-P energy: -23.919
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -27.055
flat angles P-C4'-P energy: -10.056
tors. eta vs tors. theta energy: -20.699
Dist. restrs. and SS energy: 6.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -308.405085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.405085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.873125 (E_RNA)
where:
Base-Base interactions energy: -228.708
where: short stacking energy: -84.406
Base-Backbone interact. energy: 0.156
local terms energy: -91.290745
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -20.868
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -7.578
tors. eta vs tors. theta energy: -17.123
Dist. restrs. and SS energy: 8.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -230.372152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.372152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.333535 (E_RNA)
where:
Base-Base interactions energy: -167.213
where: short stacking energy: -72.221
Base-Backbone interact. energy: 0.751
local terms energy: -73.871178
where:
bonds (distance) C4'-P energy: -6.059
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -21.620
flat angles P-C4'-P energy: -5.699
tors. eta vs tors. theta energy: -11.167
Dist. restrs. and SS energy: 9.961 (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: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -243.254086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.254086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.784307 (E_RNA)
where:
Base-Base interactions energy: -171.050
where: short stacking energy: -70.356
Base-Backbone interact. energy: 0.496
local terms energy: -85.313731
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -22.450
flat angles C4'-P-C4' energy: -11.633
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -11.231
Dist. restrs. and SS energy: 11.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -410.730388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.730388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.794629 (E_RNA)
where:
Base-Base interactions energy: -290.328
where: short stacking energy: -120.963
Base-Backbone interact. energy: 0.499
local terms energy: -128.908862
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -19.943
tors. eta vs tors. theta energy: -31.585
Dist. restrs. and SS energy: 6.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -405.857701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.787242 (E_RNA)
where:
Base-Base interactions energy: -288.804
where: short stacking energy: -106.057
Base-Backbone interact. energy: -0.775
local terms energy: -120.208526
where:
bonds (distance) C4'-P energy: -24.606
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -18.267
Dist. restrs. and SS energy: 3.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -347.980619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.980619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.537844 (E_RNA)
where:
Base-Base interactions energy: -239.888
where: short stacking energy: -108.855
Base-Backbone interact. energy: -2.474
local terms energy: -112.276328
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -26.069
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -25.825
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -364.489293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.489293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.565595 (E_RNA)
where:
Base-Base interactions energy: -249.422
where: short stacking energy: -96.030
Base-Backbone interact. energy: 0.648
local terms energy: -120.791259
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -22.761
Dist. restrs. and SS energy: 5.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -341.383278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.383278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.922562 (E_RNA)
where:
Base-Base interactions energy: -227.832
where: short stacking energy: -102.153
Base-Backbone interact. energy: -0.092
local terms energy: -124.998760
where:
bonds (distance) C4'-P energy: -22.813
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -20.151
Dist. restrs. and SS energy: 11.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -312.867369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.867369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.159082 (E_RNA)
where:
Base-Base interactions energy: -224.500
where: short stacking energy: -91.175
Base-Backbone interact. energy: 0.040
local terms energy: -95.785445
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -24.987
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -17.596
Dist. restrs. and SS energy: 7.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -237.628355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.628355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.955607 (E_RNA)
where:
Base-Base interactions energy: -155.055
where: short stacking energy: -68.366
Base-Backbone interact. energy: -0.426
local terms energy: -96.329586
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -24.158
flat angles C4'-P-C4' energy: -20.785
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -8.493
Dist. restrs. and SS energy: 12.327 (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: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -238.486191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.486191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.064658 (E_RNA)
where:
Base-Base interactions energy: -172.565
where: short stacking energy: -74.281
Base-Backbone interact. energy: -0.257
local terms energy: -80.315941
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -3.057
tors. eta vs tors. theta energy: -8.153
Dist. restrs. and SS energy: 14.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -404.367793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.367793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.074848 (E_RNA)
where:
Base-Base interactions energy: -296.382
where: short stacking energy: -118.298
Base-Backbone interact. energy: -0.287
local terms energy: -112.406099
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -30.968
flat angles C4'-P-C4' energy: -23.929
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -20.575
Dist. restrs. and SS energy: 4.707 (S_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: 32
Temperature: 0.964286
Total energy: -415.092993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.092993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.792995 (E_RNA)
where:
Base-Base interactions energy: -283.666
where: short stacking energy: -121.233
Base-Backbone interact. energy: -0.759
local terms energy: -144.507438
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -25.711
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -29.580
Dist. restrs. and SS energy: 13.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -361.524353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.524353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.684144 (E_RNA)
where:
Base-Base interactions energy: -240.180
where: short stacking energy: -109.898
Base-Backbone interact. energy: -0.125
local terms energy: -126.379175
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -24.648
Dist. restrs. and SS energy: 5.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -358.258804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.258804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.284349 (E_RNA)
where:
Base-Base interactions energy: -256.305
where: short stacking energy: -102.669
Base-Backbone interact. energy: 0.081
local terms energy: -106.060767
where:
bonds (distance) C4'-P energy: -19.824
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -20.242
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -18.396
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -356.816504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.816504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.966304 (E_RNA)
where:
Base-Base interactions energy: -249.536
where: short stacking energy: -112.126
Base-Backbone interact. energy: 0.370
local terms energy: -112.800488
where:
bonds (distance) C4'-P energy: -17.690
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -26.753
Dist. restrs. and SS energy: 5.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -311.572798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.572798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.795430 (E_RNA)
where:
Base-Base interactions energy: -222.140
where: short stacking energy: -90.973
Base-Backbone interact. energy: -0.239
local terms energy: -94.415710
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -12.925
flat angles P-C4'-P energy: -6.948
tors. eta vs tors. theta energy: -22.641
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -256.116342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.116342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.424825 (E_RNA)
where:
Base-Base interactions energy: -171.963
where: short stacking energy: -68.415
Base-Backbone interact. energy: -0.391
local terms energy: -96.070389
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -15.182
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -7.635
Dist. restrs. and SS energy: 12.308 (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: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -225.713246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.713246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.169921 (E_RNA)
where:
Base-Base interactions energy: -158.589
where: short stacking energy: -66.923
Base-Backbone interact. energy: 0.208
local terms energy: -79.920172
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -13.973
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -6.460
Dist. restrs. and SS energy: 12.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -420.894059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.894059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.893562 (E_RNA)
where:
Base-Base interactions energy: -300.113
where: short stacking energy: -116.373
Base-Backbone interact. energy: -0.751
local terms energy: -122.029476
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -17.375
tors. eta vs tors. theta energy: -23.421
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -412.148125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.148125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.746268 (E_RNA)
where:
Base-Base interactions energy: -286.788
where: short stacking energy: -120.078
Base-Backbone interact. energy: 0.323
local terms energy: -136.256324
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -29.151
Dist. restrs. and SS energy: 8.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -353.343450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.343450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.334253 (E_RNA)
where:
Base-Base interactions energy: -256.159
where: short stacking energy: -104.327
Base-Backbone interact. energy: -1.412
local terms energy: -100.763491
where:
bonds (distance) C4'-P energy: -22.830
bonds (distance) P-C4' energy: -21.659
flat angles C4'-P-C4' energy: -23.747
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -19.606
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -346.270739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.270739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.047460 (E_RNA)
where:
Base-Base interactions energy: -243.069
where: short stacking energy: -95.941
Base-Backbone interact. energy: 0.111
local terms energy: -110.088998
where:
bonds (distance) C4'-P energy: -19.391
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -24.131
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -20.711
Dist. restrs. and SS energy: 6.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -345.096912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.096912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.635052 (E_RNA)
where:
Base-Base interactions energy: -244.531
where: short stacking energy: -101.533
Base-Backbone interact. energy: -0.334
local terms energy: -107.770136
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -19.848
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -23.042
Dist. restrs. and SS energy: 7.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -306.352245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.352245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.522748 (E_RNA)
where:
Base-Base interactions energy: -216.229
where: short stacking energy: -92.937
Base-Backbone interact. energy: -0.171
local terms energy: -104.397831
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -19.748
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -17.233
Dist. restrs. and SS energy: 14.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -252.691442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.691442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.538327 (E_RNA)
where:
Base-Base interactions energy: -178.383
where: short stacking energy: -60.395
Base-Backbone interact. energy: -0.162
local terms energy: -92.640976
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -8.453
Dist. restrs. and SS energy: 16.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -292.106906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.106906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.055444 (E_RNA)
where:
Base-Base interactions energy: -194.601
where: short stacking energy: -94.286
Base-Backbone interact. energy: 0.751
local terms energy: -108.205555
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -23.363
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -27.059
Dist. restrs. and SS energy: 9.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -420.530117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.530117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.423708 (E_RNA)
where:
Base-Base interactions energy: -292.454
where: short stacking energy: -116.078
Base-Backbone interact. energy: -2.371
local terms energy: -128.621685
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -33.209
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -20.289
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -423.634194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.634194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.388216 (E_RNA)
where:
Base-Base interactions energy: -301.366
where: short stacking energy: -125.480
Base-Backbone interact. energy: -0.576
local terms energy: -127.455524
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -23.236
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -30.971
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -354.618553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.618553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.716881 (E_RNA)
where:
Base-Base interactions energy: -247.436
where: short stacking energy: -103.555
Base-Backbone interact. energy: -1.596
local terms energy: -115.685604
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -25.149
flat angles C4'-P-C4' energy: -27.201
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -20.278
Dist. restrs. and SS energy: 10.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -326.067454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.067454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.328863 (E_RNA)
where:
Base-Base interactions energy: -225.845
where: short stacking energy: -93.379
Base-Backbone interact. energy: -1.346
local terms energy: -103.138147
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -23.483
flat angles P-C4'-P energy: -7.846
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -344.459545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.459545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.336404 (E_RNA)
where:
Base-Base interactions energy: -232.488
where: short stacking energy: -95.550
Base-Backbone interact. energy: -1.018
local terms energy: -118.830786
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -22.220
Dist. restrs. and SS energy: 7.877 (S_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: 34
Temperature: 1.221429
Total energy: -299.677796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.677796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.658856 (E_RNA)
where:
Base-Base interactions energy: -223.837
where: short stacking energy: -92.532
Base-Backbone interact. energy: 0.954
local terms energy: -86.327091
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -14.028
Dist. restrs. and SS energy: 8.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -312.347915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.347915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.982937 (E_RNA)
where:
Base-Base interactions energy: -222.020
where: short stacking energy: -92.252
Base-Backbone interact. energy: 0.570
local terms energy: -100.532470
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -21.396
flat angles C4'-P-C4' energy: -22.138
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -20.105
Dist. restrs. and SS energy: 9.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -258.372714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.372714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.868343 (E_RNA)
where:
Base-Base interactions energy: -182.468
where: short stacking energy: -74.585
Base-Backbone interact. energy: -0.519
local terms energy: -88.054183
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -10.761
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -12.924
Dist. restrs. and SS energy: 10.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -412.291879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.291879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.212472 (E_RNA)
where:
Base-Base interactions energy: -296.677
where: short stacking energy: -117.974
Base-Backbone interact. energy: -2.253
local terms energy: -116.282014
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -25.001
flat angles C4'-P-C4' energy: -28.218
flat angles P-C4'-P energy: -12.808
tors. eta vs tors. theta energy: -20.257
Dist. restrs. and SS energy: 2.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -412.945519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.945519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.143165 (E_RNA)
where:
Base-Base interactions energy: -298.899
where: short stacking energy: -125.713
Base-Backbone interact. energy: -0.045
local terms energy: -120.199517
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -24.443
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -29.035
Dist. restrs. and SS energy: 6.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -353.119774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.119774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.992566 (E_RNA)
where:
Base-Base interactions energy: -254.947
where: short stacking energy: -96.734
Base-Backbone interact. energy: -0.942
local terms energy: -106.103304
where:
bonds (distance) C4'-P energy: -24.137
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -9.878
tors. eta vs tors. theta energy: -16.868
Dist. restrs. and SS energy: 8.873 (S_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: 35
Temperature: 1.092857
Total energy: -358.304593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.304593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.021373 (E_RNA)
where:
Base-Base interactions energy: -241.385
where: short stacking energy: -95.577
Base-Backbone interact. energy: -0.377
local terms energy: -123.259602
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -25.144
Dist. restrs. and SS energy: 6.717 (S_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: 35
Temperature: 1.157143
Total energy: -341.974035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.974035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.888100 (E_RNA)
where:
Base-Base interactions energy: -233.994
where: short stacking energy: -96.865
Base-Backbone interact. energy: -0.295
local terms energy: -114.599898
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -31.512
flat angles C4'-P-C4' energy: -22.581
flat angles P-C4'-P energy: -15.410
tors. eta vs tors. theta energy: -20.443
Dist. restrs. and SS energy: 6.914 (S_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: 35
Temperature: 1.221429
Total energy: -292.478160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.941773 (E_RNA)
where:
Base-Base interactions energy: -197.308
where: short stacking energy: -84.212
Base-Backbone interact. energy: -1.757
local terms energy: -101.877034
where:
bonds (distance) C4'-P energy: -21.750
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -23.433
flat angles P-C4'-P energy: -15.793
tors. eta vs tors. theta energy: -15.335
Dist. restrs. and SS energy: 8.464 (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: 7
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -310.370013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.370013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.737867 (E_RNA)
where:
Base-Base interactions energy: -217.284
where: short stacking energy: -81.667
Base-Backbone interact. energy: -0.251
local terms energy: -102.491384
where:
bonds (distance) C4'-P energy: -19.644
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -25.238
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -17.572
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -255.751157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.751157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.376956 (E_RNA)
where:
Base-Base interactions energy: -177.783
where: short stacking energy: -55.906
Base-Backbone interact. energy: -1.546
local terms energy: -85.047388
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -19.519
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -10.502
Dist. restrs. and SS energy: 8.626 (S_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: 36
Temperature: 0.900000
Total energy: -415.927980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.927980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.696305 (E_RNA)
where:
Base-Base interactions energy: -304.085
where: short stacking energy: -119.100
Base-Backbone interact. energy: -0.482
local terms energy: -118.547265
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -9.914
tors. eta vs tors. theta energy: -29.169
Dist. restrs. and SS energy: 6.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -405.796590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.796590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.994325 (E_RNA)
where:
Base-Base interactions energy: -294.706
where: short stacking energy: -116.716
Base-Backbone interact. energy: 1.039
local terms energy: -115.327003
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -23.439
flat angles P-C4'-P energy: -17.321
tors. eta vs tors. theta energy: -21.945
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -352.077054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.077054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.823542 (E_RNA)
where:
Base-Base interactions energy: -234.868
where: short stacking energy: -106.639
Base-Backbone interact. energy: -0.849
local terms energy: -121.107166
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -23.202
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -25.266
Dist. restrs. and SS energy: 4.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -353.094547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.094547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.859472 (E_RNA)
where:
Base-Base interactions energy: -251.474
where: short stacking energy: -107.211
Base-Backbone interact. energy: 0.083
local terms energy: -110.468446
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -17.393
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: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -345.293106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.293106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.148760 (E_RNA)
where:
Base-Base interactions energy: -246.394
where: short stacking energy: -94.788
Base-Backbone interact. energy: -0.554
local terms energy: -102.200778
where:
bonds (distance) C4'-P energy: -19.642
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -23.065
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -17.034
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: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -296.841470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.841470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.074482 (E_RNA)
where:
Base-Base interactions energy: -201.150
where: short stacking energy: -89.460
Base-Backbone interact. energy: -1.252
local terms energy: -109.672426
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -5.846
tors. eta vs tors. theta energy: -20.399
Dist. restrs. and SS energy: 15.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -289.766317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.766317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.447052 (E_RNA)
where:
Base-Base interactions energy: -207.719
where: short stacking energy: -83.276
Base-Backbone interact. energy: -0.534
local terms energy: -88.670037
where:
bonds (distance) C4'-P energy: -19.094
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -15.243
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -16.589
Dist. restrs. and SS energy: 6.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -270.457597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.457597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.383219 (E_RNA)
where:
Base-Base interactions energy: -196.342
where: short stacking energy: -85.994
Base-Backbone interact. energy: -0.049
local terms energy: -87.992326
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -23.276
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -14.661
Dist. restrs. and SS energy: 13.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -440.459942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.459942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.833058 (E_RNA)
where:
Base-Base interactions energy: -316.526
where: short stacking energy: -130.168
Base-Backbone interact. energy: -0.108
local terms energy: -127.198554
where:
bonds (distance) C4'-P energy: -27.211
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -24.034
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -27.537
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -406.218101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.206012 (E_RNA)
where:
Base-Base interactions energy: -282.130
where: short stacking energy: -113.358
Base-Backbone interact. energy: -1.150
local terms energy: -125.925388
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -22.185
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -344.583133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.583133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.286155 (E_RNA)
where:
Base-Base interactions energy: -232.877
where: short stacking energy: -93.952
Base-Backbone interact. energy: -0.739
local terms energy: -115.669800
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -21.763
flat angles C4'-P-C4' energy: -23.723
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -20.632
Dist. restrs. and SS energy: 4.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -328.997143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.997143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.565747 (E_RNA)
where:
Base-Base interactions energy: -226.170
where: short stacking energy: -86.341
Base-Backbone interact. energy: -0.819
local terms energy: -110.575932
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -15.770
Dist. restrs. and SS energy: 8.569 (S_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: 37
Temperature: 1.157143
Total energy: -349.951042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.951042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.447982 (E_RNA)
where:
Base-Base interactions energy: -238.830
where: short stacking energy: -106.189
Base-Backbone interact. energy: -1.263
local terms energy: -118.355312
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -23.929
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -24.045
Dist. restrs. and SS energy: 8.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -297.300388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.300388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.318383 (E_RNA)
where:
Base-Base interactions energy: -201.009
where: short stacking energy: -79.392
Base-Backbone interact. energy: -0.533
local terms energy: -106.776626
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -8.161
tors. eta vs tors. theta energy: -21.146
Dist. restrs. and SS energy: 11.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -252.619443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.619443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.502838 (E_RNA)
where:
Base-Base interactions energy: -176.931
where: short stacking energy: -73.637
Base-Backbone interact. energy: -0.504
local terms energy: -84.067634
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -13.534
Dist. restrs. and SS energy: 8.883 (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: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -252.582889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.582889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.151004 (E_RNA)
where:
Base-Base interactions energy: -189.137
where: short stacking energy: -67.562
Base-Backbone interact. energy: -1.233
local terms energy: -76.780762
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -13.137
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -8.944
Dist. restrs. and SS energy: 14.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -429.969911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.969911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.273764 (E_RNA)
where:
Base-Base interactions energy: -307.561
where: short stacking energy: -120.523
Base-Backbone interact. energy: -1.107
local terms energy: -124.605746
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -26.734
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -419.202754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.202754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.622137 (E_RNA)
where:
Base-Base interactions energy: -301.641
where: short stacking energy: -127.400
Base-Backbone interact. energy: -1.209
local terms energy: -120.113180
where:
bonds (distance) C4'-P energy: -28.791
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -24.347
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -25.677
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -358.295861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.295861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.994979 (E_RNA)
where:
Base-Base interactions energy: -243.598
where: short stacking energy: -113.588
Base-Backbone interact. energy: 1.105
local terms energy: -121.501521
where:
bonds (distance) C4'-P energy: -28.790
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -26.908
Dist. restrs. and SS energy: 5.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -334.798745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.798745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.464219 (E_RNA)
where:
Base-Base interactions energy: -229.654
where: short stacking energy: -82.577
Base-Backbone interact. energy: -0.275
local terms energy: -110.534553
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -14.052
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: 5, replica: 6
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -348.568060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.568060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.319968 (E_RNA)
where:
Base-Base interactions energy: -239.256
where: short stacking energy: -101.636
Base-Backbone interact. energy: -0.649
local terms energy: -112.415671
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -22.753
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -25.388
Dist. restrs. and SS energy: 3.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -304.225398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.225398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.144305 (E_RNA)
where:
Base-Base interactions energy: -201.551
where: short stacking energy: -87.562
Base-Backbone interact. energy: -0.020
local terms energy: -112.572712
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -19.753
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -20.108
Dist. restrs. and SS energy: 9.919 (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: 38
Temperature: 1.285714
Total energy: -261.834781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.834781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.993575 (E_RNA)
where:
Base-Base interactions energy: -192.520
where: short stacking energy: -86.932
Base-Backbone interact. energy: -0.197
local terms energy: -79.277195
where:
bonds (distance) C4'-P energy: -19.647
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -14.936
flat angles P-C4'-P energy: -13.399
tors. eta vs tors. theta energy: -11.678
Dist. restrs. and SS energy: 10.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -254.171551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.171551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.894360 (E_RNA)
where:
Base-Base interactions energy: -180.700
where: short stacking energy: -70.097
Base-Backbone interact. energy: -1.339
local terms energy: -81.855411
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -21.557
flat angles P-C4'-P energy: -4.494
tors. eta vs tors. theta energy: -11.065
Dist. restrs. and SS energy: 9.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -431.375247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.375247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.228619 (E_RNA)
where:
Base-Base interactions energy: -307.551
where: short stacking energy: -123.522
Base-Backbone interact. energy: -0.763
local terms energy: -125.914454
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -22.291
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -31.658
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: 2, replica: 4
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -410.840781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.840781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.577286 (E_RNA)
where:
Base-Base interactions energy: -293.530
where: short stacking energy: -123.357
Base-Backbone interact. energy: -0.395
local terms energy: -119.651422
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -23.561
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -26.838
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -359.587200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.587200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.539242 (E_RNA)
where:
Base-Base interactions energy: -247.551
where: short stacking energy: -93.126
Base-Backbone interact. energy: -1.122
local terms energy: -119.866251
where:
bonds (distance) C4'-P energy: -26.551
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -17.714
tors. eta vs tors. theta energy: -20.275
Dist. restrs. and SS energy: 8.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -368.874123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.874123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.334665 (E_RNA)
where:
Base-Base interactions energy: -253.726
where: short stacking energy: -104.555
Base-Backbone interact. energy: -1.506
local terms energy: -119.102089
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -20.754
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: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -347.466657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.466657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.367436 (E_RNA)
where:
Base-Base interactions energy: -240.862
where: short stacking energy: -100.601
Base-Backbone interact. energy: -0.137
local terms energy: -112.368196
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -15.624
Dist. restrs. and SS energy: 5.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -323.767068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.767068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.577209 (E_RNA)
where:
Base-Base interactions energy: -216.680
where: short stacking energy: -89.924
Base-Backbone interact. energy: -1.541
local terms energy: -112.356800
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -22.780
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -21.612
Dist. restrs. and SS energy: 6.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -288.612296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.612296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.745225 (E_RNA)
where:
Base-Base interactions energy: -195.944
where: short stacking energy: -81.463
Base-Backbone interact. energy: -1.713
local terms energy: -104.088443
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -24.023
flat angles P-C4'-P energy: -8.887
tors. eta vs tors. theta energy: -18.059
Dist. restrs. and SS energy: 13.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -276.901977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.901977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.399073 (E_RNA)
where:
Base-Base interactions energy: -191.468
where: short stacking energy: -88.715
Base-Backbone interact. energy: -0.592
local terms energy: -97.338789
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -23.174
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -8.259
tors. eta vs tors. theta energy: -15.105
Dist. restrs. and SS energy: 12.497 (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: 4
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -427.994342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.994342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.421547 (E_RNA)
where:
Base-Base interactions energy: -298.545
where: short stacking energy: -123.537
Base-Backbone interact. energy: -0.674
local terms energy: -132.202445
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -24.653
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -418.272153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.049406 (E_RNA)
where:
Base-Base interactions energy: -289.320
where: short stacking energy: -118.822
Base-Backbone interact. energy: -0.269
local terms energy: -131.460650
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -32.583
flat angles C4'-P-C4' energy: -22.300
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -28.186
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: 6
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -372.866533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.866533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.068418 (E_RNA)
where:
Base-Base interactions energy: -254.451
where: short stacking energy: -113.692
Base-Backbone interact. energy: -0.288
local terms energy: -122.329376
where:
bonds (distance) C4'-P energy: -30.038
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -25.910
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -19.283
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -363.966540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.966540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.923242 (E_RNA)
where:
Base-Base interactions energy: -251.302
where: short stacking energy: -89.550
Base-Backbone interact. energy: -1.975
local terms energy: -116.645952
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -17.675
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -21.038
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: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -327.013688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.013688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.003535 (E_RNA)
where:
Base-Base interactions energy: -231.533
where: short stacking energy: -90.328
Base-Backbone interact. energy: 0.586
local terms energy: -103.057076
where:
bonds (distance) C4'-P energy: -20.460
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -20.731
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -14.069
Dist. restrs. and SS energy: 6.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -298.802133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.802133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.338134 (E_RNA)
where:
Base-Base interactions energy: -209.783
where: short stacking energy: -82.952
Base-Backbone interact. energy: 3.201
local terms energy: -105.756074
where:
bonds (distance) C4'-P energy: -19.671
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -21.923
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -15.195
Dist. restrs. and SS energy: 13.536 (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: 7
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -275.526664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.526664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.498941 (E_RNA)
where:
Base-Base interactions energy: -179.574
where: short stacking energy: -69.518
Base-Backbone interact. energy: -0.308
local terms energy: -106.617376
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -15.935
tors. eta vs tors. theta energy: -15.592
Dist. restrs. and SS energy: 10.972 (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: 5
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -284.178637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.178637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.169679 (E_RNA)
where:
Base-Base interactions energy: -189.008
where: short stacking energy: -77.271
Base-Backbone interact. energy: -0.305
local terms energy: -103.856346
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -15.122
Dist. restrs. and SS energy: 8.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -422.381857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.381857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.688240 (E_RNA)
where:
Base-Base interactions energy: -301.080
where: short stacking energy: -125.526
Base-Backbone interact. energy: 0.618
local terms energy: -124.225925
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -26.808
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: 2, replica: 8
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -421.761854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.761854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.157020 (E_RNA)
where:
Base-Base interactions energy: -296.022
where: short stacking energy: -121.987
Base-Backbone interact. energy: 0.311
local terms energy: -129.446028
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -26.607
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -33.000
Dist. restrs. and SS energy: 3.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -383.598447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.598447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.988172 (E_RNA)
where:
Base-Base interactions energy: -265.231
where: short stacking energy: -109.203
Base-Backbone interact. energy: 1.217
local terms energy: -123.974408
where:
bonds (distance) C4'-P energy: -30.084
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -369.402011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.402011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.885747 (E_RNA)
where:
Base-Base interactions energy: -273.094
where: short stacking energy: -103.617
Base-Backbone interact. energy: 0.186
local terms energy: -101.977774
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -23.474
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -24.745
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -332.596823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.596823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.092768 (E_RNA)
where:
Base-Base interactions energy: -224.282
where: short stacking energy: -95.697
Base-Backbone interact. energy: -0.580
local terms energy: -116.231076
where:
bonds (distance) C4'-P energy: -22.553
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -25.058
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -23.006
Dist. restrs. and SS energy: 8.496 (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: 2
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -296.786899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.786899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.857428 (E_RNA)
where:
Base-Base interactions energy: -205.981
where: short stacking energy: -78.904
Base-Backbone interact. energy: -1.122
local terms energy: -98.754451
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -17.913
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -12.625
Dist. restrs. and SS energy: 9.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -269.900662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.900662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.125327 (E_RNA)
where:
Base-Base interactions energy: -179.169
where: short stacking energy: -71.141
Base-Backbone interact. energy: -0.389
local terms energy: -97.566883
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -19.824
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -9.601
Dist. restrs. and SS energy: 7.225 (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: 41
Temperature: 1.350000
Total energy: -275.283978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.283978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.883976 (E_RNA)
where:
Base-Base interactions energy: -204.015
where: short stacking energy: -75.321
Base-Backbone interact. energy: 1.099
local terms energy: -78.968007
where:
bonds (distance) C4'-P energy: -11.531
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -13.597
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -427.475824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.475824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.024759 (E_RNA)
where:
Base-Base interactions energy: -299.578
where: short stacking energy: -120.299
Base-Backbone interact. energy: -1.148
local terms energy: -129.298936
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -24.155
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -416.338348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.338348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.643745 (E_RNA)
where:
Base-Base interactions energy: -294.393
where: short stacking energy: -123.940
Base-Backbone interact. energy: -0.915
local terms energy: -124.335557
where:
bonds (distance) C4'-P energy: -31.017
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -24.247
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -30.155
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: 3, replica: 6
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -378.486122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.486122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.790580 (E_RNA)
where:
Base-Base interactions energy: -265.299
where: short stacking energy: -118.653
Base-Backbone interact. energy: -0.664
local terms energy: -117.827215
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -24.047
Dist. restrs. and SS energy: 5.304 (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: 1
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -354.597985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.360040 (E_RNA)
where:
Base-Base interactions energy: -236.893
where: short stacking energy: -91.989
Base-Backbone interact. energy: -0.800
local terms energy: -125.667028
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -30.687
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -16.567
tors. eta vs tors. theta energy: -24.726
Dist. restrs. and SS energy: 8.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -356.013813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.013813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.200894 (E_RNA)
where:
Base-Base interactions energy: -251.130
where: short stacking energy: -101.276
Base-Backbone interact. energy: -0.150
local terms energy: -112.921537
where:
bonds (distance) C4'-P energy: -21.616
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -13.784
tors. eta vs tors. theta energy: -25.325
Dist. restrs. and SS energy: 8.187 (S_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: 42
Temperature: 1.221429
Total energy: -290.870762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.870762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.228531 (E_RNA)
where:
Base-Base interactions energy: -192.576
where: short stacking energy: -87.404
Base-Backbone interact. energy: -0.668
local terms energy: -112.041612
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -25.705
flat angles C4'-P-C4' energy: -21.182
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -21.461
Dist. restrs. and SS energy: 14.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -293.019199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.019199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.316439 (E_RNA)
where:
Base-Base interactions energy: -187.206
where: short stacking energy: -73.205
Base-Backbone interact. energy: -0.506
local terms energy: -111.604013
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -25.938
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -18.328
Dist. restrs. and SS energy: 6.297 (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: 7
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -264.587781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.587781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.141202 (E_RNA)
where:
Base-Base interactions energy: -197.476
where: short stacking energy: -63.711
Base-Backbone interact. energy: -0.430
local terms energy: -78.235753
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -24.139
flat angles P-C4'-P energy: -1.198
tors. eta vs tors. theta energy: -2.838
Dist. restrs. and SS energy: 11.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -415.365571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.365571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.984452 (E_RNA)
where:
Base-Base interactions energy: -295.598
where: short stacking energy: -116.825
Base-Backbone interact. energy: -1.950
local terms energy: -120.435703
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -24.839
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: 2, replica: 8
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -422.333638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.333638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.071982 (E_RNA)
where:
Base-Base interactions energy: -301.237
where: short stacking energy: -123.209
Base-Backbone interact. energy: -0.242
local terms energy: -122.593163
where:
bonds (distance) C4'-P energy: -21.024
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -32.442
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: 3, replica: 6
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -385.713439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.713439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.011243 (E_RNA)
where:
Base-Base interactions energy: -267.993
where: short stacking energy: -121.470
Base-Backbone interact. energy: -0.322
local terms energy: -121.696247
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -23.498
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -25.960
Dist. restrs. and SS energy: 4.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -363.534665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.534665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.035844 (E_RNA)
where:
Base-Base interactions energy: -249.117
where: short stacking energy: -103.727
Base-Backbone interact. energy: -0.572
local terms energy: -117.346799
where:
bonds (distance) C4'-P energy: -25.354
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -24.564
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -20.737
Dist. restrs. and SS energy: 3.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -365.770825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.985329 (E_RNA)
where:
Base-Base interactions energy: -264.140
where: short stacking energy: -105.695
Base-Backbone interact. energy: -0.450
local terms energy: -107.395326
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -12.954
tors. eta vs tors. theta energy: -21.766
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -303.505526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.505526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.316745 (E_RNA)
where:
Base-Base interactions energy: -202.445
where: short stacking energy: -89.924
Base-Backbone interact. energy: -0.331
local terms energy: -110.541172
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -18.696
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -22.004
Dist. restrs. and SS energy: 9.811 (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: 43
Temperature: 1.285714
Total energy: -282.253310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.253310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.543743 (E_RNA)
where:
Base-Base interactions energy: -190.011
where: short stacking energy: -69.186
Base-Backbone interact. energy: -1.811
local terms energy: -97.721698
where:
bonds (distance) C4'-P energy: -27.804
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -19.174
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -10.748
Dist. restrs. and SS energy: 7.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -249.365054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.365054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.231870 (E_RNA)
where:
Base-Base interactions energy: -181.024
where: short stacking energy: -77.668
Base-Backbone interact. energy: -0.117
local terms energy: -85.090847
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -10.476
flat angles C4'-P-C4' energy: -24.135
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -7.628
Dist. restrs. and SS energy: 16.867 (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: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -433.342580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.342580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.058461 (E_RNA)
where:
Base-Base interactions energy: -305.030
where: short stacking energy: -126.901
Base-Backbone interact. energy: -0.330
local terms energy: -129.698824
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -22.542
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -15.619
tors. eta vs tors. theta energy: -31.519
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -404.930644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.930644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.459470 (E_RNA)
where:
Base-Base interactions energy: -283.696
where: short stacking energy: -116.185
Base-Backbone interact. energy: -0.596
local terms energy: -125.167334
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -24.681
Dist. restrs. and SS energy: 4.529 (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: 3
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -384.085025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.085025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.206685 (E_RNA)
where:
Base-Base interactions energy: -262.542
where: short stacking energy: -108.410
Base-Backbone interact. energy: -0.366
local terms energy: -124.298511
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -26.614
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -25.480
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -361.244841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.293126 (E_RNA)
where:
Base-Base interactions energy: -238.537
where: short stacking energy: -108.514
Base-Backbone interact. energy: -1.494
local terms energy: -129.262076
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -31.251
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -27.284
Dist. restrs. and SS energy: 8.048 (S_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: 44
Temperature: 1.157143
Total energy: -301.707468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.707468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.867638 (E_RNA)
where:
Base-Base interactions energy: -205.081
where: short stacking energy: -88.545
Base-Backbone interact. energy: 1.236
local terms energy: -108.022900
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -18.946
Dist. restrs. and SS energy: 10.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -335.126147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.126147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.222370 (E_RNA)
where:
Base-Base interactions energy: -243.143
where: short stacking energy: -97.591
Base-Backbone interact. energy: -0.356
local terms energy: -100.722664
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -19.511
flat angles P-C4'-P energy: -9.952
tors. eta vs tors. theta energy: -22.448
Dist. restrs. and SS energy: 9.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -278.891848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.891848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.001733 (E_RNA)
where:
Base-Base interactions energy: -196.052
where: short stacking energy: -84.473
Base-Backbone interact. energy: -0.760
local terms energy: -94.189484
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -19.948
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -15.884
Dist. restrs. and SS energy: 12.110 (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: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -257.172722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.172722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.766420 (E_RNA)
where:
Base-Base interactions energy: -180.194
where: short stacking energy: -79.301
Base-Backbone interact. energy: -0.736
local terms energy: -85.836724
where:
bonds (distance) C4'-P energy: -15.170
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -14.077
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -18.349
Dist. restrs. and SS energy: 9.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -433.346507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.346507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.013782 (E_RNA)
where:
Base-Base interactions energy: -299.187
where: short stacking energy: -124.840
Base-Backbone interact. energy: -0.783
local terms energy: -138.043187
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -32.316
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -394.720760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.720760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.720365 (E_RNA)
where:
Base-Base interactions energy: -275.397
where: short stacking energy: -111.688
Base-Backbone interact. energy: -0.740
local terms energy: -123.583514
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -21.777
Dist. restrs. and SS energy: 5.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -380.341864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.341864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.633934 (E_RNA)
where:
Base-Base interactions energy: -269.679
where: short stacking energy: -116.960
Base-Backbone interact. energy: -0.427
local terms energy: -117.527596
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -21.034
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: 4, replica: 6
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -354.782913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.382066 (E_RNA)
where:
Base-Base interactions energy: -244.299
where: short stacking energy: -114.299
Base-Backbone interact. energy: -0.548
local terms energy: -116.535308
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -23.212
flat angles C4'-P-C4' energy: -21.985
flat angles P-C4'-P energy: -15.300
tors. eta vs tors. theta energy: -26.045
Dist. restrs. and SS energy: 6.599 (S_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: 45
Temperature: 1.157143
Total energy: -297.538292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.538292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.099957 (E_RNA)
where:
Base-Base interactions energy: -204.000
where: short stacking energy: -80.960
Base-Backbone interact. energy: -1.558
local terms energy: -102.542118
where:
bonds (distance) C4'-P energy: -14.468
bonds (distance) P-C4' energy: -21.292
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 10.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -346.696526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.696526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.283131 (E_RNA)
where:
Base-Base interactions energy: -247.814
where: short stacking energy: -94.853
Base-Backbone interact. energy: -0.107
local terms energy: -107.362191
where:
bonds (distance) C4'-P energy: -24.212
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -23.656
Dist. restrs. and SS energy: 8.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -304.601295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.601295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.838638 (E_RNA)
where:
Base-Base interactions energy: -216.250
where: short stacking energy: -83.230
Base-Backbone interact. energy: 1.274
local terms energy: -94.863270
where:
bonds (distance) C4'-P energy: -21.167
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -22.368
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -16.295
Dist. restrs. and SS energy: 5.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -284.745389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.745389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.889348 (E_RNA)
where:
Base-Base interactions energy: -195.000
where: short stacking energy: -84.271
Base-Backbone interact. energy: -0.252
local terms energy: -96.636921
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -19.465
Dist. restrs. and SS energy: 7.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -432.052955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.052955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.942488 (E_RNA)
where:
Base-Base interactions energy: -299.950
where: short stacking energy: -123.914
Base-Backbone interact. energy: -0.240
local terms energy: -135.751976
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -29.329
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: 4
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -394.345217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.345217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.041984 (E_RNA)
where:
Base-Base interactions energy: -280.448
where: short stacking energy: -107.439
Base-Backbone interact. energy: 1.358
local terms energy: -118.952046
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -17.454
tors. eta vs tors. theta energy: -14.372
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -391.696103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.696103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.576360 (E_RNA)
where:
Base-Base interactions energy: -279.953
where: short stacking energy: -122.030
Base-Backbone interact. energy: -0.612
local terms energy: -117.010877
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -19.602
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -25.624
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -329.876030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.876030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.808010 (E_RNA)
where:
Base-Base interactions energy: -239.622
where: short stacking energy: -96.691
Base-Backbone interact. energy: -0.768
local terms energy: -93.417377
where:
bonds (distance) C4'-P energy: -11.077
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -19.349
Dist. restrs. and SS energy: 3.932 (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: 46
Temperature: 1.157143
Total energy: -355.141969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.141969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.816124 (E_RNA)
where:
Base-Base interactions energy: -255.139
where: short stacking energy: -106.669
Base-Backbone interact. energy: 0.260
local terms energy: -108.936798
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -22.722
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -28.389
Dist. restrs. and SS energy: 8.674 (S_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: 46
Temperature: 1.221429
Total energy: -300.022597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.022597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.760231 (E_RNA)
where:
Base-Base interactions energy: -204.060
where: short stacking energy: -86.668
Base-Backbone interact. energy: -1.478
local terms energy: -107.222615
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -24.766
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: -20.085
Dist. restrs. and SS energy: 12.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -286.343975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.142686 (E_RNA)
where:
Base-Base interactions energy: -210.847
where: short stacking energy: -82.844
Base-Backbone interact. energy: -0.545
local terms energy: -78.262172
where:
bonds (distance) C4'-P energy: -18.885
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -15.384
flat angles P-C4'-P energy: -9.096
tors. eta vs tors. theta energy: -10.816
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -289.288733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.288733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.050934 (E_RNA)
where:
Base-Base interactions energy: -200.492
where: short stacking energy: -78.912
Base-Backbone interact. energy: -0.998
local terms energy: -93.561272
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -17.225
flat angles P-C4'-P energy: -7.956
tors. eta vs tors. theta energy: -17.691
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -450.009253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.009253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.376484 (E_RNA)
where:
Base-Base interactions energy: -308.543
where: short stacking energy: -122.490
Base-Backbone interact. energy: -0.426
local terms energy: -145.407540
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -31.140
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -419.063632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.063632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.001424 (E_RNA)
where:
Base-Base interactions energy: -293.525
where: short stacking energy: -130.349
Base-Backbone interact. energy: -0.399
local terms energy: -129.077782
where:
bonds (distance) C4'-P energy: -29.960
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -16.989
tors. eta vs tors. theta energy: -24.982
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: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -399.329695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.329695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.573840 (E_RNA)
where:
Base-Base interactions energy: -287.062
where: short stacking energy: -119.762
Base-Backbone interact. energy: -1.371
local terms energy: -115.191557
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -18.172
Dist. restrs. and SS energy: 4.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -354.730258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.730258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.297527 (E_RNA)
where:
Base-Base interactions energy: -238.987
where: short stacking energy: -93.331
Base-Backbone interact. energy: -0.540
local terms energy: -129.770849
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -28.234
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -27.992
Dist. restrs. and SS energy: 14.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -351.652453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.652453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.939722 (E_RNA)
where:
Base-Base interactions energy: -253.526
where: short stacking energy: -104.872
Base-Backbone interact. energy: -1.210
local terms energy: -102.203893
where:
bonds (distance) C4'-P energy: -18.856
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -20.180
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -21.502
Dist. restrs. and SS energy: 5.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -330.399215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.399215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.289468 (E_RNA)
where:
Base-Base interactions energy: -245.004
where: short stacking energy: -110.583
Base-Backbone interact. energy: -0.586
local terms energy: -89.699275
where:
bonds (distance) C4'-P energy: -11.141
bonds (distance) P-C4' energy: -17.120
flat angles C4'-P-C4' energy: -22.830
flat angles P-C4'-P energy: -17.040
tors. eta vs tors. theta energy: -21.568
Dist. restrs. and SS energy: 4.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -276.195408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.195408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.352492 (E_RNA)
where:
Base-Base interactions energy: -195.053
where: short stacking energy: -70.945
Base-Backbone interact. energy: -0.240
local terms energy: -88.059294
where:
bonds (distance) C4'-P energy: -8.516
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -22.839
flat angles P-C4'-P energy: -13.828
tors. eta vs tors. theta energy: -15.284
Dist. restrs. and SS energy: 7.157 (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: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -304.653571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.653571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.072648 (E_RNA)
where:
Base-Base interactions energy: -228.985
where: short stacking energy: -90.144
Base-Backbone interact. energy: 0.484
local terms energy: -81.571001
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -12.911
flat angles C4'-P-C4' energy: -17.444
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -12.143
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: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -432.924070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.924070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.181709 (E_RNA)
where:
Base-Base interactions energy: -302.659
where: short stacking energy: -121.311
Base-Backbone interact. energy: -0.985
local terms energy: -133.537545
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -16.724
tors. eta vs tors. theta energy: -29.962
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: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -410.028475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.028475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.765606 (E_RNA)
where:
Base-Base interactions energy: -285.838
where: short stacking energy: -130.029
Base-Backbone interact. energy: -0.866
local terms energy: -129.061058
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -28.620
Dist. restrs. and SS energy: 5.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -385.965648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.965648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.425248 (E_RNA)
where:
Base-Base interactions energy: -270.820
where: short stacking energy: -104.004
Base-Backbone interact. energy: -0.839
local terms energy: -117.766455
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -26.749
flat angles P-C4'-P energy: -16.427
tors. eta vs tors. theta energy: -23.039
Dist. restrs. and SS energy: 3.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -354.774132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.341150 (E_RNA)
where:
Base-Base interactions energy: -242.892
where: short stacking energy: -98.108
Base-Backbone interact. energy: -0.906
local terms energy: -121.543618
where:
bonds (distance) C4'-P energy: -27.310
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -20.422
Dist. restrs. and SS energy: 10.567 (S_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: 48
Temperature: 1.157143
Total energy: -340.630574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.630574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.143448 (E_RNA)
where:
Base-Base interactions energy: -233.834
where: short stacking energy: -103.196
Base-Backbone interact. energy: -2.597
local terms energy: -108.712914
where:
bonds (distance) C4'-P energy: -21.151
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -19.549
Dist. restrs. and SS energy: 4.513 (S_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: 48
Temperature: 1.221429
Total energy: -318.052636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.052636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.733602 (E_RNA)
where:
Base-Base interactions energy: -220.846
where: short stacking energy: -90.081
Base-Backbone interact. energy: -0.232
local terms energy: -104.676726
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -22.759
flat angles C4'-P-C4' energy: -23.858
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -20.416
Dist. restrs. and SS energy: 7.681 (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: 5
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -283.607511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.607511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.864218 (E_RNA)
where:
Base-Base interactions energy: -193.205
where: short stacking energy: -67.374
Base-Backbone interact. energy: -1.359
local terms energy: -93.299955
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -18.737
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -9.433
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -258.321585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.321585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.769991 (E_RNA)
where:
Base-Base interactions energy: -165.501
where: short stacking energy: -81.926
Base-Backbone interact. energy: 0.069
local terms energy: -109.338577
where:
bonds (distance) C4'-P energy: -18.674
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -23.533
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -18.285
Dist. restrs. and SS energy: 16.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -436.154482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.154482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.476510 (E_RNA)
where:
Base-Base interactions energy: -322.264
where: short stacking energy: -129.996
Base-Backbone interact. energy: -0.482
local terms energy: -117.730029
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -24.390
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -32.051
Dist. restrs. and SS energy: 4.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -421.731734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.584699 (E_RNA)
where:
Base-Base interactions energy: -308.892
where: short stacking energy: -141.736
Base-Backbone interact. energy: -0.658
local terms energy: -117.034209
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -22.176
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -30.725
Dist. restrs. and SS energy: 4.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -393.985402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.985402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.457425 (E_RNA)
where:
Base-Base interactions energy: -276.634
where: short stacking energy: -105.063
Base-Backbone interact. energy: -0.332
local terms energy: -121.491156
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -21.195
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -23.614
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -372.373235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.373235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.996611 (E_RNA)
where:
Base-Base interactions energy: -259.630
where: short stacking energy: -98.056
Base-Backbone interact. energy: -0.606
local terms energy: -119.760772
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -22.398
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -26.312
Dist. restrs. and SS energy: 7.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -328.967310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.967310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.588829 (E_RNA)
where:
Base-Base interactions energy: -238.356
where: short stacking energy: -107.911
Base-Backbone interact. energy: -0.634
local terms energy: -93.624748
where:
bonds (distance) C4'-P energy: -16.030
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -12.718
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -20.399
Dist. restrs. and SS energy: 3.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -321.679682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.679682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.917474 (E_RNA)
where:
Base-Base interactions energy: -231.263
where: short stacking energy: -89.068
Base-Backbone interact. energy: -0.473
local terms energy: -95.679976
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -21.801
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -13.263
Dist. restrs. and SS energy: 5.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -310.849959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.849959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.423457 (E_RNA)
where:
Base-Base interactions energy: -215.836
where: short stacking energy: -72.812
Base-Backbone interact. energy: -0.797
local terms energy: -97.790542
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -30.742
flat angles C4'-P-C4' energy: -16.395
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -14.336
Dist. restrs. and SS energy: 3.573 (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: 2
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -257.839253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.839253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.816371 (E_RNA)
where:
Base-Base interactions energy: -182.487
where: short stacking energy: -79.939
Base-Backbone interact. energy: -1.017
local terms energy: -92.312512
where:
bonds (distance) C4'-P energy: -19.275
bonds (distance) P-C4' energy: -22.532
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -15.278
Dist. restrs. and SS energy: 17.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -425.166866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.166866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.115053 (E_RNA)
where:
Base-Base interactions energy: -301.093
where: short stacking energy: -116.828
Base-Backbone interact. energy: 0.777
local terms energy: -127.798763
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -29.380
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: 3
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -411.843394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.843394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.574992 (E_RNA)
where:
Base-Base interactions energy: -291.212
where: short stacking energy: -128.371
Base-Backbone interact. energy: -1.086
local terms energy: -125.276761
where:
bonds (distance) C4'-P energy: -23.247
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -21.865
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -30.904
Dist. restrs. and SS energy: 5.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -382.028370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.941668 (E_RNA)
where:
Base-Base interactions energy: -271.781
where: short stacking energy: -96.760
Base-Backbone interact. energy: -1.016
local terms energy: -112.144709
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -21.190
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -18.753
Dist. restrs. and SS energy: 2.913 (S_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: 50
Temperature: 1.092857
Total energy: -349.312156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.312156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.683524 (E_RNA)
where:
Base-Base interactions energy: -248.913
where: short stacking energy: -120.023
Base-Backbone interact. energy: -0.872
local terms energy: -109.898382
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -24.500
Dist. restrs. and SS energy: 10.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -327.487759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.487759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.705896 (E_RNA)
where:
Base-Base interactions energy: -214.009
where: short stacking energy: -80.055
Base-Backbone interact. energy: 0.014
local terms energy: -118.138588
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -21.334
tors. eta vs tors. theta energy: -13.047
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -333.664509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.664509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.841690 (E_RNA)
where:
Base-Base interactions energy: -240.397
where: short stacking energy: -96.785
Base-Backbone interact. energy: -0.039
local terms energy: -108.021480
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -17.825
Dist. restrs. and SS energy: 9.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.616 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -292.162628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.162628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.750821 (E_RNA)
where:
Base-Base interactions energy: -203.365
where: short stacking energy: -79.558
Base-Backbone interact. energy: -0.430
local terms energy: -91.956245
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -20.701
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -15.778
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -267.493489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.493489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.314961 (E_RNA)
where:
Base-Base interactions energy: -196.958
where: short stacking energy: -88.674
Base-Backbone interact. energy: 1.229
local terms energy: -88.585996
where:
bonds (distance) C4'-P energy: -13.439
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -27.191
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -14.864
Dist. restrs. and SS energy: 16.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -420.235307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.235307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.881967 (E_RNA)
where:
Base-Base interactions energy: -306.724
where: short stacking energy: -112.392
Base-Backbone interact. energy: 0.375
local terms energy: -117.532927
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -23.121
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -26.436
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: 2, replica: 3
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -413.913886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.913886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.692494 (E_RNA)
where:
Base-Base interactions energy: -292.954
where: short stacking energy: -125.673
Base-Backbone interact. energy: -0.477
local terms energy: -127.260908
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -26.244
Dist. restrs. and SS energy: 6.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -387.478594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.478594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.608550 (E_RNA)
where:
Base-Base interactions energy: -271.964
where: short stacking energy: -112.447
Base-Backbone interact. energy: -1.301
local terms energy: -120.343942
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -32.549
flat angles C4'-P-C4' energy: -15.907
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -23.672
Dist. restrs. and SS energy: 6.130 (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: 51
Temperature: 1.092857
Total energy: -338.856420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.856420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.222397 (E_RNA)
where:
Base-Base interactions energy: -234.133
where: short stacking energy: -109.821
Base-Backbone interact. energy: -0.981
local terms energy: -112.108739
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -22.364
Dist. restrs. and SS energy: 8.366 (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: 6
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -321.917868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.917868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.096667 (E_RNA)
where:
Base-Base interactions energy: -233.298
where: short stacking energy: -87.231
Base-Backbone interact. energy: 3.706
local terms energy: -98.504099
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -25.086
flat angles P-C4'-P energy: -8.542
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 6.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -325.207294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.207294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.372105 (E_RNA)
where:
Base-Base interactions energy: -223.562
where: short stacking energy: -91.677
Base-Backbone interact. energy: -0.610
local terms energy: -107.366060
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -24.348
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -20.924
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -302.120389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.120389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.831628 (E_RNA)
where:
Base-Base interactions energy: -210.563
where: short stacking energy: -90.166
Base-Backbone interact. energy: 0.598
local terms energy: -96.866407
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -18.262
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -19.664
Dist. restrs. and SS energy: 4.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -253.769137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.769137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.700388 (E_RNA)
where:
Base-Base interactions energy: -183.240
where: short stacking energy: -84.031
Base-Backbone interact. energy: 0.009
local terms energy: -98.470253
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -22.988
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -21.309
Dist. restrs. and SS energy: 27.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -432.895741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.895741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.840653 (E_RNA)
where:
Base-Base interactions energy: -307.890
where: short stacking energy: -110.093
Base-Backbone interact. energy: -0.281
local terms energy: -127.669780
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -21.204
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: 3
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -407.379995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.379995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.332433 (E_RNA)
where:
Base-Base interactions energy: -305.582
where: short stacking energy: -131.899
Base-Backbone interact. energy: -0.299
local terms energy: -108.451595
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -26.667
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -23.923
Dist. restrs. and SS energy: 6.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -379.596043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.596043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.979530 (E_RNA)
where:
Base-Base interactions energy: -273.754
where: short stacking energy: -111.222
Base-Backbone interact. energy: -0.001
local terms energy: -114.225077
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -23.538
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -25.050
Dist. restrs. and SS energy: 8.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -350.484033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.484033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.077716 (E_RNA)
where:
Base-Base interactions energy: -249.058
where: short stacking energy: -103.272
Base-Backbone interact. energy: -1.287
local terms energy: -106.733365
where:
bonds (distance) C4'-P energy: -22.204
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -22.772
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -23.134
Dist. restrs. and SS energy: 6.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -327.465059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.465059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.961491 (E_RNA)
where:
Base-Base interactions energy: -235.100
where: short stacking energy: -98.834
Base-Backbone interact. energy: 0.416
local terms energy: -104.420156
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -23.535
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -17.616
Dist. restrs. and SS energy: 10.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -308.541190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.541190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.017977 (E_RNA)
where:
Base-Base interactions energy: -218.380
where: short stacking energy: -90.028
Base-Backbone interact. energy: -0.752
local terms energy: -95.886011
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -21.460
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -331.106788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.106788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.290804 (E_RNA)
where:
Base-Base interactions energy: -232.613
where: short stacking energy: -109.879
Base-Backbone interact. energy: -0.458
local terms energy: -107.219797
where:
bonds (distance) C4'-P energy: -22.159
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -25.170
flat angles P-C4'-P energy: -4.558
tors. eta vs tors. theta energy: -31.531
Dist. restrs. and SS energy: 9.184 (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: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -262.063893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.063893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.868481 (E_RNA)
where:
Base-Base interactions energy: -176.307
where: short stacking energy: -71.389
Base-Backbone interact. energy: 0.961
local terms energy: -97.521926
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -24.103
flat angles C4'-P-C4' energy: -22.685
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -15.988
Dist. restrs. and SS energy: 10.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -426.006589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.502373 (E_RNA)
where:
Base-Base interactions energy: -314.573
where: short stacking energy: -116.960
Base-Backbone interact. energy: 1.062
local terms energy: -115.991264
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -25.768
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -27.528
Dist. restrs. and SS energy: 3.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -417.769432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.769432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.531928 (E_RNA)
where:
Base-Base interactions energy: -298.692
where: short stacking energy: -128.454
Base-Backbone interact. energy: 0.495
local terms energy: -125.335251
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -30.430
flat angles C4'-P-C4' energy: -21.917
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -25.664
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -385.769941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.769941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.246128 (E_RNA)
where:
Base-Base interactions energy: -261.272
where: short stacking energy: -105.963
Base-Backbone interact. energy: 2.239
local terms energy: -132.213259
where:
bonds (distance) C4'-P energy: -30.873
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -26.139
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -23.526
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -347.912656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.912656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.256249 (E_RNA)
where:
Base-Base interactions energy: -246.417
where: short stacking energy: -114.818
Base-Backbone interact. energy: -0.487
local terms energy: -106.352550
where:
bonds (distance) C4'-P energy: -17.640
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -21.273
flat angles P-C4'-P energy: -9.519
tors. eta vs tors. theta energy: -28.633
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: 5, replica: 1
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -344.895835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.895835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.733938 (E_RNA)
where:
Base-Base interactions energy: -233.071
where: short stacking energy: -90.303
Base-Backbone interact. energy: -0.926
local terms energy: -119.736999
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -16.229
tors. eta vs tors. theta energy: -19.889
Dist. restrs. and SS energy: 8.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -335.999350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.999350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.004120 (E_RNA)
where:
Base-Base interactions energy: -225.277
where: short stacking energy: -107.956
Base-Backbone interact. energy: -0.964
local terms energy: -120.762821
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -29.801
flat angles C4'-P-C4' energy: -23.560
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -29.995
Dist. restrs. and SS energy: 11.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -298.531518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.531518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.951706 (E_RNA)
where:
Base-Base interactions energy: -210.203
where: short stacking energy: -86.365
Base-Backbone interact. energy: 1.707
local terms energy: -96.054431
where:
bonds (distance) C4'-P energy: -15.881
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -16.472
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -329.219824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.219824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.767455 (E_RNA)
where:
Base-Base interactions energy: -235.548
where: short stacking energy: -101.781
Base-Backbone interact. energy: -1.301
local terms energy: -96.918786
where:
bonds (distance) C4'-P energy: -21.786
bonds (distance) P-C4' energy: -25.001
flat angles C4'-P-C4' energy: -14.199
flat angles P-C4'-P energy: -12.975
tors. eta vs tors. theta energy: -22.957
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -420.711832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.711832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.069396 (E_RNA)
where:
Base-Base interactions energy: -293.332
where: short stacking energy: -124.101
Base-Backbone interact. energy: -0.725
local terms energy: -134.012396
where:
bonds (distance) C4'-P energy: -32.172
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -26.598
Dist. restrs. and SS energy: 7.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -409.202993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.202993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.846612 (E_RNA)
where:
Base-Base interactions energy: -291.290
where: short stacking energy: -109.532
Base-Backbone interact. energy: -0.313
local terms energy: -119.244002
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -30.610
flat angles C4'-P-C4' energy: -21.180
flat angles P-C4'-P energy: -7.982
tors. eta vs tors. theta energy: -27.119
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -386.474808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.474808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.512296 (E_RNA)
where:
Base-Base interactions energy: -269.575
where: short stacking energy: -101.287
Base-Backbone interact. energy: -1.220
local terms energy: -118.570337
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -20.381
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -18.397
tors. eta vs tors. theta energy: -20.082
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -347.005949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.005949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.295735 (E_RNA)
where:
Base-Base interactions energy: -244.635
where: short stacking energy: -105.529
Base-Backbone interact. energy: -0.512
local terms energy: -107.148279
where:
bonds (distance) C4'-P energy: -21.493
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -24.033
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -327.230473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.230473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.216677 (E_RNA)
where:
Base-Base interactions energy: -228.954
where: short stacking energy: -98.443
Base-Backbone interact. energy: 0.461
local terms energy: -107.724339
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -20.397
Dist. restrs. and SS energy: 8.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -327.166421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.166421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.054000 (E_RNA)
where:
Base-Base interactions energy: -232.480
where: short stacking energy: -89.341
Base-Backbone interact. energy: -0.111
local terms energy: -105.462794
where:
bonds (distance) C4'-P energy: -18.618
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -9.223
tors. eta vs tors. theta energy: -23.155
Dist. restrs. and SS energy: 10.888 (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: 2
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -331.707398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.707398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.088792 (E_RNA)
where:
Base-Base interactions energy: -234.635
where: short stacking energy: -87.444
Base-Backbone interact. energy: -0.616
local terms energy: -98.837046
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -19.286
flat angles C4'-P-C4' energy: -24.417
flat angles P-C4'-P energy: -11.948
tors. eta vs tors. theta energy: -19.426
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: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -277.601818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.601818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.077874 (E_RNA)
where:
Base-Base interactions energy: -196.573
where: short stacking energy: -88.822
Base-Backbone interact. energy: -1.460
local terms energy: -89.045214
where:
bonds (distance) C4'-P energy: -20.760
bonds (distance) P-C4' energy: -23.736
flat angles C4'-P-C4' energy: -24.861
flat angles P-C4'-P energy: -7.656
tors. eta vs tors. theta energy: -12.033
Dist. restrs. and SS energy: 9.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -435.472678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.271402 (E_RNA)
where:
Base-Base interactions energy: -311.679
where: short stacking energy: -131.103
Base-Backbone interact. energy: -0.538
local terms energy: -129.054537
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -28.077
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -425.685646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.685646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.308168 (E_RNA)
where:
Base-Base interactions energy: -301.068
where: short stacking energy: -119.880
Base-Backbone interact. energy: -0.414
local terms energy: -126.826194
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -28.836
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -364.417423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.417423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.005556 (E_RNA)
where:
Base-Base interactions energy: -257.014
where: short stacking energy: -104.299
Base-Backbone interact. energy: 0.532
local terms energy: -110.523777
where:
bonds (distance) C4'-P energy: -28.826
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -21.331
flat angles P-C4'-P energy: -12.321
tors. eta vs tors. theta energy: -15.872
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -344.615310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.615310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.270572 (E_RNA)
where:
Base-Base interactions energy: -239.921
where: short stacking energy: -106.334
Base-Backbone interact. energy: -1.487
local terms energy: -114.862389
where:
bonds (distance) C4'-P energy: -30.780
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -20.299
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -19.104
Dist. restrs. and SS energy: 11.655 (S_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: 55
Temperature: 1.157143
Total energy: -375.150925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.150925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.660645 (E_RNA)
where:
Base-Base interactions energy: -262.026
where: short stacking energy: -109.606
Base-Backbone interact. energy: -1.022
local terms energy: -119.083799
where:
bonds (distance) C4'-P energy: -22.818
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -26.565
Dist. restrs. and SS energy: 6.510 (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: 2
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -352.908962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.908962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.653081 (E_RNA)
where:
Base-Base interactions energy: -248.104
where: short stacking energy: -91.391
Base-Backbone interact. energy: -1.010
local terms energy: -106.539695
where:
bonds (distance) C4'-P energy: -20.488
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -19.167
Dist. restrs. and SS energy: 2.744 (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: 1
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -312.595805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.595805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.720283 (E_RNA)
where:
Base-Base interactions energy: -217.168
where: short stacking energy: -94.562
Base-Backbone interact. energy: -0.627
local terms energy: -106.925735
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -25.370
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -21.026
Dist. restrs. and SS energy: 12.124 (S_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: 55
Temperature: 1.350000
Total energy: -248.130023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.130023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.418284 (E_RNA)
where:
Base-Base interactions energy: -172.866
where: short stacking energy: -62.729
Base-Backbone interact. energy: -0.324
local terms energy: -87.229098
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -21.609
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -15.156
Dist. restrs. and SS energy: 12.288 (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: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -426.567474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.567474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.532638 (E_RNA)
where:
Base-Base interactions energy: -301.080
where: short stacking energy: -129.576
Base-Backbone interact. energy: 0.568
local terms energy: -134.020835
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -27.602
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -27.434
Dist. restrs. and SS energy: 7.965 (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: 56
Temperature: 0.964286
Total energy: -425.404620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.379779 (E_RNA)
where:
Base-Base interactions energy: -302.449
where: short stacking energy: -117.141
Base-Backbone interact. energy: -0.947
local terms energy: -122.983777
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -25.339
flat angles C4'-P-C4' energy: -23.877
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -28.218
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: 3, replica: 4
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -382.662992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.662992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.694992 (E_RNA)
where:
Base-Base interactions energy: -267.438
where: short stacking energy: -112.228
Base-Backbone interact. energy: -1.602
local terms energy: -115.655288
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -18.779
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: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -333.689692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.689692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.421000 (E_RNA)
where:
Base-Base interactions energy: -241.062
where: short stacking energy: -96.524
Base-Backbone interact. energy: 1.915
local terms energy: -105.273855
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -18.836
Dist. restrs. and SS energy: 10.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -353.293656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.293656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.414948 (E_RNA)
where:
Base-Base interactions energy: -239.691
where: short stacking energy: -105.008
Base-Backbone interact. energy: 2.512
local terms energy: -124.522714
where:
bonds (distance) C4'-P energy: -24.374
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -22.492
Dist. restrs. and SS energy: 8.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -380.339331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.339331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.784834 (E_RNA)
where:
Base-Base interactions energy: -268.666
where: short stacking energy: -99.605
Base-Backbone interact. energy: -0.818
local terms energy: -114.300753
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -12.806
tors. eta vs tors. theta energy: -18.577
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -290.166893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.166893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.070358 (E_RNA)
where:
Base-Base interactions energy: -202.643
where: short stacking energy: -87.602
Base-Backbone interact. energy: -1.839
local terms energy: -93.588236
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -28.218
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -16.952
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: 8, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -263.273057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.273057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.724960 (E_RNA)
where:
Base-Base interactions energy: -190.241
where: short stacking energy: -79.880
Base-Backbone interact. energy: -0.670
local terms energy: -82.814553
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -21.777
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -9.730
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: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -440.464688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.464688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.091867 (E_RNA)
where:
Base-Base interactions energy: -318.021
where: short stacking energy: -125.298
Base-Backbone interact. energy: -0.104
local terms energy: -128.966710
where:
bonds (distance) C4'-P energy: -28.810
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -27.291
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -25.605
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: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -423.216223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.216223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.237122 (E_RNA)
where:
Base-Base interactions energy: -292.080
where: short stacking energy: -110.761
Base-Backbone interact. energy: -0.269
local terms energy: -133.888896
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -29.450
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: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -377.673453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.673453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.797809 (E_RNA)
where:
Base-Base interactions energy: -265.342
where: short stacking energy: -104.294
Base-Backbone interact. energy: -2.551
local terms energy: -111.905020
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -17.728
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -345.304780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.304780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.710058 (E_RNA)
where:
Base-Base interactions energy: -242.916
where: short stacking energy: -103.086
Base-Backbone interact. energy: -0.187
local terms energy: -107.606653
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -17.131
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -23.288
Dist. restrs. and SS energy: 5.405 (S_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: 57
Temperature: 1.157143
Total energy: -353.431539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.926779 (E_RNA)
where:
Base-Base interactions energy: -249.285
where: short stacking energy: -98.921
Base-Backbone interact. energy: -2.257
local terms energy: -105.385162
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -20.509
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -23.006
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: 6, replica: 2
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -362.927440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.927440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.405934 (E_RNA)
where:
Base-Base interactions energy: -262.176
where: short stacking energy: -99.729
Base-Backbone interact. energy: -0.691
local terms energy: -107.538844
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -18.686
Dist. restrs. and SS energy: 7.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -274.136975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.136975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.885542 (E_RNA)
where:
Base-Base interactions energy: -190.994
where: short stacking energy: -68.546
Base-Backbone interact. energy: -0.823
local terms energy: -88.068463
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -25.225
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -15.623
Dist. restrs. and SS energy: 5.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -256.728650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.728650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.347958 (E_RNA)
where:
Base-Base interactions energy: -175.612
where: short stacking energy: -75.827
Base-Backbone interact. energy: -1.319
local terms energy: -97.416547
where:
bonds (distance) C4'-P energy: -23.536
bonds (distance) P-C4' energy: -19.687
flat angles C4'-P-C4' energy: -22.740
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -16.770
Dist. restrs. and SS energy: 17.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -424.730522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.730522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.876469 (E_RNA)
where:
Base-Base interactions energy: -301.580
where: short stacking energy: -120.474
Base-Backbone interact. energy: 0.085
local terms energy: -128.381531
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -25.780
Dist. restrs. and SS energy: 5.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -405.149170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.149170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.876174 (E_RNA)
where:
Base-Base interactions energy: -288.735
where: short stacking energy: -111.643
Base-Backbone interact. energy: -0.463
local terms energy: -118.936295
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -26.206
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -371.718937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.718937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.808726 (E_RNA)
where:
Base-Base interactions energy: -254.003
where: short stacking energy: -102.590
Base-Backbone interact. energy: -1.096
local terms energy: -118.919659
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -22.279
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -367.612581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.612581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.990448 (E_RNA)
where:
Base-Base interactions energy: -235.861
where: short stacking energy: -104.661
Base-Backbone interact. energy: -2.336
local terms energy: -138.794049
where:
bonds (distance) C4'-P energy: -31.725
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -19.664
tors. eta vs tors. theta energy: -25.376
Dist. restrs. and SS energy: 9.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -358.146430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.146430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.571429 (E_RNA)
where:
Base-Base interactions energy: -257.294
where: short stacking energy: -97.730
Base-Backbone interact. energy: 1.814
local terms energy: -106.091784
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -22.383
flat angles C4'-P-C4' energy: -22.520
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -18.466
Dist. restrs. and SS energy: 3.425 (S_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: 58
Temperature: 1.221429
Total energy: -354.711791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.711791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.147894 (E_RNA)
where:
Base-Base interactions energy: -254.416
where: short stacking energy: -117.454
Base-Backbone interact. energy: -0.710
local terms energy: -108.185961
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -21.991
flat angles C4'-P-C4' energy: -22.399
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -26.916
Dist. restrs. and SS energy: 8.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -308.969583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.969583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.292145 (E_RNA)
where:
Base-Base interactions energy: -209.030
where: short stacking energy: -80.698
Base-Backbone interact. energy: -0.280
local terms energy: -104.982333
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -24.646
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -19.878
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -259.292510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.211193 (E_RNA)
where:
Base-Base interactions energy: -175.601
where: short stacking energy: -71.293
Base-Backbone interact. energy: -2.587
local terms energy: -93.023207
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -8.625
Dist. restrs. and SS energy: 11.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -427.502512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.502512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.773220 (E_RNA)
where:
Base-Base interactions energy: -304.099
where: short stacking energy: -127.522
Base-Backbone interact. energy: 0.502
local terms energy: -128.176543
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -30.636
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -25.517
Dist. restrs. and SS energy: 4.271 (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: 8
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -415.289119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.289119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.790855 (E_RNA)
where:
Base-Base interactions energy: -295.430
where: short stacking energy: -123.098
Base-Backbone interact. energy: -0.248
local terms energy: -121.113319
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -22.854
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -29.437
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -369.391618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.391618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.918691 (E_RNA)
where:
Base-Base interactions energy: -262.208
where: short stacking energy: -87.276
Base-Backbone interact. energy: -0.652
local terms energy: -111.058181
where:
bonds (distance) C4'-P energy: -24.494
bonds (distance) P-C4' energy: -30.880
flat angles C4'-P-C4' energy: -26.100
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -12.913
Dist. restrs. and SS energy: 4.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -357.682129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.682129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.066289 (E_RNA)
where:
Base-Base interactions energy: -248.367
where: short stacking energy: -101.348
Base-Backbone interact. energy: -0.416
local terms energy: -116.283237
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -22.482
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -20.156
Dist. restrs. and SS energy: 7.384 (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: 59
Temperature: 1.157143
Total energy: -345.875609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.875609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.851639 (E_RNA)
where:
Base-Base interactions energy: -238.867
where: short stacking energy: -96.219
Base-Backbone interact. energy: 1.337
local terms energy: -112.321582
where:
bonds (distance) C4'-P energy: -24.949
bonds (distance) P-C4' energy: -21.061
flat angles C4'-P-C4' energy: -26.158
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -20.806
Dist. restrs. and SS energy: 3.976 (S_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: 59
Temperature: 1.221429
Total energy: -365.008159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.008159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.506657 (E_RNA)
where:
Base-Base interactions energy: -242.932
where: short stacking energy: -108.178
Base-Backbone interact. energy: -0.634
local terms energy: -126.939763
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -15.566
tors. eta vs tors. theta energy: -28.815
Dist. restrs. and SS energy: 5.498 (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: 1
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -310.071124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.071124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.364648 (E_RNA)
where:
Base-Base interactions energy: -212.187
where: short stacking energy: -91.568
Base-Backbone interact. energy: -2.275
local terms energy: -107.902077
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -13.477
Dist. restrs. and SS energy: 12.294 (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: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -246.817841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.817841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.725850 (E_RNA)
where:
Base-Base interactions energy: -177.539
where: short stacking energy: -73.757
Base-Backbone interact. energy: -0.917
local terms energy: -77.269709
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -11.680
flat angles P-C4'-P energy: -16.943
tors. eta vs tors. theta energy: -11.810
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: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -425.139942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.139942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.783710 (E_RNA)
where:
Base-Base interactions energy: -302.240
where: short stacking energy: -128.529
Base-Backbone interact. energy: 0.411
local terms energy: -127.954951
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -27.226
Dist. restrs. and SS energy: 4.644 (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: 8
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -416.136670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.136670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.759822 (E_RNA)
where:
Base-Base interactions energy: -289.970
where: short stacking energy: -117.381
Base-Backbone interact. energy: -1.300
local terms energy: -127.489720
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -29.406
flat angles P-C4'-P energy: -10.798
tors. eta vs tors. theta energy: -31.643
Dist. restrs. and SS energy: 2.623 (S_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: 60
Temperature: 1.028571
Total energy: -387.409087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.409087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.278447 (E_RNA)
where:
Base-Base interactions energy: -279.072
where: short stacking energy: -103.278
Base-Backbone interact. energy: 0.040
local terms energy: -109.245917
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -16.384
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -364.912745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.912745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.745532 (E_RNA)
where:
Base-Base interactions energy: -264.656
where: short stacking energy: -106.773
Base-Backbone interact. energy: 0.372
local terms energy: -107.461944
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -24.455
flat angles C4'-P-C4' energy: -23.189
flat angles P-C4'-P energy: -15.195
tors. eta vs tors. theta energy: -21.207
Dist. restrs. and SS energy: 6.833 (S_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: 60
Temperature: 1.157143
Total energy: -371.972496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.972496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.850764 (E_RNA)
where:
Base-Base interactions energy: -258.695
where: short stacking energy: -97.014
Base-Backbone interact. energy: -0.787
local terms energy: -121.369179
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -16.619
tors. eta vs tors. theta energy: -22.585
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -324.064014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.064014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.834640 (E_RNA)
where:
Base-Base interactions energy: -235.591
where: short stacking energy: -99.283
Base-Backbone interact. energy: -0.050
local terms energy: -93.193364
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -14.386
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -20.442
Dist. restrs. and SS energy: 4.771 (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: 1
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -269.205044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.205044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.682049 (E_RNA)
where:
Base-Base interactions energy: -207.463
where: short stacking energy: -82.844
Base-Backbone interact. energy: 0.265
local terms energy: -76.484257
where:
bonds (distance) C4'-P energy: -11.810
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -8.982
tors. eta vs tors. theta energy: -12.115
Dist. restrs. and SS energy: 14.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -272.404699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.404699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.805727 (E_RNA)
where:
Base-Base interactions energy: -194.750
where: short stacking energy: -77.437
Base-Backbone interact. energy: -0.724
local terms energy: -83.332249
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -20.340
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -10.005
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -415.671589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.671589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.769141 (E_RNA)
where:
Base-Base interactions energy: -294.606
where: short stacking energy: -128.267
Base-Backbone interact. energy: -0.307
local terms energy: -126.856328
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -15.825
tors. eta vs tors. theta energy: -25.680
Dist. restrs. and SS energy: 6.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -405.055779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.055779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.500542 (E_RNA)
where:
Base-Base interactions energy: -292.981
where: short stacking energy: -110.418
Base-Backbone interact. energy: -0.605
local terms energy: -111.915219
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -24.211
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -18.455
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -412.736351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.736351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.327751 (E_RNA)
where:
Base-Base interactions energy: -286.876
where: short stacking energy: -119.593
Base-Backbone interact. energy: -0.203
local terms energy: -128.248982
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -29.697
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: 2
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -375.607944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.607944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.670220 (E_RNA)
where:
Base-Base interactions energy: -263.024
where: short stacking energy: -108.555
Base-Backbone interact. energy: -0.465
local terms energy: -119.181414
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -19.590
Dist. restrs. and SS energy: 7.062 (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: 5
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -349.854611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.854611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.762124 (E_RNA)
where:
Base-Base interactions energy: -239.765
where: short stacking energy: -101.280
Base-Backbone interact. energy: -2.172
local terms energy: -115.824702
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -24.069
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -21.526
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: 6, replica: 7
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -338.282935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.282935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.425848 (E_RNA)
where:
Base-Base interactions energy: -248.389
where: short stacking energy: -93.379
Base-Backbone interact. energy: -0.507
local terms energy: -92.533451
where:
bonds (distance) C4'-P energy: -19.936
bonds (distance) P-C4' energy: -20.851
flat angles C4'-P-C4' energy: -18.535
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -16.445
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -276.826428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.826428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.003269 (E_RNA)
where:
Base-Base interactions energy: -189.644
where: short stacking energy: -63.275
Base-Backbone interact. energy: -0.464
local terms energy: -94.895001
where:
bonds (distance) C4'-P energy: -29.117
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -7.170
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: 6
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -261.654248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.654248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.082878 (E_RNA)
where:
Base-Base interactions energy: -187.469
where: short stacking energy: -84.355
Base-Backbone interact. energy: 5.743
local terms energy: -88.356556
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -19.975
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -12.737
Dist. restrs. and SS energy: 8.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -423.698299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.698299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.003744 (E_RNA)
where:
Base-Base interactions energy: -298.279
where: short stacking energy: -137.699
Base-Backbone interact. energy: -1.871
local terms energy: -130.078056
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -29.962
Dist. restrs. and SS energy: 6.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -415.308560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.308560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.586259 (E_RNA)
where:
Base-Base interactions energy: -296.290
where: short stacking energy: -117.111
Base-Backbone interact. energy: -0.136
local terms energy: -120.160624
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -20.101
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: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -409.971230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.971230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.282366 (E_RNA)
where:
Base-Base interactions energy: -288.295
where: short stacking energy: -123.194
Base-Backbone interact. energy: -0.308
local terms energy: -123.679670
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -28.106
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -402.510613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.510613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.383275 (E_RNA)
where:
Base-Base interactions energy: -277.264
where: short stacking energy: -119.778
Base-Backbone interact. energy: 0.414
local terms energy: -131.762618
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -27.647
Dist. restrs. and SS energy: 5.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -358.912544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.912544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.389140 (E_RNA)
where:
Base-Base interactions energy: -247.631
where: short stacking energy: -104.817
Base-Backbone interact. energy: -1.432
local terms energy: -113.325241
where:
bonds (distance) C4'-P energy: -23.886
bonds (distance) P-C4' energy: -21.594
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -29.392
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -348.592234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.592234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.430015 (E_RNA)
where:
Base-Base interactions energy: -248.673
where: short stacking energy: -111.466
Base-Backbone interact. energy: -1.771
local terms energy: -103.985684
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -18.464
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -21.819
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: 7, replica: 6
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -278.524071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.524071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.316575 (E_RNA)
where:
Base-Base interactions energy: -203.561
where: short stacking energy: -73.582
Base-Backbone interact. energy: -1.365
local terms energy: -86.391251
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -10.453
Dist. restrs. and SS energy: 12.793 (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: 1
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -278.989141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.989141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.219408 (E_RNA)
where:
Base-Base interactions energy: -189.640
where: short stacking energy: -89.059
Base-Backbone interact. energy: -0.076
local terms energy: -103.503342
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -20.319
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -21.899
Dist. restrs. and SS energy: 14.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -416.224190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.224190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.244228 (E_RNA)
where:
Base-Base interactions energy: -291.838
where: short stacking energy: -131.491
Base-Backbone interact. energy: -0.656
local terms energy: -130.750128
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -30.026
flat angles C4'-P-C4' energy: -22.977
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -27.098
Dist. restrs. and SS energy: 7.020 (S_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: -405.517981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.517981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.062611 (E_RNA)
where:
Base-Base interactions energy: -264.741
where: short stacking energy: -117.158
Base-Backbone interact. energy: -0.038
local terms energy: -142.283559
where:
bonds (distance) C4'-P energy: -31.645
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -32.597
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: 3, replica: 4
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -405.975904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.975904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.030525 (E_RNA)
where:
Base-Base interactions energy: -282.982
where: short stacking energy: -118.300
Base-Backbone interact. energy: 0.560
local terms energy: -125.608568
where:
bonds (distance) C4'-P energy: -28.453
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -18.520
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: 4, replica: 2
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -376.240665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.240665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.335276 (E_RNA)
where:
Base-Base interactions energy: -261.951
where: short stacking energy: -93.559
Base-Backbone interact. energy: -0.863
local terms energy: -116.521385
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -21.834
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -22.336
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: 5, replica: 7
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -334.996471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.996471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.987269 (E_RNA)
where:
Base-Base interactions energy: -233.546
where: short stacking energy: -109.215
Base-Backbone interact. energy: -0.253
local terms energy: -109.188681
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -21.746
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -24.419
Dist. restrs. and SS energy: 7.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -341.976604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.986954 (E_RNA)
where:
Base-Base interactions energy: -249.352
where: short stacking energy: -99.312
Base-Backbone interact. energy: -1.377
local terms energy: -102.257593
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -23.016
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -21.680
Dist. restrs. and SS energy: 11.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -257.034565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.034565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.492250 (E_RNA)
where:
Base-Base interactions energy: -181.469
where: short stacking energy: -70.650
Base-Backbone interact. energy: 1.300
local terms energy: -89.323486
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -22.399
flat angles C4'-P-C4' energy: -21.779
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -5.920
Dist. restrs. and SS energy: 12.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -280.366627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.366627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.532610 (E_RNA)
where:
Base-Base interactions energy: -199.295
where: short stacking energy: -91.569
Base-Backbone interact. energy: -0.408
local terms energy: -96.829929
where:
bonds (distance) C4'-P energy: -20.206
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -24.464
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -15.867
Dist. restrs. and SS energy: 16.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -413.661289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.661289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.350674 (E_RNA)
where:
Base-Base interactions energy: -287.578
where: short stacking energy: -128.438
Base-Backbone interact. energy: -1.441
local terms energy: -130.331176
where:
bonds (distance) C4'-P energy: -29.026
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -25.368
flat angles P-C4'-P energy: -18.270
tors. eta vs tors. theta energy: -29.763
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: 2, replica: 8
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -404.260390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.833426 (E_RNA)
where:
Base-Base interactions energy: -275.705
where: short stacking energy: -115.671
Base-Backbone interact. energy: -0.316
local terms energy: -129.813071
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -25.531
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -402.961986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.961986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.512964 (E_RNA)
where:
Base-Base interactions energy: -288.252
where: short stacking energy: -104.211
Base-Backbone interact. energy: -0.478
local terms energy: -119.007564
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -27.011
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -18.096
Dist. restrs. and SS energy: 3.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -417.438177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.438177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.466277 (E_RNA)
where:
Base-Base interactions energy: -297.775
where: short stacking energy: -108.553
Base-Backbone interact. energy: -0.461
local terms energy: -121.229768
where:
bonds (distance) C4'-P energy: -21.468
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -33.946
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -20.524
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -359.184455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.184455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.601792 (E_RNA)
where:
Base-Base interactions energy: -242.826
where: short stacking energy: -95.304
Base-Backbone interact. energy: -1.337
local terms energy: -121.438143
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -16.709
tors. eta vs tors. theta energy: -21.361
Dist. restrs. and SS energy: 6.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -316.113442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.113442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.874769 (E_RNA)
where:
Base-Base interactions energy: -208.981
where: short stacking energy: -89.128
Base-Backbone interact. energy: -0.484
local terms energy: -116.409356
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: 9.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -296.528063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.528063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.757593 (E_RNA)
where:
Base-Base interactions energy: -198.974
where: short stacking energy: -92.104
Base-Backbone interact. energy: -0.606
local terms energy: -107.177472
where:
bonds (distance) C4'-P energy: -19.973
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -25.425
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: -16.949
Dist. restrs. and SS energy: 10.230 (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: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -243.315587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.315587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.619500 (E_RNA)
where:
Base-Base interactions energy: -180.004
where: short stacking energy: -70.464
Base-Backbone interact. energy: -1.538
local terms energy: -79.077753
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -10.899
Dist. restrs. and SS energy: 17.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -420.123919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.123919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.547392 (E_RNA)
where:
Base-Base interactions energy: -293.627
where: short stacking energy: -129.176
Base-Backbone interact. energy: -0.331
local terms energy: -131.589264
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -29.729
Dist. restrs. and SS energy: 5.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -406.089777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.089777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.933260 (E_RNA)
where:
Base-Base interactions energy: -279.476
where: short stacking energy: -110.987
Base-Backbone interact. energy: -0.477
local terms energy: -130.053034
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -14.026
tors. eta vs tors. theta energy: -32.158
Dist. restrs. and SS energy: 2.843 (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: 2
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -409.842095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.842095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.371562 (E_RNA)
where:
Base-Base interactions energy: -283.256
where: short stacking energy: -108.246
Base-Backbone interact. energy: -0.392
local terms energy: -130.180077
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -22.932
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -395.049504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.049504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.347471 (E_RNA)
where:
Base-Base interactions energy: -278.582
where: short stacking energy: -104.544
Base-Backbone interact. energy: 0.265
local terms energy: -122.030542
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -22.742
Dist. restrs. and SS energy: 5.298 (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: 5
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -369.892255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.892255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.915967 (E_RNA)
where:
Base-Base interactions energy: -246.156
where: short stacking energy: -96.204
Base-Backbone interact. energy: 0.173
local terms energy: -129.932819
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -25.126
Dist. restrs. and SS energy: 6.024 (S_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: 65
Temperature: 1.221429
Total energy: -304.954434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.954434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.649440 (E_RNA)
where:
Base-Base interactions energy: -212.590
where: short stacking energy: -85.270
Base-Backbone interact. energy: 0.212
local terms energy: -100.085121
where:
bonds (distance) C4'-P energy: -22.691
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -19.817
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -16.689
Dist. restrs. and SS energy: 6.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -306.589624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.589624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.654258 (E_RNA)
where:
Base-Base interactions energy: -206.874
where: short stacking energy: -100.552
Base-Backbone interact. energy: -0.284
local terms energy: -109.496337
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -21.352
Dist. restrs. and SS energy: 10.065 (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: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -232.764079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.764079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.336201 (E_RNA)
where:
Base-Base interactions energy: -149.421
where: short stacking energy: -67.552
Base-Backbone interact. energy: -1.966
local terms energy: -94.948569
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -24.552
flat angles P-C4'-P energy: -9.863
tors. eta vs tors. theta energy: -11.427
Dist. restrs. and SS energy: 13.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -423.381392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.381392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.971275 (E_RNA)
where:
Base-Base interactions energy: -292.132
where: short stacking energy: -131.372
Base-Backbone interact. energy: -1.179
local terms energy: -135.784151
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -33.225
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -415.273763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.273763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.463175 (E_RNA)
where:
Base-Base interactions energy: -285.470
where: short stacking energy: -121.484
Base-Backbone interact. energy: -0.758
local terms energy: -135.235594
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -26.019
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -417.786021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.786021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.587687 (E_RNA)
where:
Base-Base interactions energy: -288.230
where: short stacking energy: -108.160
Base-Backbone interact. energy: -0.402
local terms energy: -130.954870
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -21.205
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -387.437806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.437806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.280372 (E_RNA)
where:
Base-Base interactions energy: -274.360
where: short stacking energy: -107.181
Base-Backbone interact. energy: -0.936
local terms energy: -118.044914
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -23.134
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -21.077
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -355.473877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.473877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.267729 (E_RNA)
where:
Base-Base interactions energy: -246.455
where: short stacking energy: -97.791
Base-Backbone interact. energy: -0.317
local terms energy: -115.495717
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -25.530
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -21.387
Dist. restrs. and SS energy: 6.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -284.821876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.821876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.753171 (E_RNA)
where:
Base-Base interactions energy: -201.874
where: short stacking energy: -80.116
Base-Backbone interact. energy: -0.856
local terms energy: -94.023355
where:
bonds (distance) C4'-P energy: -18.137
bonds (distance) P-C4' energy: -23.468
flat angles C4'-P-C4' energy: -26.029
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -12.813
Dist. restrs. and SS energy: 11.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -308.394576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.616819 (E_RNA)
where:
Base-Base interactions energy: -219.504
where: short stacking energy: -91.673
Base-Backbone interact. energy: 0.436
local terms energy: -96.548942
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -18.617
flat angles C4'-P-C4' energy: -23.665
flat angles P-C4'-P energy: -13.875
tors. eta vs tors. theta energy: -17.468
Dist. restrs. and SS energy: 7.222 (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: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -216.805696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.805696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.637323 (E_RNA)
where:
Base-Base interactions energy: -145.799
where: short stacking energy: -63.520
Base-Backbone interact. energy: 0.389
local terms energy: -85.227158
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -6.236
tors. eta vs tors. theta energy: -9.951
Dist. restrs. and SS energy: 13.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -420.763043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.763043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.945972 (E_RNA)
where:
Base-Base interactions energy: -279.034
where: short stacking energy: -120.921
Base-Backbone interact. energy: -1.292
local terms energy: -142.620421
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -29.004
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -412.114128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.736634 (E_RNA)
where:
Base-Base interactions energy: -289.479
where: short stacking energy: -123.175
Base-Backbone interact. energy: -1.044
local terms energy: -127.213096
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -28.682
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -25.016
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -404.593820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.593820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.901511 (E_RNA)
where:
Base-Base interactions energy: -282.880
where: short stacking energy: -108.115
Base-Backbone interact. energy: -0.225
local terms energy: -123.797232
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -19.166
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: 4, replica: 2
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -383.134228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.134228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.721277 (E_RNA)
where:
Base-Base interactions energy: -261.447
where: short stacking energy: -98.814
Base-Backbone interact. energy: -0.391
local terms energy: -128.669515
where:
bonds (distance) C4'-P energy: -33.260
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -20.736
Dist. restrs. and SS energy: 6.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -355.188822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.188822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.969112 (E_RNA)
where:
Base-Base interactions energy: -243.762
where: short stacking energy: -101.087
Base-Backbone interact. energy: -1.148
local terms energy: -120.059980
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -24.559
flat angles P-C4'-P energy: -18.564
tors. eta vs tors. theta energy: -20.172
Dist. restrs. and SS energy: 9.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -305.238213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.238213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.954377 (E_RNA)
where:
Base-Base interactions energy: -209.346
where: short stacking energy: -66.899
Base-Backbone interact. energy: 0.940
local terms energy: -103.707054
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -27.297
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -9.407
Dist. restrs. and SS energy: 6.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -305.371570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.371570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.198508 (E_RNA)
where:
Base-Base interactions energy: -219.328
where: short stacking energy: -88.851
Base-Backbone interact. energy: 0.018
local terms energy: -97.889363
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -23.149
flat angles P-C4'-P energy: -5.702
tors. eta vs tors. theta energy: -17.012
Dist. restrs. and SS energy: 11.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -227.753652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.753652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.317678 (E_RNA)
where:
Base-Base interactions energy: -149.971
where: short stacking energy: -76.068
Base-Backbone interact. energy: 0.237
local terms energy: -95.583329
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -24.524
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -11.738
Dist. restrs. and SS energy: 17.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -435.861115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.861115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.332937 (E_RNA)
where:
Base-Base interactions energy: -293.307
where: short stacking energy: -128.719
Base-Backbone interact. energy: -1.281
local terms energy: -143.745328
where:
bonds (distance) C4'-P energy: -24.221
bonds (distance) P-C4' energy: -36.662
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -32.495
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -425.146107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.046358 (E_RNA)
where:
Base-Base interactions energy: -301.320
where: short stacking energy: -130.053
Base-Backbone interact. energy: -0.448
local terms energy: -129.277702
where:
bonds (distance) C4'-P energy: -33.293
bonds (distance) P-C4' energy: -25.304
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -32.103
Dist. restrs. and SS energy: 5.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -414.551310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.551310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.045943 (E_RNA)
where:
Base-Base interactions energy: -303.766
where: short stacking energy: -103.369
Base-Backbone interact. energy: 1.589
local terms energy: -113.868932
where:
bonds (distance) C4'-P energy: -16.428
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -25.479
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -19.982
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: 2
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -355.530873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.530873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.782417 (E_RNA)
where:
Base-Base interactions energy: -251.322
where: short stacking energy: -96.367
Base-Backbone interact. energy: -1.135
local terms energy: -107.833250
where:
bonds (distance) C4'-P energy: -20.849
bonds (distance) P-C4' energy: -18.686
flat angles C4'-P-C4' energy: -25.330
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -18.966
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -358.976344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.565357 (E_RNA)
where:
Base-Base interactions energy: -244.756
where: short stacking energy: -92.514
Base-Backbone interact. energy: -1.562
local terms energy: -115.247456
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -18.710
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: 6, replica: 1
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -301.353479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.353479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.203245 (E_RNA)
where:
Base-Base interactions energy: -213.273
where: short stacking energy: -99.775
Base-Backbone interact. energy: -0.202
local terms energy: -100.728004
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -22.699
Dist. restrs. and SS energy: 12.850 (S_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: 68
Temperature: 1.285714
Total energy: -268.262110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.262110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.106080 (E_RNA)
where:
Base-Base interactions energy: -177.464
where: short stacking energy: -63.694
Base-Backbone interact. energy: -0.545
local terms energy: -97.097430
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -19.751
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -8.196
Dist. restrs. and SS energy: 6.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -276.723930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.723930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.677993 (E_RNA)
where:
Base-Base interactions energy: -184.125
where: short stacking energy: -75.691
Base-Backbone interact. energy: -0.898
local terms energy: -100.861750
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -23.598
flat angles P-C4'-P energy: -13.482
tors. eta vs tors. theta energy: -16.048
Dist. restrs. and SS energy: 7.954 (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: 8
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -439.629566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.629566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.706172 (E_RNA)
where:
Base-Base interactions energy: -296.434
where: short stacking energy: -136.128
Base-Backbone interact. energy: -0.077
local terms energy: -148.194795
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -34.439
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -406.870740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.870740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.440120 (E_RNA)
where:
Base-Base interactions energy: -289.947
where: short stacking energy: -96.101
Base-Backbone interact. energy: -1.425
local terms energy: -116.068013
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -24.710
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -14.892
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -417.858877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.858877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.407759 (E_RNA)
where:
Base-Base interactions energy: -289.716
where: short stacking energy: -128.593
Base-Backbone interact. energy: -0.218
local terms energy: -133.474331
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -28.998
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -374.843302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.843302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.615519 (E_RNA)
where:
Base-Base interactions energy: -258.598
where: short stacking energy: -90.787
Base-Backbone interact. energy: 1.217
local terms energy: -122.348655
where:
bonds (distance) C4'-P energy: -27.843
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -21.441
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -350.396591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.396591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.772453 (E_RNA)
where:
Base-Base interactions energy: -259.112
where: short stacking energy: -97.984
Base-Backbone interact. energy: 3.620
local terms energy: -102.281041
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -15.580
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -16.533
Dist. restrs. and SS energy: 7.376 (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: 1
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -321.215516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.215516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.574590 (E_RNA)
where:
Base-Base interactions energy: -221.602
where: short stacking energy: -87.892
Base-Backbone interact. energy: -0.754
local terms energy: -105.218657
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -26.373
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -17.484
Dist. restrs. and SS energy: 6.359 (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: 69
Temperature: 1.285714
Total energy: -229.321414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.321414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.902238 (E_RNA)
where:
Base-Base interactions energy: -157.698
where: short stacking energy: -73.485
Base-Backbone interact. energy: -0.785
local terms energy: -83.419886
where:
bonds (distance) C4'-P energy: -20.770
bonds (distance) P-C4' energy: -15.787
flat angles C4'-P-C4' energy: -22.922
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -14.557
Dist. restrs. and SS energy: 12.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -305.446779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.446779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.921221 (E_RNA)
where:
Base-Base interactions energy: -209.458
where: short stacking energy: -84.432
Base-Backbone interact. energy: -1.120
local terms energy: -106.343292
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -14.077
tors. eta vs tors. theta energy: -16.240
Dist. restrs. and SS energy: 11.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -416.020805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.020805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.229470 (E_RNA)
where:
Base-Base interactions energy: -278.310
where: short stacking energy: -123.211
Base-Backbone interact. energy: -1.052
local terms energy: -140.867544
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -27.869
tors. eta vs tors. theta energy: -28.363
Dist. restrs. and SS energy: 4.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -393.758489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.758489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.043867 (E_RNA)
where:
Base-Base interactions energy: -283.623
where: short stacking energy: -112.964
Base-Backbone interact. energy: 1.754
local terms energy: -115.174822
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -16.280
Dist. restrs. and SS energy: 3.285 (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: 3
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -393.569324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.569324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.562427 (E_RNA)
where:
Base-Base interactions energy: -282.271
where: short stacking energy: -119.300
Base-Backbone interact. energy: -0.871
local terms energy: -118.421271
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -23.042
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -25.639
Dist. restrs. and SS energy: 7.993 (S_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: 70
Temperature: 1.092857
Total energy: -366.223197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.223197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.746254 (E_RNA)
where:
Base-Base interactions energy: -255.934
where: short stacking energy: -90.880
Base-Backbone interact. energy: 0.247
local terms energy: -117.660261
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -24.317
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -23.078
Dist. restrs. and SS energy: 4.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -370.023110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.023110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.596063 (E_RNA)
where:
Base-Base interactions energy: -262.974
where: short stacking energy: -107.929
Base-Backbone interact. energy: -0.316
local terms energy: -110.306732
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -22.109
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -17.454
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -333.422507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.422507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.152491 (E_RNA)
where:
Base-Base interactions energy: -225.589
where: short stacking energy: -94.015
Base-Backbone interact. energy: -0.079
local terms energy: -114.728442
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -20.881
flat angles P-C4'-P energy: -17.802
tors. eta vs tors. theta energy: -17.606
Dist. restrs. and SS energy: 6.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -311.196664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.196664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.377538 (E_RNA)
where:
Base-Base interactions energy: -209.535
where: short stacking energy: -82.997
Base-Backbone interact. energy: -0.146
local terms energy: -112.030449
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: -14.201
Dist. restrs. and SS energy: 10.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -236.250881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.250881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.648503 (E_RNA)
where:
Base-Base interactions energy: -156.024
where: short stacking energy: -65.207
Base-Backbone interact. energy: -0.632
local terms energy: -90.992887
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -19.651
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -9.759
Dist. restrs. and SS energy: 11.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -407.461236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.461236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.146188 (E_RNA)
where:
Base-Base interactions energy: -277.520
where: short stacking energy: -112.215
Base-Backbone interact. energy: -0.523
local terms energy: -132.103288
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -26.676
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -28.324
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: 2, replica: 3
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -416.162657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.162657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.499027 (E_RNA)
where:
Base-Base interactions energy: -293.432
where: short stacking energy: -129.264
Base-Backbone interact. energy: -0.646
local terms energy: -127.420959
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -25.236
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -31.497
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -392.239541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.239541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.243923 (E_RNA)
where:
Base-Base interactions energy: -283.762
where: short stacking energy: -107.395
Base-Backbone interact. energy: -0.993
local terms energy: -110.488941
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -9.207
tors. eta vs tors. theta energy: -17.995
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: 4, replica: 5
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -375.400997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.400997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.691758 (E_RNA)
where:
Base-Base interactions energy: -267.887
where: short stacking energy: -96.089
Base-Backbone interact. energy: -1.164
local terms energy: -107.640498
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -18.944
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -16.538
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: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -361.684884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.684884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.188945 (E_RNA)
where:
Base-Base interactions energy: -252.410
where: short stacking energy: -103.293
Base-Backbone interact. energy: -0.655
local terms energy: -116.547374
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -20.509
flat angles P-C4'-P energy: -17.549
tors. eta vs tors. theta energy: -21.901
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.423 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -328.092969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.092969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.795766 (E_RNA)
where:
Base-Base interactions energy: -228.733
where: short stacking energy: -93.508
Base-Backbone interact. energy: -0.168
local terms energy: -108.612426
where:
bonds (distance) C4'-P energy: -20.791
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -25.556
flat angles P-C4'-P energy: -14.679
tors. eta vs tors. theta energy: -17.449
Dist. restrs. and SS energy: 6.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -292.677632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.822972 (E_RNA)
where:
Base-Base interactions energy: -205.869
where: short stacking energy: -77.598
Base-Backbone interact. energy: -1.336
local terms energy: -91.884153
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -23.928
flat angles P-C4'-P energy: -10.370
tors. eta vs tors. theta energy: -12.444
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -239.480725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.480725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.926549 (E_RNA)
where:
Base-Base interactions energy: -154.214
where: short stacking energy: -55.281
Base-Backbone interact. energy: -0.194
local terms energy: -100.518456
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -6.855
Dist. restrs. and SS energy: 15.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -414.821209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.821209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.909247 (E_RNA)
where:
Base-Base interactions energy: -290.690
where: short stacking energy: -124.247
Base-Backbone interact. energy: -0.897
local terms energy: -128.322109
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -29.329
Dist. restrs. and SS energy: 5.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -399.745257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.745257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.783783 (E_RNA)
where:
Base-Base interactions energy: -275.915
where: short stacking energy: -116.959
Base-Backbone interact. energy: -0.383
local terms energy: -127.486631
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -28.841
Dist. restrs. and SS energy: 4.039 (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: 4
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -398.041159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.041159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.940965 (E_RNA)
where:
Base-Base interactions energy: -278.694
where: short stacking energy: -105.498
Base-Backbone interact. energy: -0.417
local terms energy: -120.829665
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -15.341
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -365.540915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.540915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.484614 (E_RNA)
where:
Base-Base interactions energy: -247.695
where: short stacking energy: -95.674
Base-Backbone interact. energy: -1.448
local terms energy: -118.340883
where:
bonds (distance) C4'-P energy: -25.873
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -28.372
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -18.151
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -380.658002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.658002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.299791 (E_RNA)
where:
Base-Base interactions energy: -269.851
where: short stacking energy: -111.235
Base-Backbone interact. energy: 1.319
local terms energy: -119.470544
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -23.798
Dist. restrs. and SS energy: 6.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -342.135225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.135225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.835792 (E_RNA)
where:
Base-Base interactions energy: -236.392
where: short stacking energy: -105.715
Base-Backbone interact. energy: -0.968
local terms energy: -111.788120
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -22.983
flat angles P-C4'-P energy: -17.984
tors. eta vs tors. theta energy: -18.740
Dist. restrs. and SS energy: 6.701 (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: 7
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -295.420349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.420349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.312551 (E_RNA)
where:
Base-Base interactions energy: -199.931
where: short stacking energy: -77.079
Base-Backbone interact. energy: -0.644
local terms energy: -104.737489
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -26.520
flat angles P-C4'-P energy: -12.561
tors. eta vs tors. theta energy: -13.111
Dist. restrs. and SS energy: 9.892 (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: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -227.688549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.688549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.495311 (E_RNA)
where:
Base-Base interactions energy: -152.060
where: short stacking energy: -60.857
Base-Backbone interact. energy: 0.450
local terms energy: -93.885674
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -21.132
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -8.249
Dist. restrs. and SS energy: 17.807 (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: 3
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -406.477359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.477359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.959666 (E_RNA)
where:
Base-Base interactions energy: -281.572
where: short stacking energy: -126.459
Base-Backbone interact. energy: -0.789
local terms energy: -128.598479
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -19.774
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -26.610
Dist. restrs. and SS energy: 4.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -410.570073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.570073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.593866 (E_RNA)
where:
Base-Base interactions energy: -288.579
where: short stacking energy: -113.403
Base-Backbone interact. energy: -0.250
local terms energy: -126.765260
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -18.810
tors. eta vs tors. theta energy: -20.456
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -396.532072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.532072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.162721 (E_RNA)
where:
Base-Base interactions energy: -274.316
where: short stacking energy: -117.180
Base-Backbone interact. energy: -0.569
local terms energy: -126.277923
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -31.160
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -27.347
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -405.858224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.858224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.349651 (E_RNA)
where:
Base-Base interactions energy: -288.560
where: short stacking energy: -121.245
Base-Backbone interact. energy: -0.411
local terms energy: -123.378311
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -23.903
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: 5, replica: 5
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -361.541996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.541996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.770364 (E_RNA)
where:
Base-Base interactions energy: -248.624
where: short stacking energy: -97.915
Base-Backbone interact. energy: -0.352
local terms energy: -116.794332
where:
bonds (distance) C4'-P energy: -21.721
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -19.332
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: 6, replica: 7
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -275.584250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.584250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.015224 (E_RNA)
where:
Base-Base interactions energy: -186.789
where: short stacking energy: -77.013
Base-Backbone interact. energy: -0.765
local terms energy: -105.212964
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -9.613
Dist. restrs. and SS energy: 15.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -292.470859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.514583 (E_RNA)
where:
Base-Base interactions energy: -209.300
where: short stacking energy: -92.406
Base-Backbone interact. energy: -0.613
local terms energy: -98.539715
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -19.651
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -19.403
Dist. restrs. and SS energy: 13.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -211.022800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.022800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.853280 (E_RNA)
where:
Base-Base interactions energy: -134.762
where: short stacking energy: -52.887
Base-Backbone interact. energy: 0.504
local terms energy: -95.595349
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -23.585
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -7.460
Dist. restrs. and SS energy: 18.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -416.567355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.567355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.540970 (E_RNA)
where:
Base-Base interactions energy: -296.235
where: short stacking energy: -119.830
Base-Backbone interact. energy: -0.245
local terms energy: -125.061215
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -20.838
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -401.258775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.258775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.670790 (E_RNA)
where:
Base-Base interactions energy: -278.416
where: short stacking energy: -125.958
Base-Backbone interact. energy: -0.479
local terms energy: -128.776111
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -26.301
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -24.360
Dist. restrs. and SS energy: 6.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -418.289718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.289718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.237873 (E_RNA)
where:
Base-Base interactions energy: -285.411
where: short stacking energy: -107.031
Base-Backbone interact. energy: 0.339
local terms energy: -139.497728
where:
bonds (distance) C4'-P energy: -26.990
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -28.971
Dist. restrs. and SS energy: 5.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -408.993855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.993855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.313231 (E_RNA)
where:
Base-Base interactions energy: -284.703
where: short stacking energy: -124.431
Base-Backbone interact. energy: -1.410
local terms energy: -125.201119
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -24.835
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -363.402488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.402488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.283760 (E_RNA)
where:
Base-Base interactions energy: -252.797
where: short stacking energy: -106.486
Base-Backbone interact. energy: -1.471
local terms energy: -114.015306
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -20.043
Dist. restrs. and SS energy: 4.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -312.272297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.272297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.200429 (E_RNA)
where:
Base-Base interactions energy: -213.019
where: short stacking energy: -96.913
Base-Backbone interact. energy: 0.521
local terms energy: -109.702033
where:
bonds (distance) C4'-P energy: -18.841
bonds (distance) P-C4' energy: -22.531
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -23.056
Dist. restrs. and SS energy: 9.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -297.485256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.485256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.724765 (E_RNA)
where:
Base-Base interactions energy: -216.976
where: short stacking energy: -95.495
Base-Backbone interact. energy: -0.531
local terms energy: -91.217056
where:
bonds (distance) C4'-P energy: -6.784
bonds (distance) P-C4' energy: -18.295
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -21.777
Dist. restrs. and SS energy: 11.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -234.726023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.726023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.637022 (E_RNA)
where:
Base-Base interactions energy: -166.650
where: short stacking energy: -78.654
Base-Backbone interact. energy: -0.089
local terms energy: -77.901520
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -2.441
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 9.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -427.197694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.197694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.538586 (E_RNA)
where:
Base-Base interactions energy: -303.664
where: short stacking energy: -124.689
Base-Backbone interact. energy: -0.372
local terms energy: -129.502902
where:
bonds (distance) C4'-P energy: -30.379
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -27.292
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -407.234357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.234357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.000333 (E_RNA)
where:
Base-Base interactions energy: -285.646
where: short stacking energy: -124.961
Base-Backbone interact. energy: -0.418
local terms energy: -126.935580
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -26.336
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: 2
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -411.153654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.153654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.683219 (E_RNA)
where:
Base-Base interactions energy: -287.921
where: short stacking energy: -119.784
Base-Backbone interact. energy: -0.707
local terms energy: -129.055411
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -15.845
tors. eta vs tors. theta energy: -26.396
Dist. restrs. and SS energy: 6.530 (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: 75
Temperature: 1.092857
Total energy: -388.804568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.804568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.626794 (E_RNA)
where:
Base-Base interactions energy: -264.971
where: short stacking energy: -115.962
Base-Backbone interact. energy: -1.421
local terms energy: -124.233834
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -25.062
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -358.686786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.555427 (E_RNA)
where:
Base-Base interactions energy: -238.310
where: short stacking energy: -92.385
Base-Backbone interact. energy: -2.835
local terms energy: -123.410599
where:
bonds (distance) C4'-P energy: -19.792
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -26.148
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -25.596
Dist. restrs. and SS energy: 5.869 (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: 75
Temperature: 1.221429
Total energy: -328.912474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.912474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.962158 (E_RNA)
where:
Base-Base interactions energy: -217.939
where: short stacking energy: -95.942
Base-Backbone interact. energy: -4.386
local terms energy: -121.636646
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -17.381
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -27.638
Dist. restrs. and SS energy: 15.050 (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: 1
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -334.041087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.041087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.504349 (E_RNA)
where:
Base-Base interactions energy: -231.302
where: short stacking energy: -98.499
Base-Backbone interact. energy: -0.503
local terms energy: -109.699489
where:
bonds (distance) C4'-P energy: -19.991
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -14.241
tors. eta vs tors. theta energy: -23.782
Dist. restrs. and SS energy: 7.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -230.139971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.139971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.952267 (E_RNA)
where:
Base-Base interactions energy: -167.034
where: short stacking energy: -65.471
Base-Backbone interact. energy: -0.435
local terms energy: -91.483405
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -20.127
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -7.621
Dist. restrs. and SS energy: 28.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -433.323345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.323345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.486439 (E_RNA)
where:
Base-Base interactions energy: -308.021
where: short stacking energy: -127.479
Base-Backbone interact. energy: -0.448
local terms energy: -125.018032
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -24.786
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -421.118778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.118778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.125326 (E_RNA)
where:
Base-Base interactions energy: -296.806
where: short stacking energy: -132.828
Base-Backbone interact. energy: -1.120
local terms energy: -129.199704
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -31.297
Dist. restrs. and SS energy: 6.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -414.253553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.253553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.645636 (E_RNA)
where:
Base-Base interactions energy: -296.701
where: short stacking energy: -117.017
Base-Backbone interact. energy: -0.905
local terms energy: -124.130634
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -27.368
Dist. restrs. and SS energy: 7.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -372.258772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.258772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.970128 (E_RNA)
where:
Base-Base interactions energy: -258.172
where: short stacking energy: -101.941
Base-Backbone interact. energy: -0.503
local terms energy: -117.294987
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -22.131
Dist. restrs. and SS energy: 3.711 (S_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: 76
Temperature: 1.157143
Total energy: -358.453514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.453514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.000070 (E_RNA)
where:
Base-Base interactions energy: -255.588
where: short stacking energy: -96.390
Base-Backbone interact. energy: -2.448
local terms energy: -105.964125
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -24.301
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -20.869
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: 6, replica: 7
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -283.711983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.711983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.608121 (E_RNA)
where:
Base-Base interactions energy: -190.306
where: short stacking energy: -77.191
Base-Backbone interact. energy: -0.666
local terms energy: -101.636275
where:
bonds (distance) C4'-P energy: -25.127
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -22.706
flat angles P-C4'-P energy: -14.188
tors. eta vs tors. theta energy: -17.546
Dist. restrs. and SS energy: 8.896 (S_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: 76
Temperature: 1.285714
Total energy: -341.216771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.216771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.429905 (E_RNA)
where:
Base-Base interactions energy: -239.871
where: short stacking energy: -94.446
Base-Backbone interact. energy: 1.643
local terms energy: -111.202213
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -15.195
tors. eta vs tors. theta energy: -24.786
Dist. restrs. and SS energy: 8.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -227.822655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.822655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.828788 (E_RNA)
where:
Base-Base interactions energy: -159.549
where: short stacking energy: -52.856
Base-Backbone interact. energy: -0.503
local terms energy: -75.776834
where:
bonds (distance) C4'-P energy: -12.397
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -8.808
tors. eta vs tors. theta energy: -5.630
Dist. restrs. and SS energy: 8.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -433.527015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.806336 (E_RNA)
where:
Base-Base interactions energy: -313.632
where: short stacking energy: -124.392
Base-Backbone interact. energy: -0.540
local terms energy: -119.633996
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -26.044
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -432.977469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.977469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.586871 (E_RNA)
where:
Base-Base interactions energy: -311.890
where: short stacking energy: -119.973
Base-Backbone interact. energy: -0.425
local terms energy: -127.271764
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -25.888
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -397.582458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.582458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.007159 (E_RNA)
where:
Base-Base interactions energy: -286.164
where: short stacking energy: -129.361
Base-Backbone interact. energy: -0.720
local terms energy: -116.123167
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -24.714
flat angles P-C4'-P energy: -11.440
tors. eta vs tors. theta energy: -28.871
Dist. restrs. and SS energy: 5.425 (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: 8
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -361.971927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.971927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.116700 (E_RNA)
where:
Base-Base interactions energy: -253.247
where: short stacking energy: -103.586
Base-Backbone interact. energy: 0.527
local terms energy: -114.396173
where:
bonds (distance) C4'-P energy: -21.506
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -24.543
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -25.857
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: 5, replica: 5
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -352.556647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.556647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.567466 (E_RNA)
where:
Base-Base interactions energy: -250.338
where: short stacking energy: -94.690
Base-Backbone interact. energy: -1.950
local terms energy: -104.279453
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -21.024
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -23.109
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: 6, replica: 1
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -359.889854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.889854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.465195 (E_RNA)
where:
Base-Base interactions energy: -255.838
where: short stacking energy: -94.276
Base-Backbone interact. energy: 1.478
local terms energy: -108.104638
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -22.414
flat angles P-C4'-P energy: -10.285
tors. eta vs tors. theta energy: -26.357
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -280.811727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.811727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.691890 (E_RNA)
where:
Base-Base interactions energy: -198.419
where: short stacking energy: -90.882
Base-Backbone interact. energy: -0.166
local terms energy: -100.649857
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -19.793
Dist. restrs. and SS energy: 17.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -267.707654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.707654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.234954 (E_RNA)
where:
Base-Base interactions energy: -178.920
where: short stacking energy: -64.342
Base-Backbone interact. energy: -0.373
local terms energy: -95.941599
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -20.195
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -14.728
Dist. restrs. and SS energy: 7.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -445.777460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.777460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.206855 (E_RNA)
where:
Base-Base interactions energy: -314.988
where: short stacking energy: -121.834
Base-Backbone interact. energy: 0.398
local terms energy: -131.617086
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -15.998
tors. eta vs tors. theta energy: -23.470
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -430.171910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.227529 (E_RNA)
where:
Base-Base interactions energy: -304.316
where: short stacking energy: -119.023
Base-Backbone interact. energy: 0.384
local terms energy: -133.295493
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -26.894
Dist. restrs. and SS energy: 7.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -393.890295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.890295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.031885 (E_RNA)
where:
Base-Base interactions energy: -273.857
where: short stacking energy: -118.575
Base-Backbone interact. energy: -1.538
local terms energy: -124.636099
where:
bonds (distance) C4'-P energy: -23.723
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -24.546
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -25.473
Dist. restrs. and SS energy: 6.142 (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: 8
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -369.252384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.252384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.927933 (E_RNA)
where:
Base-Base interactions energy: -262.469
where: short stacking energy: -101.266
Base-Backbone interact. energy: 1.201
local terms energy: -109.659995
where:
bonds (distance) C4'-P energy: -23.407
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -23.364
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -18.950
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: 1
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -391.388042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.388042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.621224 (E_RNA)
where:
Base-Base interactions energy: -270.033
where: short stacking energy: -111.784
Base-Backbone interact. energy: -0.393
local terms energy: -125.195617
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -30.594
Dist. restrs. and SS energy: 4.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -359.224785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.224785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.408863 (E_RNA)
where:
Base-Base interactions energy: -245.417
where: short stacking energy: -101.602
Base-Backbone interact. energy: -0.243
local terms energy: -118.748569
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -21.933
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -13.951
Dist. restrs. and SS energy: 5.184 (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: 6
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -319.043874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.805162 (E_RNA)
where:
Base-Base interactions energy: -226.799
where: short stacking energy: -101.231
Base-Backbone interact. energy: 0.133
local terms energy: -102.139719
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -19.901
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -20.399
Dist. restrs. and SS energy: 9.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -285.542062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.542062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.881696 (E_RNA)
where:
Base-Base interactions energy: -207.289
where: short stacking energy: -87.918
Base-Backbone interact. energy: 1.056
local terms energy: -96.649501
where:
bonds (distance) C4'-P energy: -14.204
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -23.007
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -18.766
Dist. restrs. and SS energy: 17.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -422.092124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.092124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.692451 (E_RNA)
where:
Base-Base interactions energy: -299.786
where: short stacking energy: -117.139
Base-Backbone interact. energy: 1.457
local terms energy: -124.362909
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -16.120
tors. eta vs tors. theta energy: -21.279
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -417.255729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.255729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.450380 (E_RNA)
where:
Base-Base interactions energy: -292.413
where: short stacking energy: -115.800
Base-Backbone interact. energy: -0.711
local terms energy: -127.325817
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -27.733
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -22.402
Dist. restrs. and SS energy: 3.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -384.011058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.011058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.127852 (E_RNA)
where:
Base-Base interactions energy: -267.380
where: short stacking energy: -111.990
Base-Backbone interact. energy: -0.522
local terms energy: -122.226746
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -22.948
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -27.605
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -413.831010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.831010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.542188 (E_RNA)
where:
Base-Base interactions energy: -289.635
where: short stacking energy: -119.203
Base-Backbone interact. energy: 2.439
local terms energy: -129.345751
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -13.828
tors. eta vs tors. theta energy: -29.727
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: 5, replica: 8
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -370.532252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.532252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.998325 (E_RNA)
where:
Base-Base interactions energy: -251.931
where: short stacking energy: -111.481
Base-Backbone interact. energy: -0.405
local terms energy: -121.661930
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -16.854
tors. eta vs tors. theta energy: -21.645
Dist. restrs. and SS energy: 3.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -362.165697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.165697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.682384 (E_RNA)
where:
Base-Base interactions energy: -257.638
where: short stacking energy: -107.642
Base-Backbone interact. energy: -2.200
local terms energy: -105.844299
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -21.319
flat angles C4'-P-C4' energy: -27.221
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -18.932
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: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -313.820393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.820393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.051789 (E_RNA)
where:
Base-Base interactions energy: -222.338
where: short stacking energy: -80.332
Base-Backbone interact. energy: -0.341
local terms energy: -97.373381
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -21.857
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -13.909
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: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -263.864268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.864268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.356007 (E_RNA)
where:
Base-Base interactions energy: -201.604
where: short stacking energy: -82.592
Base-Backbone interact. energy: 2.861
local terms energy: -75.048348
where:
bonds (distance) C4'-P energy: -16.357
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -13.367
flat angles P-C4'-P energy: -7.593
tors. eta vs tors. theta energy: -18.286
Dist. restrs. and SS energy: 9.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -431.058202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.058202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.848615 (E_RNA)
where:
Base-Base interactions energy: -309.019
where: short stacking energy: -116.864
Base-Backbone interact. energy: 2.688
local terms energy: -125.517118
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -27.179
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -425.314734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.314734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.238682 (E_RNA)
where:
Base-Base interactions energy: -306.273
where: short stacking energy: -123.923
Base-Backbone interact. energy: -0.635
local terms energy: -124.330984
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -28.786
Dist. restrs. and SS energy: 5.924 (S_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: 80
Temperature: 1.028571
Total energy: -426.818249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.818249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.815822 (E_RNA)
where:
Base-Base interactions energy: -302.017
where: short stacking energy: -124.291
Base-Backbone interact. energy: -0.235
local terms energy: -126.564507
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -29.115
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: 4, replica: 3
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -407.108275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.108275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.252801 (E_RNA)
where:
Base-Base interactions energy: -293.639
where: short stacking energy: -138.061
Base-Backbone interact. energy: 2.666
local terms energy: -124.279277
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -29.409
Dist. restrs. and SS energy: 8.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -378.714338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.714338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.361584 (E_RNA)
where:
Base-Base interactions energy: -272.740
where: short stacking energy: -118.028
Base-Backbone interact. energy: -1.290
local terms energy: -109.331484
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -26.182
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -23.016
Dist. restrs. and SS energy: 4.647 (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: 8
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -344.684150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.684150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.235668 (E_RNA)
where:
Base-Base interactions energy: -231.549
where: short stacking energy: -101.061
Base-Backbone interact. energy: 1.048
local terms energy: -117.734529
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -11.863
tors. eta vs tors. theta energy: -23.773
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -335.988600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.988600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.912211 (E_RNA)
where:
Base-Base interactions energy: -256.783
where: short stacking energy: -99.049
Base-Backbone interact. energy: 0.245
local terms energy: -86.089318
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -21.229
flat angles P-C4'-P energy: 0.318
tors. eta vs tors. theta energy: -19.894
Dist. restrs. and SS energy: 5.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -240.293445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.473471 (E_RNA)
where:
Base-Base interactions energy: -170.304
where: short stacking energy: -71.672
Base-Backbone interact. energy: -1.911
local terms energy: -85.605051
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -22.099
flat angles C4'-P-C4' energy: -16.985
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -13.862
Dist. restrs. and SS energy: 16.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -441.295515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.295515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.359534 (E_RNA)
where:
Base-Base interactions energy: -317.962
where: short stacking energy: -121.014
Base-Backbone interact. energy: -1.099
local terms energy: -123.298052
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -26.565
Dist. restrs. and SS energy: 1.064 (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: 1
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -430.894426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.894426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.817909 (E_RNA)
where:
Base-Base interactions energy: -304.793
where: short stacking energy: -130.573
Base-Backbone interact. energy: -0.259
local terms energy: -128.765971
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -28.359
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: 3, replica: 2
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -411.913563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.913563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.608424 (E_RNA)
where:
Base-Base interactions energy: -294.670
where: short stacking energy: -126.646
Base-Backbone interact. energy: 0.208
local terms energy: -125.147355
where:
bonds (distance) C4'-P energy: -33.789
bonds (distance) P-C4' energy: -20.466
flat angles C4'-P-C4' energy: -22.448
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -26.629
Dist. restrs. and SS energy: 7.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -393.627647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.627647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.471954 (E_RNA)
where:
Base-Base interactions energy: -287.851
where: short stacking energy: -121.841
Base-Backbone interact. energy: -0.440
local terms energy: -111.559324
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -21.308
Dist. restrs. and SS energy: 5.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -365.801091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.801091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.427928 (E_RNA)
where:
Base-Base interactions energy: -253.616
where: short stacking energy: -102.769
Base-Backbone interact. energy: -0.366
local terms energy: -117.446414
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -19.481
Dist. restrs. and SS energy: 5.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -359.799733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.799733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.730461 (E_RNA)
where:
Base-Base interactions energy: -252.083
where: short stacking energy: -106.681
Base-Backbone interact. energy: -0.042
local terms energy: -114.605541
where:
bonds (distance) C4'-P energy: -20.628
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -17.644
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -331.140107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.140107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.645041 (E_RNA)
where:
Base-Base interactions energy: -238.920
where: short stacking energy: -100.621
Base-Backbone interact. energy: -0.591
local terms energy: -100.133489
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -21.944
flat angles P-C4'-P energy: -9.338
tors. eta vs tors. theta energy: -27.028
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: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -280.218715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.218715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.673651 (E_RNA)
where:
Base-Base interactions energy: -197.908
where: short stacking energy: -81.901
Base-Backbone interact. energy: -1.664
local terms energy: -99.853277
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -12.380
Dist. restrs. and SS energy: 15.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.751 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -439.806172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.806172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.844776 (E_RNA)
where:
Base-Base interactions energy: -298.776
where: short stacking energy: -120.333
Base-Backbone interact. energy: 0.283
local terms energy: -144.352302
where:
bonds (distance) C4'-P energy: -32.225
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -27.287
Dist. restrs. and SS energy: 3.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -430.332331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.332331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.215914 (E_RNA)
where:
Base-Base interactions energy: -311.786
where: short stacking energy: -119.723
Base-Backbone interact. energy: -0.634
local terms energy: -119.795723
where:
bonds (distance) C4'-P energy: -28.220
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -24.315
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -26.654
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -390.785068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.785068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.121087 (E_RNA)
where:
Base-Base interactions energy: -266.539
where: short stacking energy: -122.990
Base-Backbone interact. energy: -0.606
local terms energy: -130.989240
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -17.895
tors. eta vs tors. theta energy: -26.035
Dist. restrs. and SS energy: 7.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -422.167007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.167007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.978466 (E_RNA)
where:
Base-Base interactions energy: -297.519
where: short stacking energy: -121.616
Base-Backbone interact. energy: -1.108
local terms energy: -128.352068
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -24.191
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -25.916
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: 5, replica: 6
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -368.091406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.091406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.148501 (E_RNA)
where:
Base-Base interactions energy: -264.605
where: short stacking energy: -109.612
Base-Backbone interact. energy: 1.016
local terms energy: -113.559122
where:
bonds (distance) C4'-P energy: -26.393
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -26.260
flat angles P-C4'-P energy: -3.339
tors. eta vs tors. theta energy: -30.146
Dist. restrs. and SS energy: 9.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -345.296494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.296494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.492191 (E_RNA)
where:
Base-Base interactions energy: -257.480
where: short stacking energy: -96.217
Base-Backbone interact. energy: 1.229
local terms energy: -95.241340
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -19.939
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -15.602
Dist. restrs. and SS energy: 6.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -322.232107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.232107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.519933 (E_RNA)
where:
Base-Base interactions energy: -224.201
where: short stacking energy: -88.018
Base-Backbone interact. energy: 0.650
local terms energy: -103.969311
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -23.209
flat angles C4'-P-C4' energy: -27.456
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -20.033
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -278.636935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.636935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.898465 (E_RNA)
where:
Base-Base interactions energy: -210.238
where: short stacking energy: -78.294
Base-Backbone interact. energy: -0.650
local terms energy: -87.644725
where:
bonds (distance) C4'-P energy: -22.016
bonds (distance) P-C4' energy: -18.844
flat angles C4'-P-C4' energy: -20.942
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -13.968
Dist. restrs. and SS energy: 17.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -456.245001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.245001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.335007 (E_RNA)
where:
Base-Base interactions energy: -327.168
where: short stacking energy: -139.160
Base-Backbone interact. energy: -0.661
local terms energy: -128.506888
where:
bonds (distance) C4'-P energy: -29.915
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -20.919
tors. eta vs tors. theta energy: -29.168
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -417.496581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.496581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.625169 (E_RNA)
where:
Base-Base interactions energy: -291.765
where: short stacking energy: -129.241
Base-Backbone interact. energy: -0.396
local terms energy: -127.930082
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -17.545
tors. eta vs tors. theta energy: -29.578
Dist. restrs. and SS energy: 2.129 (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: 4
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -400.390968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.390968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.383335 (E_RNA)
where:
Base-Base interactions energy: -276.967
where: short stacking energy: -106.461
Base-Backbone interact. energy: -0.822
local terms energy: -124.594904
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -23.564
flat angles P-C4'-P energy: -18.707
tors. eta vs tors. theta energy: -24.657
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -411.398017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.398017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.354494 (E_RNA)
where:
Base-Base interactions energy: -291.952
where: short stacking energy: -126.212
Base-Backbone interact. energy: -0.759
local terms energy: -123.642577
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -31.557
Dist. restrs. and SS energy: 4.956 (S_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: -404.442305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.442305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.295809 (E_RNA)
where:
Base-Base interactions energy: -283.962
where: short stacking energy: -118.443
Base-Backbone interact. energy: -0.844
local terms energy: -126.489976
where:
bonds (distance) C4'-P energy: -29.886
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -22.555
flat angles P-C4'-P energy: -16.757
tors. eta vs tors. theta energy: -27.153
Dist. restrs. and SS energy: 6.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -360.414140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.414140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.456041 (E_RNA)
where:
Base-Base interactions energy: -252.158
where: short stacking energy: -93.002
Base-Backbone interact. energy: -2.203
local terms energy: -110.094233
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -20.589
Dist. restrs. and SS energy: 4.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -299.587151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.046823 (E_RNA)
where:
Base-Base interactions energy: -204.388
where: short stacking energy: -78.123
Base-Backbone interact. energy: -0.371
local terms energy: -99.287993
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -23.428
flat angles C4'-P-C4' energy: -22.392
flat angles P-C4'-P energy: -15.408
tors. eta vs tors. theta energy: -12.230
Dist. restrs. and SS energy: 4.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -312.036884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.036884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.453724 (E_RNA)
where:
Base-Base interactions energy: -243.881
where: short stacking energy: -88.396
Base-Backbone interact. energy: -1.566
local terms energy: -72.568729
where:
bonds (distance) C4'-P energy: -12.671
bonds (distance) P-C4' energy: -12.703
flat angles C4'-P-C4' energy: -20.727
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -13.577
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -473.714687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.714687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.042391 (E_RNA)
where:
Base-Base interactions energy: -327.148
where: short stacking energy: -138.797
Base-Backbone interact. energy: -0.162
local terms energy: -146.731655
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -32.285
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: 3
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -418.046824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.046824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.620073 (E_RNA)
where:
Base-Base interactions energy: -290.617
where: short stacking energy: -126.930
Base-Backbone interact. energy: -0.282
local terms energy: -130.812557
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -25.386
tors. eta vs tors. theta energy: -26.846
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -413.973459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.973459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.310958 (E_RNA)
where:
Base-Base interactions energy: -286.018
where: short stacking energy: -118.491
Base-Backbone interact. energy: 2.450
local terms energy: -134.742786
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -34.304
flat angles C4'-P-C4' energy: -23.587
flat angles P-C4'-P energy: -18.711
tors. eta vs tors. theta energy: -33.806
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -395.810660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.456199 (E_RNA)
where:
Base-Base interactions energy: -278.233
where: short stacking energy: -108.144
Base-Backbone interact. energy: 1.014
local terms energy: -120.236505
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -22.009
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: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -393.929166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.929166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.663125 (E_RNA)
where:
Base-Base interactions energy: -282.122
where: short stacking energy: -124.169
Base-Backbone interact. energy: -1.600
local terms energy: -119.941048
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -27.797
Dist. restrs. and SS energy: 9.734 (S_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: -366.953993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.953993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.494548 (E_RNA)
where:
Base-Base interactions energy: -270.758
where: short stacking energy: -102.128
Base-Backbone interact. energy: 1.021
local terms energy: -99.757524
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -20.285
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -18.481
tors. eta vs tors. theta energy: -18.682
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: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -303.934484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.934484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.127372 (E_RNA)
where:
Base-Base interactions energy: -205.373
where: short stacking energy: -86.983
Base-Backbone interact. energy: -0.608
local terms energy: -105.145851
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -23.464
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -15.201
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: 8, replica: 7
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -314.401102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.401102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.721796 (E_RNA)
where:
Base-Base interactions energy: -229.759
where: short stacking energy: -84.850
Base-Backbone interact. energy: 2.038
local terms energy: -94.000173
where:
bonds (distance) C4'-P energy: -22.321
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -20.067
flat angles P-C4'-P energy: -16.915
tors. eta vs tors. theta energy: -14.086
Dist. restrs. and SS energy: 7.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -468.380544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.380544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.737641 (E_RNA)
where:
Base-Base interactions energy: -323.433
where: short stacking energy: -135.613
Base-Backbone interact. energy: 0.297
local terms energy: -145.601659
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -32.427
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -30.244
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: 6
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -435.282023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.282023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.214617 (E_RNA)
where:
Base-Base interactions energy: -294.765
where: short stacking energy: -127.826
Base-Backbone interact. energy: -0.892
local terms energy: -142.558180
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -25.780
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -34.488
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: 3
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -413.189569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.189569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.564157 (E_RNA)
where:
Base-Base interactions energy: -284.795
where: short stacking energy: -122.878
Base-Backbone interact. energy: -0.750
local terms energy: -131.018889
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -26.613
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -33.676
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: 4, replica: 4
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -382.871456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.871456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.656191 (E_RNA)
where:
Base-Base interactions energy: -281.960
where: short stacking energy: -105.717
Base-Backbone interact. energy: 4.373
local terms energy: -107.068538
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -25.487
flat angles C4'-P-C4' energy: -24.360
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -18.309
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: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -424.824729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.824729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.332538 (E_RNA)
where:
Base-Base interactions energy: -303.483
where: short stacking energy: -125.744
Base-Backbone interact. energy: 0.393
local terms energy: -130.243084
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -30.796
Dist. restrs. and SS energy: 8.508 (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: 5
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -361.663624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.663624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.611510 (E_RNA)
where:
Base-Base interactions energy: -262.185
where: short stacking energy: -91.960
Base-Backbone interact. energy: -0.199
local terms energy: -102.227630
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -22.285
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -8.194
tors. eta vs tors. theta energy: -22.206
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: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -297.939101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.939101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.978675 (E_RNA)
where:
Base-Base interactions energy: -216.240
where: short stacking energy: -84.646
Base-Backbone interact. energy: -0.887
local terms energy: -88.852533
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -3.130
tors. eta vs tors. theta energy: -18.696
Dist. restrs. and SS energy: 8.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -275.020132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.020132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.585055 (E_RNA)
where:
Base-Base interactions energy: -215.190
where: short stacking energy: -73.453
Base-Backbone interact. energy: -1.964
local terms energy: -72.430454
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -9.781
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -12.481
Dist. restrs. and SS energy: 14.565 (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: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -461.682632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.682632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.223298 (E_RNA)
where:
Base-Base interactions energy: -319.832
where: short stacking energy: -135.354
Base-Backbone interact. energy: -0.392
local terms energy: -141.999547
where:
bonds (distance) C4'-P energy: -32.097
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -18.911
tors. eta vs tors. theta energy: -31.468
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -438.691992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.467418 (E_RNA)
where:
Base-Base interactions energy: -311.075
where: short stacking energy: -140.206
Base-Backbone interact. energy: -0.282
local terms energy: -133.110538
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -22.953
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -33.374
Dist. restrs. and SS energy: 5.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -403.853413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.444563 (E_RNA)
where:
Base-Base interactions energy: -271.646
where: short stacking energy: -127.513
Base-Backbone interact. energy: -2.342
local terms energy: -133.455965
where:
bonds (distance) C4'-P energy: -19.783
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -34.927
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -384.915584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.915584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.570879 (E_RNA)
where:
Base-Base interactions energy: -262.845
where: short stacking energy: -98.928
Base-Backbone interact. energy: 4.408
local terms energy: -128.134618
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -34.385
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -23.035
Dist. restrs. and SS energy: 1.655 (S_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: 86
Temperature: 1.157143
Total energy: -415.998996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.998996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.522079 (E_RNA)
where:
Base-Base interactions energy: -306.731
where: short stacking energy: -125.914
Base-Backbone interact. energy: -1.320
local terms energy: -117.471079
where:
bonds (distance) C4'-P energy: -21.527
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -30.518
Dist. restrs. and SS energy: 9.523 (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: 5
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -351.325512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.325512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.919549 (E_RNA)
where:
Base-Base interactions energy: -234.943
where: short stacking energy: -90.465
Base-Backbone interact. energy: -1.518
local terms energy: -117.457827
where:
bonds (distance) C4'-P energy: -30.367
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -15.700
Dist. restrs. and SS energy: 2.594 (S_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: 86
Temperature: 1.285714
Total energy: -333.107818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.107818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.851249 (E_RNA)
where:
Base-Base interactions energy: -243.807
where: short stacking energy: -88.704
Base-Backbone interact. energy: -1.444
local terms energy: -99.600807
where:
bonds (distance) C4'-P energy: -23.571
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -24.073
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -8.353
Dist. restrs. and SS energy: 11.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -313.668733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.668733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.343600 (E_RNA)
where:
Base-Base interactions energy: -223.079
where: short stacking energy: -92.982
Base-Backbone interact. energy: -0.873
local terms energy: -93.392097
where:
bonds (distance) C4'-P energy: -20.281
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -15.674
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -18.660
Dist. restrs. and SS energy: 3.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -458.708248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.708248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.830643 (E_RNA)
where:
Base-Base interactions energy: -324.226
where: short stacking energy: -141.473
Base-Backbone interact. energy: -0.081
local terms energy: -134.523748
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -29.948
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -415.028091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.028091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.398671 (E_RNA)
where:
Base-Base interactions energy: -279.180
where: short stacking energy: -114.278
Base-Backbone interact. energy: -0.659
local terms energy: -138.559145
where:
bonds (distance) C4'-P energy: -28.103
bonds (distance) P-C4' energy: -33.326
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -29.431
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -414.527547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.527547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.528264 (E_RNA)
where:
Base-Base interactions energy: -296.467
where: short stacking energy: -128.808
Base-Backbone interact. energy: -1.029
local terms energy: -125.032921
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -28.002
flat angles P-C4'-P energy: -15.567
tors. eta vs tors. theta energy: -29.216
Dist. restrs. and SS energy: 8.001 (S_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: 87
Temperature: 1.092857
Total energy: -416.152704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.152704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.003975 (E_RNA)
where:
Base-Base interactions energy: -301.366
where: short stacking energy: -120.151
Base-Backbone interact. energy: -1.348
local terms energy: -123.290434
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -25.143
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -27.178
Dist. restrs. and SS energy: 9.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -392.006503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.006503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.732061 (E_RNA)
where:
Base-Base interactions energy: -285.971
where: short stacking energy: -105.035
Base-Backbone interact. energy: -2.847
local terms energy: -108.914374
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -21.812
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -22.195
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: 6, replica: 7
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -338.591257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.591257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.561185 (E_RNA)
where:
Base-Base interactions energy: -243.767
where: short stacking energy: -88.843
Base-Backbone interact. energy: -1.555
local terms energy: -100.238879
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -25.331
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -16.475
Dist. restrs. and SS energy: 6.970 (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: 5
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -347.856738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.856738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.382981 (E_RNA)
where:
Base-Base interactions energy: -256.427
where: short stacking energy: -99.956
Base-Backbone interact. energy: 0.967
local terms energy: -99.922732
where:
bonds (distance) C4'-P energy: -17.375
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -24.463
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: -20.222
Dist. restrs. and SS energy: 7.526 (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: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -300.947364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.157182 (E_RNA)
where:
Base-Base interactions energy: -205.217
where: short stacking energy: -78.199
Base-Backbone interact. energy: -1.371
local terms energy: -99.569425
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -22.032
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -12.818
Dist. restrs. and SS energy: 5.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -474.687425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.687425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.775840 (E_RNA)
where:
Base-Base interactions energy: -328.048
where: short stacking energy: -135.880
Base-Backbone interact. energy: 0.328
local terms energy: -147.056176
where:
bonds (distance) C4'-P energy: -27.450
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -31.315
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -414.284252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.284252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.871401 (E_RNA)
where:
Base-Base interactions energy: -273.662
where: short stacking energy: -124.608
Base-Backbone interact. energy: -0.227
local terms energy: -142.982331
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -30.722
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -29.842
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -421.160531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.729481 (E_RNA)
where:
Base-Base interactions energy: -288.414
where: short stacking energy: -133.646
Base-Backbone interact. energy: 0.364
local terms energy: -140.679992
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -27.700
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -32.829
Dist. restrs. and SS energy: 7.569 (S_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: 88
Temperature: 1.092857
Total energy: -417.531517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.531517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.636292 (E_RNA)
where:
Base-Base interactions energy: -302.813
where: short stacking energy: -127.589
Base-Backbone interact. energy: 1.691
local terms energy: -121.515160
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -21.167
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -27.088
Dist. restrs. and SS energy: 5.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -341.872845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.872845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.759208 (E_RNA)
where:
Base-Base interactions energy: -243.646
where: short stacking energy: -97.019
Base-Backbone interact. energy: -1.145
local terms energy: -108.967704
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -27.594
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -18.775
Dist. restrs. and SS energy: 11.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -372.715837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.715837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.013205 (E_RNA)
where:
Base-Base interactions energy: -268.632
where: short stacking energy: -102.661
Base-Backbone interact. energy: 1.057
local terms energy: -109.437767
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -18.681
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -26.307
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -357.897145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.897145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.483873 (E_RNA)
where:
Base-Base interactions energy: -250.827
where: short stacking energy: -93.189
Base-Backbone interact. energy: -3.224
local terms energy: -113.432703
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -23.412
flat angles C4'-P-C4' energy: -24.605
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -22.820
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: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -302.441475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.441475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.562050 (E_RNA)
where:
Base-Base interactions energy: -211.417
where: short stacking energy: -91.456
Base-Backbone interact. energy: 0.100
local terms energy: -101.245678
where:
bonds (distance) C4'-P energy: -17.880
bonds (distance) P-C4' energy: -22.909
flat angles C4'-P-C4' energy: -25.112
flat angles P-C4'-P energy: -18.013
tors. eta vs tors. theta energy: -17.332
Dist. restrs. and SS energy: 10.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -472.020253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.020253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.194844 (E_RNA)
where:
Base-Base interactions energy: -332.401
where: short stacking energy: -139.505
Base-Backbone interact. energy: -1.114
local terms energy: -138.679559
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -33.022
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -446.325075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.325075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.468774 (E_RNA)
where:
Base-Base interactions energy: -312.216
where: short stacking energy: -122.501
Base-Backbone interact. energy: -0.951
local terms energy: -137.585937
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -30.611
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -402.345507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.345507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.300789 (E_RNA)
where:
Base-Base interactions energy: -286.763
where: short stacking energy: -121.211
Base-Backbone interact. energy: -0.801
local terms energy: -119.832866
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -29.497
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -426.166236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.166236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.810249 (E_RNA)
where:
Base-Base interactions energy: -310.435
where: short stacking energy: -127.811
Base-Backbone interact. energy: -0.292
local terms energy: -122.083096
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -27.923
flat angles C4'-P-C4' energy: -23.897
flat angles P-C4'-P energy: -15.425
tors. eta vs tors. theta energy: -33.539
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: 5, replica: 7
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -346.280778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.280778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.222427 (E_RNA)
where:
Base-Base interactions energy: -269.587
where: short stacking energy: -103.710
Base-Backbone interact. energy: 6.914
local terms energy: -96.549686
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -20.633
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -18.940
Dist. restrs. and SS energy: 12.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -340.180959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.180959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.152671 (E_RNA)
where:
Base-Base interactions energy: -235.182
where: short stacking energy: -93.868
Base-Backbone interact. energy: -1.200
local terms energy: -112.771422
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -25.872
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -17.156
Dist. restrs. and SS energy: 8.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -357.025878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.025878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.700731 (E_RNA)
where:
Base-Base interactions energy: -265.974
where: short stacking energy: -111.233
Base-Backbone interact. energy: -0.307
local terms energy: -95.420166
where:
bonds (distance) C4'-P energy: -18.256
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -21.038
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: -26.138
Dist. restrs. and SS energy: 4.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -286.269273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.269273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.307320 (E_RNA)
where:
Base-Base interactions energy: -205.779
where: short stacking energy: -70.579
Base-Backbone interact. energy: -0.766
local terms energy: -85.761984
where:
bonds (distance) C4'-P energy: -18.374
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -20.664
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -9.344
Dist. restrs. and SS energy: 6.038 (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: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -468.825947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.825947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.010935 (E_RNA)
where:
Base-Base interactions energy: -333.870
where: short stacking energy: -138.922
Base-Backbone interact. energy: -0.845
local terms energy: -134.296114
where:
bonds (distance) C4'-P energy: -28.821
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -11.462
tors. eta vs tors. theta energy: -35.058
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -443.288149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.288149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.514957 (E_RNA)
where:
Base-Base interactions energy: -317.384
where: short stacking energy: -132.133
Base-Backbone interact. energy: -1.348
local terms energy: -128.782725
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -24.238
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -31.872
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -432.682796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.682796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.029151 (E_RNA)
where:
Base-Base interactions energy: -311.146
where: short stacking energy: -134.171
Base-Backbone interact. energy: -0.157
local terms energy: -127.726026
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -25.957
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -28.270
Dist. restrs. and SS energy: 6.346 (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: 90
Temperature: 1.092857
Total energy: -388.843639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.306234 (E_RNA)
where:
Base-Base interactions energy: -268.313
where: short stacking energy: -120.053
Base-Backbone interact. energy: -0.303
local terms energy: -125.229683
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -24.991
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -33.281
Dist. restrs. and SS energy: 4.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -340.881978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.881978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.791514 (E_RNA)
where:
Base-Base interactions energy: -236.167
where: short stacking energy: -86.788
Base-Backbone interact. energy: -1.298
local terms energy: -113.326276
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -23.871
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -18.805
Dist. restrs. and SS energy: 9.910 (S_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: 90
Temperature: 1.221429
Total energy: -332.296915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.296915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.510990 (E_RNA)
where:
Base-Base interactions energy: -246.304
where: short stacking energy: -87.460
Base-Backbone interact. energy: -1.118
local terms energy: -91.089047
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -22.473
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -13.860
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -308.295906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.295906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.925082 (E_RNA)
where:
Base-Base interactions energy: -226.700
where: short stacking energy: -88.653
Base-Backbone interact. energy: 0.843
local terms energy: -88.068180
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -12.727
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -13.000
Dist. restrs. and SS energy: 5.629 (S_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: -352.174046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.174046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.314812 (E_RNA)
where:
Base-Base interactions energy: -250.306
where: short stacking energy: -101.588
Base-Backbone interact. energy: -0.616
local terms energy: -103.393358
where:
bonds (distance) C4'-P energy: -22.184
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -20.657
flat angles P-C4'-P energy: -17.550
tors. eta vs tors. theta energy: -17.578
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: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -452.900032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.325187 (E_RNA)
where:
Base-Base interactions energy: -320.562
where: short stacking energy: -133.398
Base-Backbone interact. energy: -0.198
local terms energy: -132.564942
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -23.835
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -27.905
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -455.125022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.125022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.258888 (E_RNA)
where:
Base-Base interactions energy: -326.539
where: short stacking energy: -134.090
Base-Backbone interact. energy: -1.774
local terms energy: -130.945691
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 4.134 (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: 2
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -416.703487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.703487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.154739 (E_RNA)
where:
Base-Base interactions energy: -301.163
where: short stacking energy: -126.582
Base-Backbone interact. energy: -1.251
local terms energy: -122.740447
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -28.634
Dist. restrs. and SS energy: 8.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -370.048742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.048742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.543352 (E_RNA)
where:
Base-Base interactions energy: -264.954
where: short stacking energy: -108.109
Base-Backbone interact. energy: -1.108
local terms energy: -110.480792
where:
bonds (distance) C4'-P energy: -18.359
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -24.222
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -23.913
Dist. restrs. and SS energy: 6.495 (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: 5
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -331.974732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.974732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.469377 (E_RNA)
where:
Base-Base interactions energy: -234.523
where: short stacking energy: -96.095
Base-Backbone interact. energy: 2.463
local terms energy: -107.410221
where:
bonds (distance) C4'-P energy: -19.464
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -23.938
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -14.660
Dist. restrs. and SS energy: 7.495 (S_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: 91
Temperature: 1.221429
Total energy: -336.016461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.016461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.240972 (E_RNA)
where:
Base-Base interactions energy: -239.176
where: short stacking energy: -87.044
Base-Backbone interact. energy: -1.804
local terms energy: -109.260738
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -23.970
flat angles P-C4'-P energy: -19.983
tors. eta vs tors. theta energy: -14.365
Dist. restrs. and SS energy: 14.225 (S_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: 91
Temperature: 1.285714
Total energy: -320.573907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.910993 (E_RNA)
where:
Base-Base interactions energy: -229.560
where: short stacking energy: -95.737
Base-Backbone interact. energy: -1.929
local terms energy: -96.421524
where:
bonds (distance) C4'-P energy: -17.636
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -13.095
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: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -329.971551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.971551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.852897 (E_RNA)
where:
Base-Base interactions energy: -239.185
where: short stacking energy: -88.189
Base-Backbone interact. energy: -0.875
local terms energy: -91.792923
where:
bonds (distance) C4'-P energy: -22.278
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -14.480
Dist. restrs. and SS energy: 1.881 (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: 6
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -454.293531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.293531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.120901 (E_RNA)
where:
Base-Base interactions energy: -328.855
where: short stacking energy: -136.151
Base-Backbone interact. energy: -0.513
local terms energy: -129.753264
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -12.566
tors. eta vs tors. theta energy: -29.804
Dist. restrs. and SS energy: 4.827 (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: 1
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -459.196545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.196545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.371318 (E_RNA)
where:
Base-Base interactions energy: -328.246
where: short stacking energy: -137.143
Base-Backbone interact. energy: -0.134
local terms energy: -130.991236
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -32.119
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -416.906281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.906281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.624636 (E_RNA)
where:
Base-Base interactions energy: -286.461
where: short stacking energy: -115.319
Base-Backbone interact. energy: 0.065
local terms energy: -137.229071
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -35.992
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -28.167
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -390.607579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.607579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.157932 (E_RNA)
where:
Base-Base interactions energy: -267.009
where: short stacking energy: -112.205
Base-Backbone interact. energy: 1.356
local terms energy: -131.764557
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -26.952
Dist. restrs. and SS energy: 6.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -352.851437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.851437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.344274 (E_RNA)
where:
Base-Base interactions energy: -263.949
where: short stacking energy: -96.210
Base-Backbone interact. energy: -1.592
local terms energy: -100.802916
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -24.468
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -7.980
Dist. restrs. and SS energy: 13.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -317.001022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.001022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.014510 (E_RNA)
where:
Base-Base interactions energy: -234.840
where: short stacking energy: -97.340
Base-Backbone interact. energy: -0.178
local terms energy: -89.996302
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -18.788
flat angles P-C4'-P energy: -12.085
tors. eta vs tors. theta energy: -13.871
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. 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: -314.250379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.250379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.024217 (E_RNA)
where:
Base-Base interactions energy: -218.998
where: short stacking energy: -80.280
Base-Backbone interact. energy: -0.802
local terms energy: -97.223896
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -9.232
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: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -313.561654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.561654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.007913 (E_RNA)
where:
Base-Base interactions energy: -213.837
where: short stacking energy: -85.801
Base-Backbone interact. energy: -0.530
local terms energy: -108.641407
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -18.750
Dist. restrs. and SS energy: 9.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -462.803665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.803665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.887748 (E_RNA)
where:
Base-Base interactions energy: -332.850
where: short stacking energy: -135.182
Base-Backbone interact. energy: -0.351
local terms energy: -132.686188
where:
bonds (distance) C4'-P energy: -29.690
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -33.893
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -467.641234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.641234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.704996 (E_RNA)
where:
Base-Base interactions energy: -324.817
where: short stacking energy: -136.522
Base-Backbone interact. energy: 1.515
local terms energy: -144.403201
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -30.196
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -33.347
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -421.015179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.015179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.597770 (E_RNA)
where:
Base-Base interactions energy: -309.753
where: short stacking energy: -121.903
Base-Backbone interact. energy: -0.256
local terms energy: -117.588896
where:
bonds (distance) C4'-P energy: -21.011
bonds (distance) P-C4' energy: -23.131
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -27.624
Dist. restrs. and SS energy: 6.583 (S_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: 93
Temperature: 1.092857
Total energy: -382.085697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.085697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.127321 (E_RNA)
where:
Base-Base interactions energy: -265.266
where: short stacking energy: -98.524
Base-Backbone interact. energy: -0.911
local terms energy: -119.950409
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -32.680
flat angles C4'-P-C4' energy: -24.274
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -17.535
Dist. restrs. and SS energy: 4.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -392.275687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.275687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.886736 (E_RNA)
where:
Base-Base interactions energy: -279.963
where: short stacking energy: -125.444
Base-Backbone interact. energy: -0.815
local terms energy: -117.108348
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -32.127
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -365.525937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.525937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.599728 (E_RNA)
where:
Base-Base interactions energy: -267.074
where: short stacking energy: -104.026
Base-Backbone interact. energy: 0.050
local terms energy: -100.574968
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -22.683
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -15.875
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -305.307626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.307626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.721847 (E_RNA)
where:
Base-Base interactions energy: -218.876
where: short stacking energy: -79.933
Base-Backbone interact. energy: -1.133
local terms energy: -97.713494
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -17.104
Dist. restrs. and SS energy: 12.414 (S_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: 93
Temperature: 1.350000
Total energy: -319.081399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.401628 (E_RNA)
where:
Base-Base interactions energy: -235.316
where: short stacking energy: -96.978
Base-Backbone interact. energy: -0.137
local terms energy: -87.948641
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -25.286
flat angles P-C4'-P energy: -15.736
tors. eta vs tors. theta energy: -14.880
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -459.350529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.350529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.098562 (E_RNA)
where:
Base-Base interactions energy: -323.770
where: short stacking energy: -136.282
Base-Backbone interact. energy: -0.874
local terms energy: -137.454846
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -14.907
tors. eta vs tors. theta energy: -32.724
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -457.015463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.015463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.193365 (E_RNA)
where:
Base-Base interactions energy: -312.524
where: short stacking energy: -130.756
Base-Backbone interact. energy: -0.029
local terms energy: -144.640647
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -427.065948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.065948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.587436 (E_RNA)
where:
Base-Base interactions energy: -297.712
where: short stacking energy: -122.905
Base-Backbone interact. energy: -1.053
local terms energy: -135.822621
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -31.826
Dist. restrs. and SS energy: 7.521 (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: 7
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -383.169981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.169981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.297702 (E_RNA)
where:
Base-Base interactions energy: -283.562
where: short stacking energy: -102.675
Base-Backbone interact. energy: 1.121
local terms energy: -110.856527
where:
bonds (distance) C4'-P energy: -30.444
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -25.820
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -14.545
Dist. restrs. and SS energy: 10.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -372.052953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.052953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.989703 (E_RNA)
where:
Base-Base interactions energy: -261.414
where: short stacking energy: -105.471
Base-Backbone interact. energy: -1.208
local terms energy: -112.338216
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -23.921
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -383.039183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.039183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.135864 (E_RNA)
where:
Base-Base interactions energy: -263.887
where: short stacking energy: -109.135
Base-Backbone interact. energy: -0.182
local terms energy: -124.066136
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -30.300
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -345.489820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.489820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.808773 (E_RNA)
where:
Base-Base interactions energy: -241.500
where: short stacking energy: -90.148
Base-Backbone interact. energy: -1.149
local terms energy: -109.159828
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -18.193
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -17.771
Dist. restrs. and SS energy: 6.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -273.944600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.944600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.128722 (E_RNA)
where:
Base-Base interactions energy: -192.946
where: short stacking energy: -70.103
Base-Backbone interact. energy: -0.598
local terms energy: -92.585434
where:
bonds (distance) C4'-P energy: -18.433
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -21.693
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -7.171
Dist. restrs. and SS energy: 12.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -470.355330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.355330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.537812 (E_RNA)
where:
Base-Base interactions energy: -339.173
where: short stacking energy: -141.820
Base-Backbone interact. energy: -0.732
local terms energy: -133.632628
where:
bonds (distance) C4'-P energy: -24.846
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -34.877
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -460.697848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.697848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.853254 (E_RNA)
where:
Base-Base interactions energy: -316.819
where: short stacking energy: -135.128
Base-Backbone interact. energy: -0.329
local terms energy: -143.705073
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -36.807
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -419.734514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.734514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.639621 (E_RNA)
where:
Base-Base interactions energy: -301.536
where: short stacking energy: -123.041
Base-Backbone interact. energy: -0.816
local terms energy: -126.287288
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -24.562
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -30.510
Dist. restrs. and SS energy: 8.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -399.905997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.905997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.046696 (E_RNA)
where:
Base-Base interactions energy: -287.822
where: short stacking energy: -116.448
Base-Backbone interact. energy: -0.767
local terms energy: -114.457690
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -23.230
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -28.584
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -387.008183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.008183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.694928 (E_RNA)
where:
Base-Base interactions energy: -283.219
where: short stacking energy: -109.863
Base-Backbone interact. energy: -0.651
local terms energy: -108.925891
where:
bonds (distance) C4'-P energy: -15.801
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -18.784
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -365.928716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.928716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.277018 (E_RNA)
where:
Base-Base interactions energy: -266.314
where: short stacking energy: -108.936
Base-Backbone interact. energy: -0.257
local terms energy: -104.705910
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -18.908
Dist. restrs. and SS energy: 5.348 (S_DIST_RNA)
chem. 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: -343.104037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.104037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.341018 (E_RNA)
where:
Base-Base interactions energy: -243.546
where: short stacking energy: -92.087
Base-Backbone interact. energy: -1.749
local terms energy: -100.045424
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -19.256
flat angles P-C4'-P energy: -11.951
tors. eta vs tors. theta energy: -17.619
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -303.735083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.735083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.907521 (E_RNA)
where:
Base-Base interactions energy: -226.991
where: short stacking energy: -85.372
Base-Backbone interact. energy: -0.496
local terms energy: -78.420359
where:
bonds (distance) C4'-P energy: -11.445
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -12.953
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: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -467.065333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.065333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.292208 (E_RNA)
where:
Base-Base interactions energy: -331.156
where: short stacking energy: -132.260
Base-Backbone interact. energy: -0.174
local terms energy: -135.961515
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -18.040
tors. eta vs tors. theta energy: -37.494
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -459.728323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.728323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.933780 (E_RNA)
where:
Base-Base interactions energy: -334.248
where: short stacking energy: -125.457
Base-Backbone interact. energy: -0.530
local terms energy: -127.155392
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -11.709
tors. eta vs tors. theta energy: -31.269
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -439.750153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.750153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.303274 (E_RNA)
where:
Base-Base interactions energy: -321.752
where: short stacking energy: -130.185
Base-Backbone interact. energy: -0.574
local terms energy: -125.977279
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -23.698
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -30.917
Dist. restrs. and SS energy: 8.553 (S_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: 96
Temperature: 1.092857
Total energy: -387.434491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.434491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.691658 (E_RNA)
where:
Base-Base interactions energy: -275.294
where: short stacking energy: -109.871
Base-Backbone interact. energy: -0.795
local terms energy: -115.602261
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -9.123
tors. eta vs tors. theta energy: -26.066
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -359.641965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.641965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.190506 (E_RNA)
where:
Base-Base interactions energy: -270.138
where: short stacking energy: -96.408
Base-Backbone interact. energy: -1.565
local terms energy: -95.195561
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -14.997
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -17.319
Dist. restrs. and SS energy: 6.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -353.420357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.420357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.610953 (E_RNA)
where:
Base-Base interactions energy: -259.363
where: short stacking energy: -108.539
Base-Backbone interact. energy: 1.687
local terms energy: -103.630854
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -22.314
flat angles C4'-P-C4' energy: -22.859
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -28.564
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -330.942299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.942299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.567226 (E_RNA)
where:
Base-Base interactions energy: -238.484
where: short stacking energy: -87.057
Base-Backbone interact. energy: -1.109
local terms energy: -93.973538
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -13.457
Dist. restrs. and SS energy: 2.625 (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: 96
Temperature: 1.350000
Total energy: -329.737550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.737550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.929135 (E_RNA)
where:
Base-Base interactions energy: -235.172
where: short stacking energy: -91.994
Base-Backbone interact. energy: -0.593
local terms energy: -97.163742
where:
bonds (distance) C4'-P energy: -19.627
bonds (distance) P-C4' energy: -17.425
flat angles C4'-P-C4' energy: -24.474
flat angles P-C4'-P energy: -18.433
tors. eta vs tors. theta energy: -17.205
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -477.618797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.618797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.820169 (E_RNA)
where:
Base-Base interactions energy: -330.570
where: short stacking energy: -140.692
Base-Backbone interact. energy: -0.068
local terms energy: -147.181575
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -38.523
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -446.246418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.246418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.951173 (E_RNA)
where:
Base-Base interactions energy: -324.186
where: short stacking energy: -128.677
Base-Backbone interact. energy: -0.336
local terms energy: -129.428936
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -21.991
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -18.397
tors. eta vs tors. theta energy: -30.779
Dist. restrs. and SS energy: 7.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -440.581976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.581976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.226542 (E_RNA)
where:
Base-Base interactions energy: -310.993
where: short stacking energy: -129.640
Base-Backbone interact. energy: -0.577
local terms energy: -137.655661
where:
bonds (distance) C4'-P energy: -29.379
bonds (distance) P-C4' energy: -27.797
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -29.522
Dist. restrs. and SS energy: 8.645 (S_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: 97
Temperature: 1.092857
Total energy: -395.688263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.688263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.975250 (E_RNA)
where:
Base-Base interactions energy: -280.488
where: short stacking energy: -112.135
Base-Backbone interact. energy: -1.077
local terms energy: -116.409734
where:
bonds (distance) C4'-P energy: -14.345
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -26.239
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -30.483
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -370.285530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.285530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.747992 (E_RNA)
where:
Base-Base interactions energy: -263.763
where: short stacking energy: -96.860
Base-Backbone interact. energy: -0.580
local terms energy: -112.717398
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -22.520
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -18.723
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -368.426580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.426580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.931297 (E_RNA)
where:
Base-Base interactions energy: -277.803
where: short stacking energy: -111.369
Base-Backbone interact. energy: -0.336
local terms energy: -97.480441
where:
bonds (distance) C4'-P energy: -17.758
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -19.823
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -27.951
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -329.939275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.939275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.963047 (E_RNA)
where:
Base-Base interactions energy: -235.726
where: short stacking energy: -86.321
Base-Backbone interact. energy: 0.682
local terms energy: -99.919121
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -21.148
flat angles C4'-P-C4' energy: -25.558
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -20.465
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -327.773057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.773057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.895445 (E_RNA)
where:
Base-Base interactions energy: -234.954
where: short stacking energy: -94.600
Base-Backbone interact. energy: -0.661
local terms energy: -95.280425
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -18.255
flat angles C4'-P-C4' energy: -19.770
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -15.647
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -496.028921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.028921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.183235 (E_RNA)
where:
Base-Base interactions energy: -340.303
where: short stacking energy: -150.802
Base-Backbone interact. energy: -0.647
local terms energy: -155.233522
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -43.947
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -444.314047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.314047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.948324 (E_RNA)
where:
Base-Base interactions energy: -313.824
where: short stacking energy: -130.973
Base-Backbone interact. energy: -0.170
local terms energy: -136.954848
where:
bonds (distance) C4'-P energy: -29.136
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -26.850
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -32.188
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: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -409.083545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.083545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.731148 (E_RNA)
where:
Base-Base interactions energy: -292.314
where: short stacking energy: -125.166
Base-Backbone interact. energy: -1.491
local terms energy: -118.925717
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -31.028
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -25.741
Dist. restrs. and SS energy: 3.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -416.803151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.803151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.785569 (E_RNA)
where:
Base-Base interactions energy: -299.130
where: short stacking energy: -119.840
Base-Backbone interact. energy: -1.277
local terms energy: -123.526396
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -28.225
Dist. restrs. and SS energy: 4.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -368.861590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.861590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.534632 (E_RNA)
where:
Base-Base interactions energy: -250.313
where: short stacking energy: -110.070
Base-Backbone interact. energy: -1.823
local terms energy: -125.816959
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -23.179
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -28.467
Dist. restrs. and SS energy: 8.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -361.199818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.199818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.467933 (E_RNA)
where:
Base-Base interactions energy: -278.465
where: short stacking energy: -97.318
Base-Backbone interact. energy: -0.867
local terms energy: -90.830393
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -21.674
flat angles P-C4'-P energy: -9.226
tors. eta vs tors. theta energy: -20.398
Dist. restrs. and SS energy: 8.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -355.570990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.504730 (E_RNA)
where:
Base-Base interactions energy: -248.092
where: short stacking energy: -87.424
Base-Backbone interact. energy: -1.062
local terms energy: -111.350430
where:
bonds (distance) C4'-P energy: -18.446
bonds (distance) P-C4' energy: -30.193
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -16.810
Dist. restrs. and SS energy: 4.934 (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: 5
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -309.625699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.625699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.456261 (E_RNA)
where:
Base-Base interactions energy: -230.548
where: short stacking energy: -81.314
Base-Backbone interact. energy: 1.861
local terms energy: -83.769538
where:
bonds (distance) C4'-P energy: -13.077
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -21.735
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -10.769
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -490.235969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.235969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.437987 (E_RNA)
where:
Base-Base interactions energy: -340.326
where: short stacking energy: -145.258
Base-Backbone interact. energy: -0.049
local terms energy: -150.062989
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -41.164
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -441.033851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.033851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.400945 (E_RNA)
where:
Base-Base interactions energy: -315.766
where: short stacking energy: -134.181
Base-Backbone interact. energy: -0.106
local terms energy: -130.528517
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -23.957
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -20.498
tors. eta vs tors. theta energy: -30.384
Dist. restrs. and SS energy: 5.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -400.996185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.996185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.159609 (E_RNA)
where:
Base-Base interactions energy: -294.886
where: short stacking energy: -114.251
Base-Backbone interact. energy: -0.902
local terms energy: -110.371831
where:
bonds (distance) C4'-P energy: -19.817
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -21.836
flat angles P-C4'-P energy: -18.735
tors. eta vs tors. theta energy: -25.847
Dist. restrs. and SS energy: 5.163 (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: 6
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -406.732138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.732138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.433802 (E_RNA)
where:
Base-Base interactions energy: -296.569
where: short stacking energy: -122.287
Base-Backbone interact. energy: -0.330
local terms energy: -114.535170
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -26.627
flat angles P-C4'-P energy: -15.959
tors. eta vs tors. theta energy: -25.613
Dist. restrs. and SS energy: 4.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -369.992451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.992451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.968124 (E_RNA)
where:
Base-Base interactions energy: -266.495
where: short stacking energy: -110.922
Base-Backbone interact. energy: -1.045
local terms energy: -111.226266
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -25.322
flat angles C4'-P-C4' energy: -24.552
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -25.461
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -352.781380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.781380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.247676 (E_RNA)
where:
Base-Base interactions energy: -244.071
where: short stacking energy: -99.673
Base-Backbone interact. energy: -0.489
local terms energy: -113.687616
where:
bonds (distance) C4'-P energy: -20.235
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -22.221
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -376.763753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.763753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.195875 (E_RNA)
where:
Base-Base interactions energy: -272.837
where: short stacking energy: -95.659
Base-Backbone interact. energy: -0.975
local terms energy: -110.577869
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -23.875
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -17.184
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -303.246126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.246126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.473591 (E_RNA)
where:
Base-Base interactions energy: -209.897
where: short stacking energy: -82.629
Base-Backbone interact. energy: -1.332
local terms energy: -97.243974
where:
bonds (distance) C4'-P energy: -20.149
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -19.864
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -15.256
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -480.305441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.305441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.764754 (E_RNA)
where:
Base-Base interactions energy: -349.060
where: short stacking energy: -151.981
Base-Backbone interact. energy: 2.577
local terms energy: -134.281900
where:
bonds (distance) C4'-P energy: -30.639
bonds (distance) P-C4' energy: -16.709
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -19.113
tors. eta vs tors. theta energy: -39.422
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -442.193936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.193936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.870151 (E_RNA)
where:
Base-Base interactions energy: -315.508
where: short stacking energy: -122.522
Base-Backbone interact. energy: 0.052
local terms energy: -132.414108
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -29.174
Dist. restrs. and SS energy: 5.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -408.981066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.981066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.929170 (E_RNA)
where:
Base-Base interactions energy: -299.211
where: short stacking energy: -118.366
Base-Backbone interact. energy: -0.284
local terms energy: -116.433834
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -24.483
Dist. restrs. and SS energy: 6.948 (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: 4
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -397.269923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.269923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.968462 (E_RNA)
where:
Base-Base interactions energy: -295.075
where: short stacking energy: -114.237
Base-Backbone interact. energy: -0.917
local terms energy: -106.975946
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -24.515
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -17.776
Dist. restrs. and SS energy: 5.699 (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: 100
Temperature: 1.157143
Total energy: -350.271184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.856809 (E_RNA)
where:
Base-Base interactions energy: -248.828
where: short stacking energy: -96.051
Base-Backbone interact. energy: 3.546
local terms energy: -111.574943
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -22.391
Dist. restrs. and SS energy: 6.586 (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: 3
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -366.071664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.071664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.886907 (E_RNA)
where:
Base-Base interactions energy: -252.792
where: short stacking energy: -103.754
Base-Backbone interact. energy: -1.276
local terms energy: -118.818471
where:
bonds (distance) C4'-P energy: -21.841
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -23.283
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -26.106
Dist. restrs. and SS energy: 6.815 (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: 7
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -342.816343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.816343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.331079 (E_RNA)
where:
Base-Base interactions energy: -244.880
where: short stacking energy: -80.994
Base-Backbone interact. energy: -1.354
local terms energy: -103.356164
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -20.576
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -21.667
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -304.344665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.344665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.641934 (E_RNA)
where:
Base-Base interactions energy: -187.918
where: short stacking energy: -74.006
Base-Backbone interact. energy: -1.040
local terms energy: -121.684005
where:
bonds (distance) C4'-P energy: -28.440
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -23.951
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -18.952
Dist. restrs. and SS energy: 6.297 (S_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: 101
Temperature: 0.900000
Total energy: -496.435946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.435946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.619074 (E_RNA)
where:
Base-Base interactions energy: -353.851
where: short stacking energy: -149.931
Base-Backbone interact. energy: -0.146
local terms energy: -142.621824
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -39.774
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -420.181277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.181277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.412794 (E_RNA)
where:
Base-Base interactions energy: -307.576
where: short stacking energy: -125.762
Base-Backbone interact. energy: -0.480
local terms energy: -119.356730
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -17.380
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 7.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -417.028967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.651381 (E_RNA)
where:
Base-Base interactions energy: -300.018
where: short stacking energy: -113.433
Base-Backbone interact. energy: 1.667
local terms energy: -123.300455
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -21.983
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -26.209
Dist. restrs. and SS energy: 4.622 (S_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: 101
Temperature: 1.092857
Total energy: -413.626250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.626250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.788624 (E_RNA)
where:
Base-Base interactions energy: -295.408
where: short stacking energy: -111.089
Base-Backbone interact. energy: -0.393
local terms energy: -119.987494
where:
bonds (distance) C4'-P energy: -21.890
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -31.540
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -348.941256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.941256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.710136 (E_RNA)
where:
Base-Base interactions energy: -252.676
where: short stacking energy: -101.272
Base-Backbone interact. energy: -1.741
local terms energy: -105.293527
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -17.867
Dist. restrs. and SS energy: 10.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -362.111026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.111026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.736095 (E_RNA)
where:
Base-Base interactions energy: -266.674
where: short stacking energy: -112.676
Base-Backbone interact. energy: -0.304
local terms energy: -102.067875
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -22.126
flat angles C4'-P-C4' energy: -24.077
flat angles P-C4'-P energy: -12.574
tors. eta vs tors. theta energy: -23.755
Dist. restrs. and SS energy: 6.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -343.082241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.082241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.469062 (E_RNA)
where:
Base-Base interactions energy: -252.026
where: short stacking energy: -93.339
Base-Backbone interact. energy: -0.028
local terms energy: -99.618021
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -15.719
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 8.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -329.268131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.268131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.652801 (E_RNA)
where:
Base-Base interactions energy: -240.614
where: short stacking energy: -92.035
Base-Backbone interact. energy: 0.033
local terms energy: -92.071965
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -21.100
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -17.095
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: 1, replica: 1
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -496.584851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.584851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.871513 (E_RNA)
where:
Base-Base interactions energy: -351.192
where: short stacking energy: -145.791
Base-Backbone interact. energy: -0.122
local terms energy: -145.558045
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -37.316
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -430.065076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.887048 (E_RNA)
where:
Base-Base interactions energy: -309.564
where: short stacking energy: -119.876
Base-Backbone interact. energy: 0.051
local terms energy: -123.374579
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -23.626
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -23.913
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -438.350669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.350669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.082145 (E_RNA)
where:
Base-Base interactions energy: -313.582
where: short stacking energy: -123.579
Base-Backbone interact. energy: 0.117
local terms energy: -131.617306
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -24.883
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -30.675
Dist. restrs. and SS energy: 6.731 (S_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: 102
Temperature: 1.092857
Total energy: -389.354317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.354317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.374909 (E_RNA)
where:
Base-Base interactions energy: -282.514
where: short stacking energy: -106.385
Base-Backbone interact. energy: -0.258
local terms energy: -108.602769
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -22.486
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -19.935
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -387.537497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.537497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.641701 (E_RNA)
where:
Base-Base interactions energy: -275.512
where: short stacking energy: -119.574
Base-Backbone interact. energy: -0.852
local terms energy: -118.277766
where:
bonds (distance) C4'-P energy: -20.260
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -24.383
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -32.241
Dist. restrs. and SS energy: 7.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -353.591663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.591663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.534228 (E_RNA)
where:
Base-Base interactions energy: -248.298
where: short stacking energy: -92.078
Base-Backbone interact. energy: 2.280
local terms energy: -113.516045
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -20.960
Dist. restrs. and SS energy: 5.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -369.466273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.466273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.854142 (E_RNA)
where:
Base-Base interactions energy: -265.644
where: short stacking energy: -103.987
Base-Backbone interact. energy: -0.720
local terms energy: -107.490051
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -22.311
Dist. restrs. and SS energy: 4.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -292.366817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.366817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.707703 (E_RNA)
where:
Base-Base interactions energy: -205.215
where: short stacking energy: -73.428
Base-Backbone interact. energy: -1.912
local terms energy: -91.580854
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -17.883
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -13.537
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -503.964191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.964191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.180586 (E_RNA)
where:
Base-Base interactions energy: -358.328
where: short stacking energy: -142.544
Base-Backbone interact. energy: -0.089
local terms energy: -145.763551
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -35.395
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -431.740624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.350394 (E_RNA)
where:
Base-Base interactions energy: -311.376
where: short stacking energy: -128.274
Base-Backbone interact. energy: -0.606
local terms energy: -124.411211
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -31.695
flat angles C4'-P-C4' energy: -22.041
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -26.195
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -430.061433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.061433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.673493 (E_RNA)
where:
Base-Base interactions energy: -305.813
where: short stacking energy: -126.439
Base-Backbone interact. energy: -0.121
local terms energy: -130.739520
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -23.656
flat angles C4'-P-C4' energy: -22.848
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -35.583
Dist. restrs. and SS energy: 6.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -406.299994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.299994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.772708 (E_RNA)
where:
Base-Base interactions energy: -301.501
where: short stacking energy: -123.669
Base-Backbone interact. energy: -0.718
local terms energy: -112.563556
where:
bonds (distance) C4'-P energy: -15.633
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -24.265
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -27.344
Dist. restrs. and SS energy: 6.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -356.319843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.319843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.132683 (E_RNA)
where:
Base-Base interactions energy: -251.875
where: short stacking energy: -97.677
Base-Backbone interact. energy: -0.038
local terms energy: -107.218918
where:
bonds (distance) C4'-P energy: -21.560
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -27.170
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -18.109
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -378.244639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.244639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.021484 (E_RNA)
where:
Base-Base interactions energy: -262.388
where: short stacking energy: -95.215
Base-Backbone interact. energy: 1.118
local terms energy: -124.387962
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -21.211
Dist. restrs. and SS energy: 6.777 (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: 8
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -341.253442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.106685 (E_RNA)
where:
Base-Base interactions energy: -230.124
where: short stacking energy: -82.543
Base-Backbone interact. energy: -0.750
local terms energy: -119.233169
where:
bonds (distance) C4'-P energy: -33.025
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -18.354
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: 8, replica: 5
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -294.272343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.272343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.514265 (E_RNA)
where:
Base-Base interactions energy: -214.201
where: short stacking energy: -85.413
Base-Backbone interact. energy: -0.743
local terms energy: -88.570583
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -14.481
tors. eta vs tors. theta energy: -13.365
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: 1, replica: 1
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -517.886484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.886484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.132167 (E_RNA)
where:
Base-Base interactions energy: -368.071
where: short stacking energy: -150.286
Base-Backbone interact. energy: -0.210
local terms energy: -149.852126
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -34.145
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -37.339
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -428.602247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.532134 (E_RNA)
where:
Base-Base interactions energy: -313.253
where: short stacking energy: -126.901
Base-Backbone interact. energy: -0.971
local terms energy: -116.308169
where:
bonds (distance) C4'-P energy: -17.779
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -25.650
Dist. restrs. and SS energy: 1.930 (S_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: 104
Temperature: 1.028571
Total energy: -435.854912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.854912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.338680 (E_RNA)
where:
Base-Base interactions energy: -306.562
where: short stacking energy: -127.640
Base-Backbone interact. energy: 0.888
local terms energy: -138.664798
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 8.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -399.828823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.828823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.008601 (E_RNA)
where:
Base-Base interactions energy: -271.593
where: short stacking energy: -107.187
Base-Backbone interact. energy: -1.831
local terms energy: -134.891918
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: -26.754
Dist. restrs. and SS energy: 7.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -361.641308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.641308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.762263 (E_RNA)
where:
Base-Base interactions energy: -251.337
where: short stacking energy: -93.149
Base-Backbone interact. energy: -1.305
local terms energy: -114.120446
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -17.861
Dist. restrs. and SS energy: 5.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -345.942897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.720452 (E_RNA)
where:
Base-Base interactions energy: -244.451
where: short stacking energy: -85.742
Base-Backbone interact. energy: -0.769
local terms energy: -103.500558
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -27.838
flat angles P-C4'-P energy: -11.972
tors. eta vs tors. theta energy: -16.341
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: 7, replica: 8
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -318.283762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.283762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.911730 (E_RNA)
where:
Base-Base interactions energy: -221.043
where: short stacking energy: -87.493
Base-Backbone interact. energy: 0.799
local terms energy: -104.667449
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -22.222
flat angles P-C4'-P energy: -17.134
tors. eta vs tors. theta energy: -20.629
Dist. restrs. and SS energy: 6.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -275.821483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.821483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.225226 (E_RNA)
where:
Base-Base interactions energy: -200.845
where: short stacking energy: -72.389
Base-Backbone interact. energy: 0.207
local terms energy: -82.587693
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -29.588
flat angles C4'-P-C4' energy: -23.947
flat angles P-C4'-P energy: -1.944
tors. eta vs tors. theta energy: -8.719
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: 1
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -502.993707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.993707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.410766 (E_RNA)
where:
Base-Base interactions energy: -354.925
where: short stacking energy: -140.684
Base-Backbone interact. energy: 0.860
local terms energy: -149.345359
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -23.852
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -40.055
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: 2, replica: 2
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -442.748110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.748110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.859158 (E_RNA)
where:
Base-Base interactions energy: -313.737
where: short stacking energy: -130.470
Base-Backbone interact. energy: -0.377
local terms energy: -137.745684
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -31.554
flat angles C4'-P-C4' energy: -25.979
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -34.826
Dist. restrs. and SS energy: 9.111 (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: 6
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -423.923530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.389931 (E_RNA)
where:
Base-Base interactions energy: -291.219
where: short stacking energy: -113.797
Base-Backbone interact. energy: -0.316
local terms energy: -132.855398
where:
bonds (distance) C4'-P energy: -31.472
bonds (distance) P-C4' energy: -29.725
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -27.061
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -400.637531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.637531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.677931 (E_RNA)
where:
Base-Base interactions energy: -291.477
where: short stacking energy: -116.799
Base-Backbone interact. energy: -1.262
local terms energy: -114.278376
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -18.841
flat angles C4'-P-C4' energy: -25.750
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -28.527
Dist. restrs. and SS energy: 6.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -386.859952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.203598 (E_RNA)
where:
Base-Base interactions energy: -278.826
where: short stacking energy: -103.678
Base-Backbone interact. energy: -1.280
local terms energy: -114.097491
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -21.389
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -23.872
Dist. restrs. and SS energy: 7.344 (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: 4
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -345.948258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.948258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.117128 (E_RNA)
where:
Base-Base interactions energy: -248.865
where: short stacking energy: -94.282
Base-Backbone interact. energy: -1.114
local terms energy: -99.138146
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -22.102
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -17.589
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -333.681962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.681962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.983960 (E_RNA)
where:
Base-Base interactions energy: -228.612
where: short stacking energy: -82.520
Base-Backbone interact. energy: -0.091
local terms energy: -108.280928
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -17.524
tors. eta vs tors. theta energy: -19.999
Dist. restrs. and SS energy: 3.302 (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: 5
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -284.107626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.107626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.304853 (E_RNA)
where:
Base-Base interactions energy: -194.775
where: short stacking energy: -74.567
Base-Backbone interact. energy: -1.176
local terms energy: -95.353803
where:
bonds (distance) C4'-P energy: -21.050
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -22.882
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -12.763
Dist. restrs. and SS energy: 7.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -493.671068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.671068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.560450 (E_RNA)
where:
Base-Base interactions energy: -346.430
where: short stacking energy: -136.569
Base-Backbone interact. energy: -0.229
local terms energy: -147.901099
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -36.229
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -449.742461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.742461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.933334 (E_RNA)
where:
Base-Base interactions energy: -318.647
where: short stacking energy: -131.316
Base-Backbone interact. energy: -1.131
local terms energy: -139.154965
where:
bonds (distance) C4'-P energy: -20.645
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -33.773
Dist. restrs. and SS energy: 9.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -429.907010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.907010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.112817 (E_RNA)
where:
Base-Base interactions energy: -308.416
where: short stacking energy: -128.179
Base-Backbone interact. energy: -0.292
local terms energy: -126.404221
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -30.059
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: 4, replica: 3
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -415.235269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.235269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.776664 (E_RNA)
where:
Base-Base interactions energy: -295.305
where: short stacking energy: -120.447
Base-Backbone interact. energy: -1.380
local terms energy: -123.280011
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -27.495
Dist. restrs. and SS energy: 3.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -367.635080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.635080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.870134 (E_RNA)
where:
Base-Base interactions energy: -255.374
where: short stacking energy: -90.156
Base-Backbone interact. energy: -0.885
local terms energy: -114.611658
where:
bonds (distance) C4'-P energy: -27.590
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -21.449
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: 6, replica: 7
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -369.526773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.526773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.565938 (E_RNA)
where:
Base-Base interactions energy: -274.205
where: short stacking energy: -102.327
Base-Backbone interact. energy: -1.408
local terms energy: -102.953723
where:
bonds (distance) C4'-P energy: -15.909
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -23.301
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -22.109
Dist. restrs. and SS energy: 9.039 (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: 106
Temperature: 1.285714
Total energy: -323.326280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.326280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.479876 (E_RNA)
where:
Base-Base interactions energy: -230.841
where: short stacking energy: -76.002
Base-Backbone interact. energy: -1.789
local terms energy: -98.849950
where:
bonds (distance) C4'-P energy: -22.243
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -22.587
flat angles P-C4'-P energy: -15.169
tors. eta vs tors. theta energy: -13.403
Dist. restrs. and SS energy: 8.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -333.179498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.179498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.913966 (E_RNA)
where:
Base-Base interactions energy: -236.886
where: short stacking energy: -103.086
Base-Backbone interact. energy: 1.359
local terms energy: -101.386940
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -12.403
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -21.538
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: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -504.432849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.432849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.122721 (E_RNA)
where:
Base-Base interactions energy: -354.628
where: short stacking energy: -139.217
Base-Backbone interact. energy: -0.057
local terms energy: -150.437159
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -43.836
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: 2, replica: 2
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -438.630137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.630137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.273902 (E_RNA)
where:
Base-Base interactions energy: -316.465
where: short stacking energy: -128.293
Base-Backbone interact. energy: -1.317
local terms energy: -130.492218
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -31.016
Dist. restrs. and SS energy: 9.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -426.399085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.305638 (E_RNA)
where:
Base-Base interactions energy: -309.586
where: short stacking energy: -122.449
Base-Backbone interact. energy: -0.443
local terms energy: -119.277070
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -26.476
Dist. restrs. and SS energy: 2.907 (S_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: 107
Temperature: 1.092857
Total energy: -430.948468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.948468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.846327 (E_RNA)
where:
Base-Base interactions energy: -310.922
where: short stacking energy: -127.405
Base-Backbone interact. energy: -0.048
local terms energy: -122.501508
where:
bonds (distance) C4'-P energy: -24.585
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -24.134
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -30.394
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -367.147094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.147094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.116498 (E_RNA)
where:
Base-Base interactions energy: -253.207
where: short stacking energy: -110.501
Base-Backbone interact. energy: -0.377
local terms energy: -118.532477
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -26.288
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -389.650442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.650442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.649748 (E_RNA)
where:
Base-Base interactions energy: -298.130
where: short stacking energy: -119.223
Base-Backbone interact. energy: -1.125
local terms energy: -102.394848
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -22.106
flat angles P-C4'-P energy: -7.237
tors. eta vs tors. theta energy: -25.333
Dist. restrs. and SS energy: 11.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -298.676174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.676174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.878668 (E_RNA)
where:
Base-Base interactions energy: -206.503
where: short stacking energy: -83.591
Base-Backbone interact. energy: -1.014
local terms energy: -98.362207
where:
bonds (distance) C4'-P energy: -17.471
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -25.504
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -11.355
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -310.884010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.884010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.466319 (E_RNA)
where:
Base-Base interactions energy: -225.473
where: short stacking energy: -87.016
Base-Backbone interact. energy: -0.600
local terms energy: -91.393529
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -15.903
Dist. restrs. and SS energy: 6.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -509.042628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.042628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.098838 (E_RNA)
where:
Base-Base interactions energy: -366.829
where: short stacking energy: -153.038
Base-Backbone interact. energy: -0.149
local terms energy: -142.121356
where:
bonds (distance) C4'-P energy: -31.629
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -40.279
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -440.002312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.002312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.813284 (E_RNA)
where:
Base-Base interactions energy: -308.841
where: short stacking energy: -128.046
Base-Backbone interact. energy: -0.474
local terms energy: -140.498253
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -20.991
tors. eta vs tors. theta energy: -29.373
Dist. restrs. and SS energy: 9.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -432.442753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.442753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.521273 (E_RNA)
where:
Base-Base interactions energy: -302.635
where: short stacking energy: -129.019
Base-Backbone interact. energy: -0.523
local terms energy: -138.101122
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -34.605
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.737 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -406.309445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.309445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.426797 (E_RNA)
where:
Base-Base interactions energy: -290.400
where: short stacking energy: -129.593
Base-Backbone interact. energy: -1.808
local terms energy: -121.218217
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -25.777
flat angles C4'-P-C4' energy: -25.618
flat angles P-C4'-P energy: -14.651
tors. eta vs tors. theta energy: -29.401
Dist. restrs. and SS energy: 7.117 (S_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: 108
Temperature: 1.157143
Total energy: -388.765262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.765262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.315768 (E_RNA)
where:
Base-Base interactions energy: -286.212
where: short stacking energy: -108.100
Base-Backbone interact. energy: -0.660
local terms energy: -109.505993
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -23.313
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -20.268
Dist. restrs. and SS energy: 7.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -360.410655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.410655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.411267 (E_RNA)
where:
Base-Base interactions energy: -249.735
where: short stacking energy: -107.345
Base-Backbone interact. energy: -0.705
local terms energy: -113.971354
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -22.063
flat angles C4'-P-C4' energy: -21.267
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -28.506
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: 7, replica: 8
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -325.378189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.378189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.104563 (E_RNA)
where:
Base-Base interactions energy: -220.805
where: short stacking energy: -91.625
Base-Backbone interact. energy: -1.363
local terms energy: -109.937063
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -19.463
Dist. restrs. and SS energy: 6.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -265.924622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.924622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.444093 (E_RNA)
where:
Base-Base interactions energy: -203.058
where: short stacking energy: -75.356
Base-Backbone interact. energy: -0.532
local terms energy: -70.853950
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -22.978
flat angles C4'-P-C4' energy: -14.975
flat angles P-C4'-P energy: -5.194
tors. eta vs tors. theta energy: -9.337
Dist. restrs. and SS energy: 8.519 (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: 109
Temperature: 0.900000
Total energy: -514.953931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.953931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.016150 (E_RNA)
where:
Base-Base interactions energy: -368.409
where: short stacking energy: -157.879
Base-Backbone interact. energy: -0.548
local terms energy: -146.059312
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -27.969
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -41.750
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -433.569315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.569315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.964784 (E_RNA)
where:
Base-Base interactions energy: -297.589
where: short stacking energy: -114.946
Base-Backbone interact. energy: 0.024
local terms energy: -139.206867
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -30.008
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -432.704410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.704410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.730638 (E_RNA)
where:
Base-Base interactions energy: -311.699
where: short stacking energy: -121.306
Base-Backbone interact. energy: -0.865
local terms energy: -128.166480
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -30.727
Dist. restrs. and SS energy: 8.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -410.220013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.220013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.283685 (E_RNA)
where:
Base-Base interactions energy: -300.618
where: short stacking energy: -117.869
Base-Backbone interact. energy: -0.675
local terms energy: -110.990717
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -20.782
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -28.165
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: 5, replica: 7
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -381.123730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.419395 (E_RNA)
where:
Base-Base interactions energy: -270.668
where: short stacking energy: -102.360
Base-Backbone interact. energy: 0.248
local terms energy: -120.696285
where:
bonds (distance) C4'-P energy: -27.360
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -14.058
tors. eta vs tors. theta energy: -21.650
Dist. restrs. and SS energy: 7.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -356.569998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.569998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.375566 (E_RNA)
where:
Base-Base interactions energy: -247.875
where: short stacking energy: -99.748
Base-Backbone interact. energy: -0.462
local terms energy: -113.038250
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -19.375
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -21.318
Dist. restrs. and SS energy: 4.806 (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: 8
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -331.093885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.093885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.468625 (E_RNA)
where:
Base-Base interactions energy: -228.613
where: short stacking energy: -91.877
Base-Backbone interact. energy: 0.137
local terms energy: -109.992587
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -27.353
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -18.116
Dist. restrs. and SS energy: 7.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -267.272908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.272908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.031870 (E_RNA)
where:
Base-Base interactions energy: -180.389
where: short stacking energy: -72.953
Base-Backbone interact. energy: -0.965
local terms energy: -91.678028
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -10.484
tors. eta vs tors. theta energy: -10.477
Dist. restrs. and SS energy: 5.759 (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: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -505.240111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.240111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.860524 (E_RNA)
where:
Base-Base interactions energy: -353.642
where: short stacking energy: -147.696
Base-Backbone interact. energy: -0.158
local terms energy: -152.060500
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -38.937
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -447.397875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.434484 (E_RNA)
where:
Base-Base interactions energy: -309.685
where: short stacking energy: -127.090
Base-Backbone interact. energy: -0.843
local terms energy: -144.465724
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -35.086
flat angles C4'-P-C4' energy: -31.175
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -34.140
Dist. restrs. and SS energy: 4.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.560 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -431.701447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.701447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.565464 (E_RNA)
where:
Base-Base interactions energy: -313.832
where: short stacking energy: -122.140
Base-Backbone interact. energy: -1.086
local terms energy: -119.438765
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -24.478
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -28.071
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -437.736913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.736913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.906689 (E_RNA)
where:
Base-Base interactions energy: -314.706
where: short stacking energy: -130.892
Base-Backbone interact. energy: 0.283
local terms energy: -133.483561
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -34.548
Dist. restrs. and SS energy: 10.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -352.691988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.691988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.948682 (E_RNA)
where:
Base-Base interactions energy: -248.228
where: short stacking energy: -97.159
Base-Backbone interact. energy: -0.603
local terms energy: -109.118182
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -22.377
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -17.270
tors. eta vs tors. theta energy: -21.232
Dist. restrs. and SS energy: 5.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -376.017568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.781526 (E_RNA)
where:
Base-Base interactions energy: -274.212
where: short stacking energy: -104.580
Base-Backbone interact. energy: 0.861
local terms energy: -110.161740
where:
bonds (distance) C4'-P energy: -19.051
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -23.709
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -24.345
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -272.717468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.717468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.778137 (E_RNA)
where:
Base-Base interactions energy: -189.664
where: short stacking energy: -72.551
Base-Backbone interact. energy: -2.726
local terms energy: -93.834362
where:
bonds (distance) C4'-P energy: -20.318
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -18.391
flat angles P-C4'-P energy: -10.786
tors. eta vs tors. theta energy: -17.577
Dist. restrs. and SS energy: 12.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -300.914157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.914157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.843394 (E_RNA)
where:
Base-Base interactions energy: -214.802
where: short stacking energy: -85.425
Base-Backbone interact. energy: -0.758
local terms energy: -96.283073
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -26.682
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: -15.976
Dist. restrs. and SS energy: 10.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -496.166149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.405601 (E_RNA)
where:
Base-Base interactions energy: -339.531
where: short stacking energy: -141.077
Base-Backbone interact. energy: -0.785
local terms energy: -156.089300
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -39.075
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: 6
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -455.716104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.275584 (E_RNA)
where:
Base-Base interactions energy: -324.748
where: short stacking energy: -125.981
Base-Backbone interact. energy: -0.793
local terms energy: -131.734102
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -28.833
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: 3, replica: 3
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -430.717119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.717119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.181375 (E_RNA)
where:
Base-Base interactions energy: -301.742
where: short stacking energy: -122.576
Base-Backbone interact. energy: -1.530
local terms energy: -130.908531
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -26.128
flat angles P-C4'-P energy: -13.754
tors. eta vs tors. theta energy: -33.646
Dist. restrs. and SS energy: 3.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -429.979595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.979595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.077518 (E_RNA)
where:
Base-Base interactions energy: -310.860
where: short stacking energy: -130.773
Base-Backbone interact. energy: 0.208
local terms energy: -129.425809
where:
bonds (distance) C4'-P energy: -22.905
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -36.806
Dist. restrs. and SS energy: 10.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -352.099864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.099864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.945005 (E_RNA)
where:
Base-Base interactions energy: -248.070
where: short stacking energy: -107.164
Base-Backbone interact. energy: -0.832
local terms energy: -110.043405
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -9.467
tors. eta vs tors. theta energy: -18.628
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -386.593782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.593782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.355186 (E_RNA)
where:
Base-Base interactions energy: -271.663
where: short stacking energy: -101.259
Base-Backbone interact. energy: -1.301
local terms energy: -120.391076
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -14.954
tors. eta vs tors. theta energy: -22.824
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: 7, replica: 5
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -281.841707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.841707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.191302 (E_RNA)
where:
Base-Base interactions energy: -191.707
where: short stacking energy: -73.228
Base-Backbone interact. energy: -0.025
local terms energy: -103.459311
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -25.973
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 13.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -291.523532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.523532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.386403 (E_RNA)
where:
Base-Base interactions energy: -198.884
where: short stacking energy: -88.711
Base-Backbone interact. energy: -0.401
local terms energy: -103.101333
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -22.537
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -18.130
Dist. restrs. and SS energy: 10.863 (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: 1
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -502.569668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.569668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.701054 (E_RNA)
where:
Base-Base interactions energy: -353.290
where: short stacking energy: -148.156
Base-Backbone interact. energy: -0.079
local terms energy: -149.332319
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -32.782
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -36.805
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -461.176963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.176963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.164841 (E_RNA)
where:
Base-Base interactions energy: -339.515
where: short stacking energy: -134.053
Base-Backbone interact. energy: -0.333
local terms energy: -123.148999
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -24.816
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -31.082
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -437.150810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.150810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.776473 (E_RNA)
where:
Base-Base interactions energy: -300.929
where: short stacking energy: -126.342
Base-Backbone interact. energy: -0.703
local terms energy: -139.144831
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -26.387
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -31.892
Dist. restrs. and SS energy: 3.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -419.729847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.729847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.390499 (E_RNA)
where:
Base-Base interactions energy: -294.181
where: short stacking energy: -127.168
Base-Backbone interact. energy: -1.105
local terms energy: -134.105129
where:
bonds (distance) C4'-P energy: -17.583
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -35.583
Dist. restrs. and SS energy: 9.661 (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: 7
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -398.347520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.347520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.319626 (E_RNA)
where:
Base-Base interactions energy: -288.869
where: short stacking energy: -109.286
Base-Backbone interact. energy: -1.170
local terms energy: -115.281003
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -19.858
Dist. restrs. and SS energy: 6.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -354.442348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.442348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.996822 (E_RNA)
where:
Base-Base interactions energy: -254.410
where: short stacking energy: -107.671
Base-Backbone interact. energy: -0.432
local terms energy: -104.155143
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -25.028
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -20.775
Dist. restrs. and SS energy: 4.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -279.286365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.286365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.238778 (E_RNA)
where:
Base-Base interactions energy: -187.950
where: short stacking energy: -74.281
Base-Backbone interact. energy: -1.091
local terms energy: -98.197961
where:
bonds (distance) C4'-P energy: -15.089
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -23.067
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -19.896
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: 8, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -308.564781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.564781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.063027 (E_RNA)
where:
Base-Base interactions energy: -228.002
where: short stacking energy: -89.031
Base-Backbone interact. energy: 2.941
local terms energy: -95.002243
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -21.000
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -11.423
tors. eta vs tors. theta energy: -18.412
Dist. restrs. and SS energy: 11.498 (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: 1
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -507.096777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.096777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.391919 (E_RNA)
where:
Base-Base interactions energy: -358.272
where: short stacking energy: -145.733
Base-Backbone interact. energy: -0.275
local terms energy: -148.845232
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -40.846
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -448.085003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.085003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.264891 (E_RNA)
where:
Base-Base interactions energy: -327.148
where: short stacking energy: -131.780
Base-Backbone interact. energy: -0.940
local terms energy: -125.584145
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -22.740
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -29.640
Dist. restrs. and SS energy: 4.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -437.734280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.734280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.202873 (E_RNA)
where:
Base-Base interactions energy: -304.189
where: short stacking energy: -123.029
Base-Backbone interact. energy: -1.154
local terms energy: -134.579504
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -24.495
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -30.858
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -402.203015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.203015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.748651 (E_RNA)
where:
Base-Base interactions energy: -291.899
where: short stacking energy: -109.188
Base-Backbone interact. energy: -0.759
local terms energy: -117.859841
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -25.327
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -27.822
Dist. restrs. and SS energy: 6.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -407.328937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.328937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.999425 (E_RNA)
where:
Base-Base interactions energy: -289.408
where: short stacking energy: -119.595
Base-Backbone interact. energy: -1.565
local terms energy: -124.026674
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -26.408
flat angles P-C4'-P energy: -12.892
tors. eta vs tors. theta energy: -29.094
Dist. restrs. and SS energy: 7.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -354.793493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.793493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.197564 (E_RNA)
where:
Base-Base interactions energy: -243.283
where: short stacking energy: -87.954
Base-Backbone interact. energy: -0.114
local terms energy: -117.800272
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -15.679
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -309.616758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.616758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.001900 (E_RNA)
where:
Base-Base interactions energy: -218.923
where: short stacking energy: -88.745
Base-Backbone interact. energy: -0.107
local terms energy: -93.972369
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -23.199
flat angles C4'-P-C4' energy: -21.088
flat angles P-C4'-P energy: -4.245
tors. eta vs tors. theta energy: -17.506
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: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -316.456141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.456141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.023303 (E_RNA)
where:
Base-Base interactions energy: -226.785
where: short stacking energy: -83.942
Base-Backbone interact. energy: 0.864
local terms energy: -95.101937
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -26.795
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -20.470
Dist. restrs. and SS energy: 4.567 (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: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -507.014314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.014314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.128041 (E_RNA)
where:
Base-Base interactions energy: -354.720
where: short stacking energy: -142.991
Base-Backbone interact. energy: -0.333
local terms energy: -152.075661
where:
bonds (distance) C4'-P energy: -31.441
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -38.947
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -441.888460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.888460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.783747 (E_RNA)
where:
Base-Base interactions energy: -318.026
where: short stacking energy: -128.605
Base-Backbone interact. energy: -1.309
local terms energy: -126.690563
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -15.507
tors. eta vs tors. theta energy: -29.254
Dist. restrs. and SS energy: 3.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -421.254709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.254709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.267705 (E_RNA)
where:
Base-Base interactions energy: -312.927
where: short stacking energy: -126.725
Base-Backbone interact. energy: 0.924
local terms energy: -118.875462
where:
bonds (distance) C4'-P energy: -26.067
bonds (distance) P-C4' energy: -20.212
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -29.471
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -429.976584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.976584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.222124 (E_RNA)
where:
Base-Base interactions energy: -307.718
where: short stacking energy: -125.557
Base-Backbone interact. energy: -1.397
local terms energy: -122.964032
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -10.255
tors. eta vs tors. theta energy: -33.821
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -418.432368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.432368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.955075 (E_RNA)
where:
Base-Base interactions energy: -297.860
where: short stacking energy: -132.464
Base-Backbone interact. energy: -1.763
local terms energy: -126.331605
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -22.540
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -34.562
Dist. restrs. and SS energy: 7.523 (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: 114
Temperature: 1.221429
Total energy: -344.069679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.069679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.124457 (E_RNA)
where:
Base-Base interactions energy: -240.175
where: short stacking energy: -93.165
Base-Backbone interact. energy: -0.661
local terms energy: -105.288367
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -19.734
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -5.766
tors. eta vs tors. theta energy: -22.007
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: 7, replica: 5
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -327.752733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.752733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.157748 (E_RNA)
where:
Base-Base interactions energy: -223.270
where: short stacking energy: -84.034
Base-Backbone interact. energy: -1.024
local terms energy: -110.863576
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -27.986
flat angles C4'-P-C4' energy: -26.213
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -19.008
Dist. restrs. and SS energy: 7.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -304.092020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.092020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.873145 (E_RNA)
where:
Base-Base interactions energy: -195.777
where: short stacking energy: -78.627
Base-Backbone interact. energy: -0.111
local terms energy: -112.985333
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -22.341
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -20.260
Dist. restrs. and SS energy: 4.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -500.025723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.025723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.182702 (E_RNA)
where:
Base-Base interactions energy: -361.606
where: short stacking energy: -147.110
Base-Backbone interact. energy: -0.303
local terms energy: -138.274504
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -28.468
flat angles C4'-P-C4' energy: -26.904
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -38.483
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: 115
Temperature: 0.964286
Total energy: -446.966397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.966397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.466333 (E_RNA)
where:
Base-Base interactions energy: -314.422
where: short stacking energy: -129.322
Base-Backbone interact. energy: -0.453
local terms energy: -138.402941
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -30.619
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -435.925194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.925194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.222236 (E_RNA)
where:
Base-Base interactions energy: -304.073
where: short stacking energy: -117.216
Base-Backbone interact. energy: -0.630
local terms energy: -138.691947
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -27.587
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -429.044302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.044302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.752158 (E_RNA)
where:
Base-Base interactions energy: -304.017
where: short stacking energy: -126.581
Base-Backbone interact. energy: -0.894
local terms energy: -134.840779
where:
bonds (distance) C4'-P energy: -26.452
bonds (distance) P-C4' energy: -31.628
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -29.246
Dist. restrs. and SS energy: 10.708 (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: 3
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -390.023953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.023953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.486156 (E_RNA)
where:
Base-Base interactions energy: -275.234
where: short stacking energy: -120.766
Base-Backbone interact. energy: -0.828
local terms energy: -117.006098
where:
bonds (distance) C4'-P energy: -19.371
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -10.514
tors. eta vs tors. theta energy: -32.056
Dist. restrs. and SS energy: 1.462 (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: 5
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -358.443262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.060891 (E_RNA)
where:
Base-Base interactions energy: -254.464
where: short stacking energy: -94.494
Base-Backbone interact. energy: -0.670
local terms energy: -104.927012
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -21.619
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -14.309
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -337.527858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.527858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.122664 (E_RNA)
where:
Base-Base interactions energy: -225.025
where: short stacking energy: -78.614
Base-Backbone interact. energy: -0.104
local terms energy: -115.993669
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -22.542
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -20.220
Dist. restrs. and SS energy: 3.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -303.630386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.630386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.905707 (E_RNA)
where:
Base-Base interactions energy: -218.992
where: short stacking energy: -88.083
Base-Backbone interact. energy: 0.218
local terms energy: -90.130938
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -16.356
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -20.316
Dist. restrs. and SS energy: 5.275 (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: 116
Temperature: 0.900000
Total energy: -479.867174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.867174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.118632 (E_RNA)
where:
Base-Base interactions energy: -337.878
where: short stacking energy: -139.503
Base-Backbone interact. energy: -0.083
local terms energy: -142.157981
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -18.533
tors. eta vs tors. theta energy: -39.452
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -434.417172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.823710 (E_RNA)
where:
Base-Base interactions energy: -306.304
where: short stacking energy: -121.284
Base-Backbone interact. energy: -2.869
local terms energy: -131.651161
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -28.973
Dist. restrs. and SS energy: 6.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -428.577074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.577074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.004758 (E_RNA)
where:
Base-Base interactions energy: -299.237
where: short stacking energy: -131.410
Base-Backbone interact. energy: -1.151
local terms energy: -136.616588
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -22.063
tors. eta vs tors. theta energy: -34.385
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: 4, replica: 6
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -426.277763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.277763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.717745 (E_RNA)
where:
Base-Base interactions energy: -311.881
where: short stacking energy: -116.632
Base-Backbone interact. energy: 0.791
local terms energy: -118.970962
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -22.592
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -364.357705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.357705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.809515 (E_RNA)
where:
Base-Base interactions energy: -258.101
where: short stacking energy: -88.459
Base-Backbone interact. energy: -0.738
local terms energy: -105.970753
where:
bonds (distance) C4'-P energy: -21.345
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: -19.264
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -376.476702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.476702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.022773 (E_RNA)
where:
Base-Base interactions energy: -264.819
where: short stacking energy: -113.163
Base-Backbone interact. energy: -0.202
local terms energy: -115.379858
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -14.410
flat angles P-C4'-P energy: -15.093
tors. eta vs tors. theta energy: -31.502
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -314.552312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.552312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.697984 (E_RNA)
where:
Base-Base interactions energy: -205.290
where: short stacking energy: -80.269
Base-Backbone interact. energy: -0.935
local terms energy: -119.473172
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -17.970
Dist. restrs. and SS energy: 11.146 (S_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: 116
Temperature: 1.350000
Total energy: -284.219709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.219709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.260549 (E_RNA)
where:
Base-Base interactions energy: -197.611
where: short stacking energy: -80.595
Base-Backbone interact. energy: 1.743
local terms energy: -102.392216
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -24.963
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -13.532
Dist. restrs. and SS energy: 14.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -491.881432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.881432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.097228 (E_RNA)
where:
Base-Base interactions energy: -355.203
where: short stacking energy: -145.507
Base-Backbone interact. energy: -0.181
local terms energy: -136.713348
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -36.676
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -437.100258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.100258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.024744 (E_RNA)
where:
Base-Base interactions energy: -310.570
where: short stacking energy: -137.355
Base-Backbone interact. energy: 0.620
local terms energy: -137.074577
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -34.685
Dist. restrs. and SS energy: 9.924 (S_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: 117
Temperature: 1.028571
Total energy: -425.803851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.803851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.782311 (E_RNA)
where:
Base-Base interactions energy: -300.825
where: short stacking energy: -116.551
Base-Backbone interact. energy: -1.494
local terms energy: -130.463336
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -27.980
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -25.166
Dist. restrs. and SS energy: 6.978 (S_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: 117
Temperature: 1.092857
Total energy: -414.339574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.339574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.351559 (E_RNA)
where:
Base-Base interactions energy: -304.554
where: short stacking energy: -118.820
Base-Backbone interact. energy: 0.670
local terms energy: -112.994962
where:
bonds (distance) C4'-P energy: -21.544
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -20.400
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -21.614
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -348.153736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.153736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.873733 (E_RNA)
where:
Base-Base interactions energy: -251.689
where: short stacking energy: -91.012
Base-Backbone interact. energy: -0.728
local terms energy: -99.456854
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -22.542
flat angles C4'-P-C4' energy: -22.937
flat angles P-C4'-P energy: -10.562
tors. eta vs tors. theta energy: -22.031
Dist. restrs. and SS energy: 3.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -383.782198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.018508 (E_RNA)
where:
Base-Base interactions energy: -278.452
where: short stacking energy: -114.468
Base-Backbone interact. energy: -0.454
local terms energy: -108.790311
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -24.691
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -24.246
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -327.452780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.061164 (E_RNA)
where:
Base-Base interactions energy: -226.360
where: short stacking energy: -87.952
Base-Backbone interact. energy: -0.308
local terms energy: -107.392920
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -23.313
flat angles P-C4'-P energy: -9.971
tors. eta vs tors. theta energy: -18.607
Dist. restrs. and SS energy: 6.608 (S_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: 117
Temperature: 1.350000
Total energy: -259.329352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.329352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.415400 (E_RNA)
where:
Base-Base interactions energy: -166.473
where: short stacking energy: -67.497
Base-Backbone interact. energy: -1.757
local terms energy: -104.185641
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -25.137
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -15.922
Dist. restrs. and SS energy: 13.086 (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: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -493.425498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.425498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.489241 (E_RNA)
where:
Base-Base interactions energy: -358.861
where: short stacking energy: -147.736
Base-Backbone interact. energy: -0.788
local terms energy: -133.840043
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -32.612
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -450.173759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.173759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.241677 (E_RNA)
where:
Base-Base interactions energy: -326.645
where: short stacking energy: -140.423
Base-Backbone interact. energy: -0.573
local terms energy: -131.322327
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -32.401
Dist. restrs. and SS energy: 8.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -427.542419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.542419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.127468 (E_RNA)
where:
Base-Base interactions energy: -296.674
where: short stacking energy: -113.439
Base-Backbone interact. energy: -0.164
local terms energy: -133.289984
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -26.898
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -26.062
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -422.155872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.155872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.234544 (E_RNA)
where:
Base-Base interactions energy: -307.721
where: short stacking energy: -121.564
Base-Backbone interact. energy: -1.078
local terms energy: -120.435758
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -23.749
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -27.070
Dist. restrs. and SS energy: 7.079 (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: 3
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -412.371424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.371424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.069585 (E_RNA)
where:
Base-Base interactions energy: -289.424
where: short stacking energy: -123.117
Base-Backbone interact. energy: -1.537
local terms energy: -123.833736
where:
bonds (distance) C4'-P energy: -15.405
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -16.816
tors. eta vs tors. theta energy: -30.929
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -364.558207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.558207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.351758 (E_RNA)
where:
Base-Base interactions energy: -277.465
where: short stacking energy: -111.363
Base-Backbone interact. energy: 1.723
local terms energy: -90.610061
where:
bonds (distance) C4'-P energy: -19.826
bonds (distance) P-C4' energy: -22.433
flat angles C4'-P-C4' energy: -19.500
flat angles P-C4'-P energy: -12.125
tors. eta vs tors. theta energy: -16.726
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -324.070442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.070442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.345371 (E_RNA)
where:
Base-Base interactions energy: -222.642
where: short stacking energy: -90.303
Base-Backbone interact. energy: -0.533
local terms energy: -105.170223
where:
bonds (distance) C4'-P energy: -19.296
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -24.783
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -19.383
Dist. restrs. and SS energy: 4.275 (S_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: 118
Temperature: 1.350000
Total energy: -256.037661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.037661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.376937 (E_RNA)
where:
Base-Base interactions energy: -160.428
where: short stacking energy: -61.842
Base-Backbone interact. energy: -0.514
local terms energy: -106.434759
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -29.814
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -12.732
Dist. restrs. and SS energy: 11.339 (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: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -491.592797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.592797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.959027 (E_RNA)
where:
Base-Base interactions energy: -346.746
where: short stacking energy: -138.563
Base-Backbone interact. energy: -0.008
local terms energy: -145.204981
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -33.142
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: 7
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -441.457685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.457685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.023178 (E_RNA)
where:
Base-Base interactions energy: -312.988
where: short stacking energy: -116.939
Base-Backbone interact. energy: -0.524
local terms energy: -132.024894
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -26.511
Dist. restrs. and SS energy: 3.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -439.422202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.422202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.865324 (E_RNA)
where:
Base-Base interactions energy: -314.735
where: short stacking energy: -135.261
Base-Backbone interact. energy: 0.590
local terms energy: -134.719724
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -25.556
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -33.540
Dist. restrs. and SS energy: 9.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -416.077023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.077023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.463489 (E_RNA)
where:
Base-Base interactions energy: -295.636
where: short stacking energy: -119.110
Base-Backbone interact. energy: -1.891
local terms energy: -124.936477
where:
bonds (distance) C4'-P energy: -22.561
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -26.219
Dist. restrs. and SS energy: 6.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -381.067602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.067602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.670593 (E_RNA)
where:
Base-Base interactions energy: -270.689
where: short stacking energy: -117.174
Base-Backbone interact. energy: -1.280
local terms energy: -114.547500
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -21.883
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -26.914
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -346.358411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.358411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.800539 (E_RNA)
where:
Base-Base interactions energy: -247.231
where: short stacking energy: -98.462
Base-Backbone interact. energy: -0.220
local terms energy: -104.350166
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -23.573
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -26.072
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -342.996751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.606516 (E_RNA)
where:
Base-Base interactions energy: -237.698
where: short stacking energy: -91.929
Base-Backbone interact. energy: -1.850
local terms energy: -105.058386
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -22.302
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -15.618
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -266.847416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.847416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.895734 (E_RNA)
where:
Base-Base interactions energy: -181.268
where: short stacking energy: -77.409
Base-Backbone interact. energy: -0.685
local terms energy: -94.942368
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -25.062
flat angles P-C4'-P energy: -10.294
tors. eta vs tors. theta energy: -14.505
Dist. restrs. and SS energy: 10.048 (S_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: -491.491817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.491817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.564697 (E_RNA)
where:
Base-Base interactions energy: -351.854
where: short stacking energy: -140.047
Base-Backbone interact. energy: -0.107
local terms energy: -139.603294
where:
bonds (distance) C4'-P energy: -30.548
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -23.041
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -32.332
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -440.745697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.336744 (E_RNA)
where:
Base-Base interactions energy: -314.461
where: short stacking energy: -110.424
Base-Backbone interact. energy: 0.422
local terms energy: -131.480846
where:
bonds (distance) C4'-P energy: -32.812
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -16.137
tors. eta vs tors. theta energy: -27.023
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -411.286383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.286383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.305820 (E_RNA)
where:
Base-Base interactions energy: -295.899
where: short stacking energy: -116.499
Base-Backbone interact. energy: -0.413
local terms energy: -116.994146
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -11.625
tors. eta vs tors. theta energy: -23.813
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: 4, replica: 2
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -429.218686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.218686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.411452 (E_RNA)
where:
Base-Base interactions energy: -307.635
where: short stacking energy: -126.568
Base-Backbone interact. energy: 1.864
local terms energy: -129.639649
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -25.894
flat angles P-C4'-P energy: -14.334
tors. eta vs tors. theta energy: -34.163
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -374.049363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.049363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.725203 (E_RNA)
where:
Base-Base interactions energy: -272.616
where: short stacking energy: -110.904
Base-Backbone interact. energy: -0.207
local terms energy: -105.423925
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -13.622
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -23.967
Dist. restrs. and SS energy: 2.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -350.442348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.442348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.306287 (E_RNA)
where:
Base-Base interactions energy: -245.854
where: short stacking energy: -98.013
Base-Backbone interact. energy: 3.191
local terms energy: -111.643273
where:
bonds (distance) C4'-P energy: -20.839
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -24.815
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -23.968
Dist. restrs. and SS energy: 3.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -346.589341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.589341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.861696 (E_RNA)
where:
Base-Base interactions energy: -248.789
where: short stacking energy: -100.317
Base-Backbone interact. energy: 0.120
local terms energy: -100.193052
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -23.025
flat angles C4'-P-C4' energy: -21.272
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -17.785
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: 8, replica: 4
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -254.594011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.419595 (E_RNA)
where:
Base-Base interactions energy: -169.001
where: short stacking energy: -73.876
Base-Backbone interact. energy: 0.897
local terms energy: -98.315424
where:
bonds (distance) C4'-P energy: -21.004
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -21.663
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -19.122
Dist. restrs. and SS energy: 11.826 (S_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: -489.068227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.068227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.293690 (E_RNA)
where:
Base-Base interactions energy: -348.863
where: short stacking energy: -143.126
Base-Backbone interact. energy: -0.085
local terms energy: -140.345201
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -34.286
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -439.383951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.383951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.301145 (E_RNA)
where:
Base-Base interactions energy: -328.064
where: short stacking energy: -136.157
Base-Backbone interact. energy: 0.510
local terms energy: -113.747542
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -25.978
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -418.707309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.707309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.151358 (E_RNA)
where:
Base-Base interactions energy: -301.196
where: short stacking energy: -104.641
Base-Backbone interact. energy: -0.532
local terms energy: -122.423318
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -28.560
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -23.606
Dist. restrs. and SS energy: 5.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -428.927595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.927595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.085644 (E_RNA)
where:
Base-Base interactions energy: -297.331
where: short stacking energy: -118.852
Base-Backbone interact. energy: -2.350
local terms energy: -136.404223
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -23.583
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -33.466
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: 5, replica: 3
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -394.920026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.920026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.359344 (E_RNA)
where:
Base-Base interactions energy: -265.852
where: short stacking energy: -115.683
Base-Backbone interact. energy: -0.640
local terms energy: -131.364744
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -31.511
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -318.117708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.117708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.789173 (E_RNA)
where:
Base-Base interactions energy: -214.779
where: short stacking energy: -84.435
Base-Backbone interact. energy: -0.414
local terms energy: -104.596482
where:
bonds (distance) C4'-P energy: -21.435
bonds (distance) P-C4' energy: -23.734
flat angles C4'-P-C4' energy: -25.112
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -21.674
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -336.016451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.016451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.250265 (E_RNA)
where:
Base-Base interactions energy: -226.078
where: short stacking energy: -79.597
Base-Backbone interact. energy: 0.212
local terms energy: -115.384451
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -26.260
flat angles P-C4'-P energy: -19.011
tors. eta vs tors. theta energy: -17.180
Dist. restrs. and SS energy: 5.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -292.260040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.260040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.037286 (E_RNA)
where:
Base-Base interactions energy: -202.806
where: short stacking energy: -81.918
Base-Backbone interact. energy: -0.012
local terms energy: -97.218936
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -24.221
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -12.348
Dist. restrs. and SS energy: 7.777 (S_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: -487.356535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.356535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.560111 (E_RNA)
where:
Base-Base interactions energy: -342.736
where: short stacking energy: -142.437
Base-Backbone interact. energy: -0.023
local terms energy: -144.800327
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -38.267
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -451.017664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.017664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.365576 (E_RNA)
where:
Base-Base interactions energy: -329.281
where: short stacking energy: -133.981
Base-Backbone interact. energy: 0.502
local terms energy: -123.586881
where:
bonds (distance) C4'-P energy: -28.120
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -27.771
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: 3, replica: 2
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -435.807443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.807443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.818911 (E_RNA)
where:
Base-Base interactions energy: -305.835
where: short stacking energy: -137.559
Base-Backbone interact. energy: -0.777
local terms energy: -135.206773
where:
bonds (distance) C4'-P energy: -27.275
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -38.029
Dist. restrs. and SS energy: 6.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -433.139851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.139851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.635081 (E_RNA)
where:
Base-Base interactions energy: -322.503
where: short stacking energy: -116.546
Base-Backbone interact. energy: -0.181
local terms energy: -120.951045
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -29.622
Dist. restrs. and SS energy: 10.495 (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: 3
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -402.661570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.661570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.946330 (E_RNA)
where:
Base-Base interactions energy: -280.458
where: short stacking energy: -107.895
Base-Backbone interact. energy: -1.175
local terms energy: -122.313186
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -27.343
flat angles C4'-P-C4' energy: -27.020
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -23.214
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: 6, replica: 8
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -332.921650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.921650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.254790 (E_RNA)
where:
Base-Base interactions energy: -228.721
where: short stacking energy: -87.751
Base-Backbone interact. energy: -0.542
local terms energy: -107.991512
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -24.425
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -18.562
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: 5
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -308.606573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.056258 (E_RNA)
where:
Base-Base interactions energy: -217.489
where: short stacking energy: -75.056
Base-Backbone interact. energy: -1.019
local terms energy: -93.548205
where:
bonds (distance) C4'-P energy: -13.931
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -14.117
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -277.830013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.830013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.323564 (E_RNA)
where:
Base-Base interactions energy: -193.152
where: short stacking energy: -74.934
Base-Backbone interact. energy: -0.586
local terms energy: -94.585613
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -26.125
flat angles P-C4'-P energy: -9.788
tors. eta vs tors. theta energy: -12.995
Dist. restrs. and SS energy: 10.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -500.412807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.412807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.541007 (E_RNA)
where:
Base-Base interactions energy: -361.168
where: short stacking energy: -152.166
Base-Backbone interact. energy: -0.044
local terms energy: -139.328576
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -15.410
tors. eta vs tors. theta energy: -37.815
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -441.656623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.656623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.188168 (E_RNA)
where:
Base-Base interactions energy: -319.123
where: short stacking energy: -120.491
Base-Backbone interact. energy: -0.385
local terms energy: -123.679394
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -25.431
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: 3, replica: 2
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -422.941881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.941881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.614354 (E_RNA)
where:
Base-Base interactions energy: -298.681
where: short stacking energy: -121.355
Base-Backbone interact. energy: -1.650
local terms energy: -129.283577
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -29.390
Dist. restrs. and SS energy: 6.672 (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: 7
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -440.293314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.293314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.362119 (E_RNA)
where:
Base-Base interactions energy: -324.820
where: short stacking energy: -120.270
Base-Backbone interact. energy: -1.737
local terms energy: -120.805264
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -25.557
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -28.067
Dist. restrs. and SS energy: 7.069 (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: 3
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -400.471781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.471781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.176186 (E_RNA)
where:
Base-Base interactions energy: -283.119
where: short stacking energy: -111.544
Base-Backbone interact. energy: 2.154
local terms energy: -121.686413
where:
bonds (distance) C4'-P energy: -27.255
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -24.460
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -345.494216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.494216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.294439 (E_RNA)
where:
Base-Base interactions energy: -236.543
where: short stacking energy: -92.768
Base-Backbone interact. energy: 1.399
local terms energy: -112.151118
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -23.922
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -16.563
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -299.403222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.403222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.057857 (E_RNA)
where:
Base-Base interactions energy: -201.346
where: short stacking energy: -86.995
Base-Backbone interact. energy: -0.771
local terms energy: -107.940968
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -27.056
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -18.688
Dist. restrs. and SS energy: 10.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -324.748867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.748867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.845579 (E_RNA)
where:
Base-Base interactions energy: -249.252
where: short stacking energy: -100.542
Base-Backbone interact. energy: 0.142
local terms energy: -76.735742
where:
bonds (distance) C4'-P energy: -12.391
bonds (distance) P-C4' energy: -17.933
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -4.598
tors. eta vs tors. theta energy: -23.764
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: 1, replica: 6
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -476.229837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.229837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.703157 (E_RNA)
where:
Base-Base interactions energy: -349.507
where: short stacking energy: -139.752
Base-Backbone interact. energy: -0.718
local terms energy: -127.477797
where:
bonds (distance) C4'-P energy: -24.759
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -27.141
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -26.800
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: 2, replica: 1
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -483.130080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.130080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.181134 (E_RNA)
where:
Base-Base interactions energy: -341.915
where: short stacking energy: -148.894
Base-Backbone interact. energy: -0.172
local terms energy: -141.093871
where:
bonds (distance) C4'-P energy: -26.881
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -25.880
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -39.281
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: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -446.006605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.006605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.671202 (E_RNA)
where:
Base-Base interactions energy: -329.199
where: short stacking energy: -122.029
Base-Backbone interact. energy: -0.002
local terms energy: -122.470291
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -26.791
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: 4, replica: 2
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -410.228814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.228814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.257751 (E_RNA)
where:
Base-Base interactions energy: -276.898
where: short stacking energy: -116.616
Base-Backbone interact. energy: -2.974
local terms energy: -134.386039
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -32.037
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -32.129
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -421.362376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.362376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.448739 (E_RNA)
where:
Base-Base interactions energy: -300.361
where: short stacking energy: -116.893
Base-Backbone interact. energy: 0.094
local terms energy: -122.181085
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -25.209
flat angles C4'-P-C4' energy: -26.281
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -29.363
Dist. restrs. and SS energy: 1.086 (S_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: 124
Temperature: 1.221429
Total energy: -374.651992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.651992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.783480 (E_RNA)
where:
Base-Base interactions energy: -257.897
where: short stacking energy: -99.194
Base-Backbone interact. energy: -1.084
local terms energy: -118.801895
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -21.611
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: 7, replica: 4
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -334.677219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.677219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.125971 (E_RNA)
where:
Base-Base interactions energy: -235.909
where: short stacking energy: -84.194
Base-Backbone interact. energy: 0.376
local terms energy: -101.592300
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -22.482
flat angles C4'-P-C4' energy: -22.999
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -16.472
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -302.977610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.977610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.412769 (E_RNA)
where:
Base-Base interactions energy: -223.486
where: short stacking energy: -87.295
Base-Backbone interact. energy: -0.948
local terms energy: -85.978787
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -16.120
tors. eta vs tors. theta energy: -17.299
Dist. restrs. and SS energy: 7.435 (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: 125
Temperature: 0.900000
Total energy: -463.720536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.720536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.191975 (E_RNA)
where:
Base-Base interactions energy: -328.200
where: short stacking energy: -128.554
Base-Backbone interact. energy: -0.296
local terms energy: -136.695597
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -31.029
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: 1
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -481.093775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.093775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.109567 (E_RNA)
where:
Base-Base interactions energy: -351.786
where: short stacking energy: -141.696
Base-Backbone interact. energy: -0.102
local terms energy: -129.221535
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -23.759
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -33.347
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -448.393133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.393133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.726253 (E_RNA)
where:
Base-Base interactions energy: -333.556
where: short stacking energy: -126.164
Base-Backbone interact. energy: -1.859
local terms energy: -121.310606
where:
bonds (distance) C4'-P energy: -14.108
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -32.724
Dist. restrs. and SS energy: 8.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -420.714684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.714684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.701717 (E_RNA)
where:
Base-Base interactions energy: -304.811
where: short stacking energy: -121.144
Base-Backbone interact. energy: 0.233
local terms energy: -119.123735
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -21.957
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -27.018
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -398.285246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.285246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.180420 (E_RNA)
where:
Base-Base interactions energy: -289.013
where: short stacking energy: -111.661
Base-Backbone interact. energy: -1.992
local terms energy: -115.175376
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -23.816
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -27.467
Dist. restrs. and SS energy: 7.895 (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: 4
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -362.799871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.799871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.839228 (E_RNA)
where:
Base-Base interactions energy: -261.567
where: short stacking energy: -89.649
Base-Backbone interact. energy: 1.449
local terms energy: -103.721584
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -21.685
flat angles P-C4'-P energy: -10.823
tors. eta vs tors. theta energy: -16.580
Dist. restrs. and SS energy: 1.039 (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: 8
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -340.486583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.486583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.807519 (E_RNA)
where:
Base-Base interactions energy: -242.299
where: short stacking energy: -103.767
Base-Backbone interact. energy: -1.525
local terms energy: -104.983522
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -22.041
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -21.192
Dist. restrs. and SS energy: 8.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -301.815557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.815557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.016381 (E_RNA)
where:
Base-Base interactions energy: -209.044
where: short stacking energy: -82.141
Base-Backbone interact. energy: 0.077
local terms energy: -100.049349
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -14.637
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -17.501
Dist. restrs. and SS energy: 7.201 (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: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -490.863216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.863216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.044066 (E_RNA)
where:
Base-Base interactions energy: -349.996
where: short stacking energy: -140.887
Base-Backbone interact. energy: -0.223
local terms energy: -140.825681
where:
bonds (distance) C4'-P energy: -26.734
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -38.278
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -448.425590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.425590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.862261 (E_RNA)
where:
Base-Base interactions energy: -328.196
where: short stacking energy: -130.597
Base-Backbone interact. energy: 0.778
local terms energy: -122.444775
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -22.627
flat angles C4'-P-C4' energy: -28.886
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -28.950
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: 3, replica: 7
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -448.679126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.679126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.812125 (E_RNA)
where:
Base-Base interactions energy: -321.582
where: short stacking energy: -117.365
Base-Backbone interact. energy: 0.300
local terms energy: -134.529347
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -24.969
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -29.541
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -428.297795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.297795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.580997 (E_RNA)
where:
Base-Base interactions energy: -304.678
where: short stacking energy: -127.030
Base-Backbone interact. energy: 2.756
local terms energy: -129.659122
where:
bonds (distance) C4'-P energy: -18.261
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -33.220
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -31.226
Dist. restrs. and SS energy: 3.283 (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: 2
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -393.254036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.254036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.931953 (E_RNA)
where:
Base-Base interactions energy: -278.860
where: short stacking energy: -106.428
Base-Backbone interact. energy: 0.537
local terms energy: -121.609122
where:
bonds (distance) C4'-P energy: -29.887
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -24.413
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -24.216
Dist. restrs. and SS energy: 6.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -375.328302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.685685 (E_RNA)
where:
Base-Base interactions energy: -261.691
where: short stacking energy: -96.056
Base-Backbone interact. energy: 0.042
local terms energy: -116.037053
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -24.079
flat angles P-C4'-P energy: -17.313
tors. eta vs tors. theta energy: -20.871
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -310.887940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.887940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.520865 (E_RNA)
where:
Base-Base interactions energy: -209.050
where: short stacking energy: -75.505
Base-Backbone interact. energy: -0.561
local terms energy: -106.910037
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -13.954
tors. eta vs tors. theta energy: -14.774
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -303.518805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.518805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.550469 (E_RNA)
where:
Base-Base interactions energy: -215.963
where: short stacking energy: -76.318
Base-Backbone interact. energy: -0.268
local terms energy: -92.319609
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -18.116
flat angles P-C4'-P energy: -3.988
tors. eta vs tors. theta energy: -17.653
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: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -492.194191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.194191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.335812 (E_RNA)
where:
Base-Base interactions energy: -350.266
where: short stacking energy: -148.352
Base-Backbone interact. energy: -0.037
local terms energy: -142.033306
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -35.169
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: 7
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -455.613466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.613466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.330736 (E_RNA)
where:
Base-Base interactions energy: -338.920
where: short stacking energy: -132.302
Base-Backbone interact. energy: 0.014
local terms energy: -124.424254
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -28.530
Dist. restrs. and SS energy: 7.717 (S_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: 127
Temperature: 1.028571
Total energy: -448.730387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.730387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.032544 (E_RNA)
where:
Base-Base interactions energy: -319.763
where: short stacking energy: -125.162
Base-Backbone interact. energy: -0.004
local terms energy: -130.265263
where:
bonds (distance) C4'-P energy: -29.579
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -24.856
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -33.966
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: 4, replica: 3
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -430.998279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.998279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.504434 (E_RNA)
where:
Base-Base interactions energy: -303.499
where: short stacking energy: -121.220
Base-Backbone interact. energy: -1.057
local terms energy: -128.948079
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -31.998
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: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -394.633845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.633845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.903109 (E_RNA)
where:
Base-Base interactions energy: -269.463
where: short stacking energy: -110.816
Base-Backbone interact. energy: -0.330
local terms energy: -132.110201
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -30.887
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -345.202073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.202073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.379027 (E_RNA)
where:
Base-Base interactions energy: -241.271
where: short stacking energy: -100.620
Base-Backbone interact. energy: 3.304
local terms energy: -111.411935
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -15.780
tors. eta vs tors. theta energy: -20.901
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: 7, replica: 5
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -327.781699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.781699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.544087 (E_RNA)
where:
Base-Base interactions energy: -234.656
where: short stacking energy: -93.145
Base-Backbone interact. energy: -2.740
local terms energy: -94.147477
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -11.629
tors. eta vs tors. theta energy: -13.247
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -315.648071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.648071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.482507 (E_RNA)
where:
Base-Base interactions energy: -219.187
where: short stacking energy: -81.979
Base-Backbone interact. energy: -1.658
local terms energy: -108.637364
where:
bonds (distance) C4'-P energy: -20.691
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -19.430
Dist. restrs. and SS energy: 13.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -484.114819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.114819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.629703 (E_RNA)
where:
Base-Base interactions energy: -336.867
where: short stacking energy: -142.825
Base-Backbone interact. energy: -0.142
local terms energy: -147.620906
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -37.668
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: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -452.436949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.436949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.026609 (E_RNA)
where:
Base-Base interactions energy: -339.548
where: short stacking energy: -128.336
Base-Backbone interact. energy: -1.814
local terms energy: -116.664525
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -25.293
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -30.447
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -444.717537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.717537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.670010 (E_RNA)
where:
Base-Base interactions energy: -328.980
where: short stacking energy: -134.808
Base-Backbone interact. energy: -0.167
local terms energy: -117.522329
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -23.468
flat angles P-C4'-P energy: -10.655
tors. eta vs tors. theta energy: -29.883
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -429.141004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.141004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.166300 (E_RNA)
where:
Base-Base interactions energy: -307.035
where: short stacking energy: -110.613
Base-Backbone interact. energy: -0.149
local terms energy: -122.982291
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -26.827
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -24.393
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: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -394.913709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.283995 (E_RNA)
where:
Base-Base interactions energy: -269.960
where: short stacking energy: -107.465
Base-Backbone interact. energy: -0.450
local terms energy: -131.225739
where:
bonds (distance) C4'-P energy: -28.231
bonds (distance) P-C4' energy: -34.419
flat angles C4'-P-C4' energy: -26.805
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -25.941
Dist. restrs. and SS energy: 6.370 (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: 4
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -338.180609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.180609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.102618 (E_RNA)
where:
Base-Base interactions energy: -222.752
where: short stacking energy: -98.256
Base-Backbone interact. energy: 1.822
local terms energy: -126.173141
where:
bonds (distance) C4'-P energy: -24.118
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -23.030
Dist. restrs. and SS energy: 8.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -325.342607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.342607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.636013 (E_RNA)
where:
Base-Base interactions energy: -225.790
where: short stacking energy: -86.804
Base-Backbone interact. energy: 0.147
local terms energy: -105.993437
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -25.099
flat angles C4'-P-C4' energy: -20.364
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -19.777
Dist. restrs. and SS energy: 6.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -315.683532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.683532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.822136 (E_RNA)
where:
Base-Base interactions energy: -210.203
where: short stacking energy: -80.129
Base-Backbone interact. energy: 0.945
local terms energy: -115.563657
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -19.445
Dist. restrs. and SS energy: 9.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -495.988374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.988374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.184616 (E_RNA)
where:
Base-Base interactions energy: -349.964
where: short stacking energy: -146.336
Base-Backbone interact. energy: -0.342
local terms energy: -145.878339
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -25.073
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -35.325
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -467.000851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.000851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.685995 (E_RNA)
where:
Base-Base interactions energy: -328.353
where: short stacking energy: -134.911
Base-Backbone interact. energy: -0.304
local terms energy: -140.029731
where:
bonds (distance) C4'-P energy: -31.247
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -29.961
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -437.893028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.893028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.603937 (E_RNA)
where:
Base-Base interactions energy: -323.478
where: short stacking energy: -122.738
Base-Backbone interact. energy: -1.958
local terms energy: -121.168640
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -19.215
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -25.617
Dist. restrs. and SS energy: 8.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -424.430074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.430074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.568828 (E_RNA)
where:
Base-Base interactions energy: -297.380
where: short stacking energy: -114.304
Base-Backbone interact. energy: -0.969
local terms energy: -128.345877
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -27.120
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -389.430243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.430243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.408677 (E_RNA)
where:
Base-Base interactions energy: -265.273
where: short stacking energy: -104.640
Base-Backbone interact. energy: -0.569
local terms energy: -128.596643
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -17.451
tors. eta vs tors. theta energy: -27.515
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -354.202822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.202822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.424016 (E_RNA)
where:
Base-Base interactions energy: -241.197
where: short stacking energy: -103.650
Base-Backbone interact. energy: -0.267
local terms energy: -116.959539
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -19.575
Dist. restrs. and SS energy: 4.221 (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: 8
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -315.721100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.721100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.556222 (E_RNA)
where:
Base-Base interactions energy: -219.015
where: short stacking energy: -68.311
Base-Backbone interact. energy: -0.931
local terms energy: -98.609823
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -14.567
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -14.293
Dist. restrs. and SS energy: 2.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -308.749098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.749098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.777777 (E_RNA)
where:
Base-Base interactions energy: -207.937
where: short stacking energy: -77.084
Base-Backbone interact. energy: -0.733
local terms energy: -103.107538
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -18.241
Dist. restrs. and SS energy: 3.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -477.688483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.196842 (E_RNA)
where:
Base-Base interactions energy: -347.705
where: short stacking energy: -142.239
Base-Backbone interact. energy: -0.456
local terms energy: -131.036006
where:
bonds (distance) C4'-P energy: -21.417
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -31.774
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -486.766770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.058960 (E_RNA)
where:
Base-Base interactions energy: -351.848
where: short stacking energy: -147.235
Base-Backbone interact. energy: -0.071
local terms energy: -135.140197
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -24.085
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -34.539
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: 130
Temperature: 1.028571
Total energy: -433.560620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.560620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.763132 (E_RNA)
where:
Base-Base interactions energy: -310.637
where: short stacking energy: -125.247
Base-Backbone interact. energy: -1.130
local terms energy: -125.068683
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -20.995
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -27.429
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -444.338509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.338509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.026313 (E_RNA)
where:
Base-Base interactions energy: -325.866
where: short stacking energy: -119.988
Base-Backbone interact. energy: -0.838
local terms energy: -127.323252
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -27.576
Dist. restrs. and SS energy: 9.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -331.971687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.971687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.705654 (E_RNA)
where:
Base-Base interactions energy: -224.952
where: short stacking energy: -94.761
Base-Backbone interact. energy: -1.446
local terms energy: -115.307660
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -28.136
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -17.481
Dist. restrs. and SS energy: 9.734 (S_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: 130
Temperature: 1.221429
Total energy: -340.983736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.983736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.669354 (E_RNA)
where:
Base-Base interactions energy: -245.904
where: short stacking energy: -96.808
Base-Backbone interact. energy: 1.478
local terms energy: -107.243891
where:
bonds (distance) C4'-P energy: -19.234
bonds (distance) P-C4' energy: -25.983
flat angles C4'-P-C4' energy: -20.708
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -20.259
Dist. restrs. and SS energy: 10.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -320.718024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.718024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.033546 (E_RNA)
where:
Base-Base interactions energy: -219.627
where: short stacking energy: -92.720
Base-Backbone interact. energy: -0.571
local terms energy: -107.835305
where:
bonds (distance) C4'-P energy: -18.410
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -17.838
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -19.362
Dist. restrs. and SS energy: 7.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -306.871467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.871467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.042961 (E_RNA)
where:
Base-Base interactions energy: -198.331
where: short stacking energy: -71.808
Base-Backbone interact. energy: -0.415
local terms energy: -119.296868
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -15.693
Dist. restrs. and SS energy: 11.171 (S_DIST_RNA)
chem. 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: -484.335428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.335428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.995197 (E_RNA)
where:
Base-Base interactions energy: -349.020
where: short stacking energy: -140.239
Base-Backbone interact. energy: -0.782
local terms energy: -136.193257
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -33.342
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: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -476.778467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.778467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.996038 (E_RNA)
where:
Base-Base interactions energy: -337.746
where: short stacking energy: -137.290
Base-Backbone interact. energy: -0.157
local terms energy: -139.093270
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -36.192
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -417.077805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.077805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.024302 (E_RNA)
where:
Base-Base interactions energy: -294.513
where: short stacking energy: -118.955
Base-Backbone interact. energy: -1.046
local terms energy: -123.655629
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -23.251
tors. eta vs tors. theta energy: -20.095
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -452.092915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.092915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.017994 (E_RNA)
where:
Base-Base interactions energy: -340.528
where: short stacking energy: -126.862
Base-Backbone interact. energy: -2.053
local terms energy: -121.436699
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -16.645
tors. eta vs tors. theta energy: -28.052
Dist. restrs. and SS energy: 11.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -331.279804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.279804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.651359 (E_RNA)
where:
Base-Base interactions energy: -226.492
where: short stacking energy: -87.125
Base-Backbone interact. energy: -0.394
local terms energy: -112.766180
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -20.220
Dist. restrs. and SS energy: 8.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -352.799823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.799823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.622646 (E_RNA)
where:
Base-Base interactions energy: -252.796
where: short stacking energy: -99.724
Base-Backbone interact. energy: -1.480
local terms energy: -103.347513
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -21.730
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -20.479
Dist. restrs. and SS energy: 4.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -308.638808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.638808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.790845 (E_RNA)
where:
Base-Base interactions energy: -224.944
where: short stacking energy: -85.170
Base-Backbone interact. energy: 0.633
local terms energy: -89.480389
where:
bonds (distance) C4'-P energy: -19.834
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -18.999
flat angles P-C4'-P energy: -9.106
tors. eta vs tors. theta energy: -14.778
Dist. restrs. and SS energy: 5.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -336.492740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.492740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.484683 (E_RNA)
where:
Base-Base interactions energy: -239.141
where: short stacking energy: -87.372
Base-Backbone interact. energy: -0.050
local terms energy: -98.294232
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -16.793
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -16.259
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -493.542134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.542134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.331592 (E_RNA)
where:
Base-Base interactions energy: -354.421
where: short stacking energy: -139.769
Base-Backbone interact. energy: -0.169
local terms energy: -139.741502
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -39.052
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -468.403024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.403024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.307752 (E_RNA)
where:
Base-Base interactions energy: -339.642
where: short stacking energy: -141.663
Base-Backbone interact. energy: -0.585
local terms energy: -130.081331
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -33.769
Dist. restrs. and SS energy: 1.905 (S_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: 132
Temperature: 1.028571
Total energy: -451.688638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.688638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.818124 (E_RNA)
where:
Base-Base interactions energy: -337.407
where: short stacking energy: -133.461
Base-Backbone interact. energy: -1.633
local terms energy: -121.778201
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -23.350
flat angles P-C4'-P energy: -17.848
tors. eta vs tors. theta energy: -31.528
Dist. restrs. and SS energy: 9.129 (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: 132
Temperature: 1.092857
Total energy: -410.459676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.459676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.217777 (E_RNA)
where:
Base-Base interactions energy: -286.352
where: short stacking energy: -108.947
Base-Backbone interact. energy: -1.575
local terms energy: -123.289919
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -25.239
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -13.036
tors. eta vs tors. theta energy: -25.967
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -369.297151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.297151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.075084 (E_RNA)
where:
Base-Base interactions energy: -254.073
where: short stacking energy: -94.370
Base-Backbone interact. energy: -0.480
local terms energy: -118.521970
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -21.885
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -17.055
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -344.967912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.967912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.985936 (E_RNA)
where:
Base-Base interactions energy: -231.488
where: short stacking energy: -100.274
Base-Backbone interact. energy: 0.057
local terms energy: -119.555699
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -26.545
flat angles P-C4'-P energy: -15.212
tors. eta vs tors. theta energy: -22.982
Dist. restrs. and SS energy: 6.018 (S_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: 132
Temperature: 1.285714
Total energy: -368.912787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.912787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.081532 (E_RNA)
where:
Base-Base interactions energy: -266.160
where: short stacking energy: -103.492
Base-Backbone interact. energy: -0.650
local terms energy: -107.271956
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -12.380
tors. eta vs tors. theta energy: -18.015
Dist. restrs. and SS energy: 5.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -306.338456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.338456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.956961 (E_RNA)
where:
Base-Base interactions energy: -213.912
where: short stacking energy: -72.813
Base-Backbone interact. energy: -0.996
local terms energy: -100.048672
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -13.537
Dist. restrs. and SS energy: 8.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -491.598463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.598463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.416374 (E_RNA)
where:
Base-Base interactions energy: -358.116
where: short stacking energy: -141.976
Base-Backbone interact. energy: -0.238
local terms energy: -134.062162
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -18.566
tors. eta vs tors. theta energy: -39.604
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: 2, replica: 7
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -456.730110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.730110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.149932 (E_RNA)
where:
Base-Base interactions energy: -336.856
where: short stacking energy: -124.584
Base-Backbone interact. energy: 0.911
local terms energy: -128.205270
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -24.260
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -28.769
Dist. restrs. and SS energy: 7.420 (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: 6
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -458.222232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.231130 (E_RNA)
where:
Base-Base interactions energy: -331.177
where: short stacking energy: -139.302
Base-Backbone interact. energy: -0.637
local terms energy: -128.416673
where:
bonds (distance) C4'-P energy: -21.359
bonds (distance) P-C4' energy: -22.103
flat angles C4'-P-C4' energy: -33.561
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -32.469
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -415.968566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.968566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.252093 (E_RNA)
where:
Base-Base interactions energy: -291.590
where: short stacking energy: -117.736
Base-Backbone interact. energy: 1.609
local terms energy: -127.271127
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -29.580
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: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -373.012794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.012794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.894514 (E_RNA)
where:
Base-Base interactions energy: -264.598
where: short stacking energy: -103.332
Base-Backbone interact. energy: -0.145
local terms energy: -111.151395
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -19.798
tors. eta vs tors. theta energy: -29.450
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -350.468143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.468143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.401234 (E_RNA)
where:
Base-Base interactions energy: -254.553
where: short stacking energy: -92.040
Base-Backbone interact. energy: 1.557
local terms energy: -101.404923
where:
bonds (distance) C4'-P energy: -18.893
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -11.422
Dist. restrs. and SS energy: 3.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -330.296442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.296442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.960709 (E_RNA)
where:
Base-Base interactions energy: -223.100
where: short stacking energy: -91.646
Base-Backbone interact. energy: -0.068
local terms energy: -110.793028
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -21.994
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -26.368
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. 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: -321.337536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.337536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.609287 (E_RNA)
where:
Base-Base interactions energy: -229.693
where: short stacking energy: -90.068
Base-Backbone interact. energy: -1.063
local terms energy: -99.852811
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -16.362
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: 1, replica: 1
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -491.980022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.980022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.066207 (E_RNA)
where:
Base-Base interactions energy: -350.409
where: short stacking energy: -140.381
Base-Backbone interact. energy: -0.093
local terms energy: -141.564137
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -28.195
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -35.987
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: 7
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -454.530712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.530712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.990685 (E_RNA)
where:
Base-Base interactions energy: -339.211
where: short stacking energy: -127.077
Base-Backbone interact. energy: -1.682
local terms energy: -122.097198
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -21.171
flat angles C4'-P-C4' energy: -27.110
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -30.242
Dist. restrs. and SS energy: 8.460 (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: 6
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -471.086717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.231260 (E_RNA)
where:
Base-Base interactions energy: -343.599
where: short stacking energy: -128.939
Base-Backbone interact. energy: -0.694
local terms energy: -128.937890
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -36.305
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -431.614325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.614325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.436881 (E_RNA)
where:
Base-Base interactions energy: -305.030
where: short stacking energy: -128.016
Base-Backbone interact. energy: -1.114
local terms energy: -126.293036
where:
bonds (distance) C4'-P energy: -22.985
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -25.088
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -27.152
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -371.467999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.467999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.796747 (E_RNA)
where:
Base-Base interactions energy: -267.957
where: short stacking energy: -118.503
Base-Backbone interact. energy: -0.780
local terms energy: -110.059237
where:
bonds (distance) C4'-P energy: -20.392
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -21.688
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -25.540
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -368.482909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.482909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.136347 (E_RNA)
where:
Base-Base interactions energy: -252.632
where: short stacking energy: -99.655
Base-Backbone interact. energy: -0.428
local terms energy: -120.077112
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -25.353
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -23.977
Dist. restrs. and SS energy: 4.653 (S_DIST_RNA)
chem. 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: -304.920868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.920868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.851371 (E_RNA)
where:
Base-Base interactions energy: -217.435
where: short stacking energy: -84.153
Base-Backbone interact. energy: -0.806
local terms energy: -92.308316
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -22.753
flat angles P-C4'-P energy: -9.766
tors. eta vs tors. theta energy: -13.614
Dist. restrs. and SS energy: 3.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -311.485505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.485505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.109286 (E_RNA)
where:
Base-Base interactions energy: -211.962
where: short stacking energy: -88.049
Base-Backbone interact. energy: -0.304
local terms energy: -109.843084
where:
bonds (distance) C4'-P energy: -28.480
bonds (distance) P-C4' energy: -21.769
flat angles C4'-P-C4' energy: -25.759
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -18.939
Dist. restrs. and SS energy: 10.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -489.169618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.169618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.443758 (E_RNA)
where:
Base-Base interactions energy: -344.706
where: short stacking energy: -144.940
Base-Backbone interact. energy: -0.107
local terms energy: -144.631152
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -39.877
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -485.580686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.580686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.454656 (E_RNA)
where:
Base-Base interactions energy: -352.720
where: short stacking energy: -149.633
Base-Backbone interact. energy: -0.528
local terms energy: -134.207276
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -29.925
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -33.098
Dist. restrs. and SS energy: 1.874 (S_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: 135
Temperature: 1.028571
Total energy: -443.217892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.217892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.116746 (E_RNA)
where:
Base-Base interactions energy: -324.750
where: short stacking energy: -123.657
Base-Backbone interact. energy: -0.851
local terms energy: -124.661554
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -23.900
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -30.774
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -407.706715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.706715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.957946 (E_RNA)
where:
Base-Base interactions energy: -300.079
where: short stacking energy: -130.089
Base-Backbone interact. energy: -0.529
local terms energy: -111.169701
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -18.215
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -23.766
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -363.699765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.699765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.198572 (E_RNA)
where:
Base-Base interactions energy: -256.655
where: short stacking energy: -89.584
Base-Backbone interact. energy: 1.533
local terms energy: -119.076943
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -21.236
Dist. restrs. and SS energy: 10.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -338.860606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.860606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.718460 (E_RNA)
where:
Base-Base interactions energy: -233.921
where: short stacking energy: -101.983
Base-Backbone interact. energy: -0.185
local terms energy: -108.611993
where:
bonds (distance) C4'-P energy: -20.796
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -25.219
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -17.385
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: 7, replica: 5
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -311.891687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.891687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.396320 (E_RNA)
where:
Base-Base interactions energy: -212.050
where: short stacking energy: -90.506
Base-Backbone interact. energy: -0.870
local terms energy: -107.476920
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -22.774
flat angles P-C4'-P energy: -16.040
tors. eta vs tors. theta energy: -14.284
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: 8, replica: 4
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -300.990658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.990658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.274996 (E_RNA)
where:
Base-Base interactions energy: -201.890
where: short stacking energy: -81.374
Base-Backbone interact. energy: -1.062
local terms energy: -104.407818
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -23.067
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -11.368
tors. eta vs tors. theta energy: -14.769
Dist. restrs. and SS energy: 6.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -486.257262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.257262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.864518 (E_RNA)
where:
Base-Base interactions energy: -345.983
where: short stacking energy: -145.701
Base-Backbone interact. energy: 0.813
local terms energy: -142.694594
where:
bonds (distance) C4'-P energy: -22.749
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -35.803
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -472.856420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.856420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.172049 (E_RNA)
where:
Base-Base interactions energy: -342.624
where: short stacking energy: -140.458
Base-Backbone interact. energy: -0.813
local terms energy: -129.734337
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -21.381
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -37.496
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -461.069395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.069395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.646389 (E_RNA)
where:
Base-Base interactions energy: -333.423
where: short stacking energy: -126.435
Base-Backbone interact. energy: -0.889
local terms energy: -135.334788
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -31.575
Dist. restrs. and SS energy: 8.577 (S_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: -421.243825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.343643 (E_RNA)
where:
Base-Base interactions energy: -288.022
where: short stacking energy: -117.579
Base-Backbone interact. energy: -0.079
local terms energy: -134.243083
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -28.078
flat angles P-C4'-P energy: -20.067
tors. eta vs tors. theta energy: -30.517
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -378.233098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.233098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.561231 (E_RNA)
where:
Base-Base interactions energy: -266.484
where: short stacking energy: -100.259
Base-Backbone interact. energy: 3.963
local terms energy: -117.040344
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -16.659
tors. eta vs tors. theta energy: -22.568
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -360.419078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.329827 (E_RNA)
where:
Base-Base interactions energy: -270.517
where: short stacking energy: -101.952
Base-Backbone interact. energy: -0.224
local terms energy: -92.588956
where:
bonds (distance) C4'-P energy: -19.788
bonds (distance) P-C4' energy: -19.152
flat angles C4'-P-C4' energy: -21.775
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -15.767
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -318.085301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.398743 (E_RNA)
where:
Base-Base interactions energy: -224.455
where: short stacking energy: -87.325
Base-Backbone interact. energy: -0.959
local terms energy: -104.450315
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -25.841
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -10.754
Dist. restrs. and SS energy: 8.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.466 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -318.599066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.599066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.684924 (E_RNA)
where:
Base-Base interactions energy: -229.769
where: short stacking energy: -105.672
Base-Backbone interact. energy: -0.408
local terms energy: -104.508212
where:
bonds (distance) C4'-P energy: -22.635
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -26.991
flat angles P-C4'-P energy: -8.989
tors. eta vs tors. theta energy: -21.308
Dist. restrs. and SS energy: 16.086 (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: 137
Temperature: 0.900000
Total energy: -489.379752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.039693 (E_RNA)
where:
Base-Base interactions energy: -353.411
where: short stacking energy: -150.920
Base-Backbone interact. energy: -1.024
local terms energy: -136.605062
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -33.365
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: 2, replica: 7
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -468.532950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.532950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.908101 (E_RNA)
where:
Base-Base interactions energy: -344.224
where: short stacking energy: -128.758
Base-Backbone interact. energy: -0.725
local terms energy: -133.802816
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -11.641
tors. eta vs tors. theta energy: -30.749
Dist. restrs. and SS energy: 9.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -479.119319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.119319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.306444 (E_RNA)
where:
Base-Base interactions energy: -340.168
where: short stacking energy: -135.173
Base-Backbone interact. energy: -0.780
local terms energy: -138.358902
where:
bonds (distance) C4'-P energy: -22.192
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -27.424
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -38.226
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -409.079246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.079246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.627752 (E_RNA)
where:
Base-Base interactions energy: -289.480
where: short stacking energy: -123.897
Base-Backbone interact. energy: -1.552
local terms energy: -123.109815
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -26.457
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -29.599
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -395.838906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.838906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.269590 (E_RNA)
where:
Base-Base interactions energy: -277.712
where: short stacking energy: -111.620
Base-Backbone interact. energy: -0.321
local terms energy: -118.237312
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -14.454
tors. eta vs tors. theta energy: -24.339
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -387.211528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.211528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.723717 (E_RNA)
where:
Base-Base interactions energy: -285.544
where: short stacking energy: -113.109
Base-Backbone interact. energy: 0.662
local terms energy: -104.841812
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -21.415
flat angles P-C4'-P energy: -11.581
tors. eta vs tors. theta energy: -24.176
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -330.405589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.405589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.714591 (E_RNA)
where:
Base-Base interactions energy: -236.896
where: short stacking energy: -93.833
Base-Backbone interact. energy: -1.636
local terms energy: -98.182931
where:
bonds (distance) C4'-P energy: -25.433
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -22.206
flat angles P-C4'-P energy: -5.116
tors. eta vs tors. theta energy: -19.169
Dist. restrs. and SS energy: 6.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -325.303293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.303293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.972667 (E_RNA)
where:
Base-Base interactions energy: -230.176
where: short stacking energy: -93.546
Base-Backbone interact. energy: -0.322
local terms energy: -104.474500
where:
bonds (distance) C4'-P energy: -14.631
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -23.318
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -22.689
Dist. restrs. and SS energy: 9.669 (S_DIST_RNA)
chem. 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: -484.872854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.872854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.524612 (E_RNA)
where:
Base-Base interactions energy: -352.184
where: short stacking energy: -140.899
Base-Backbone interact. energy: -0.689
local terms energy: -133.651517
where:
bonds (distance) C4'-P energy: -22.382
bonds (distance) P-C4' energy: -22.827
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -35.465
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -455.318840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.318840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.303096 (E_RNA)
where:
Base-Base interactions energy: -340.579
where: short stacking energy: -130.626
Base-Backbone interact. energy: -0.571
local terms energy: -125.153478
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -23.320
flat angles C4'-P-C4' energy: -25.267
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -30.747
Dist. restrs. and SS energy: 10.984 (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: 138
Temperature: 1.028571
Total energy: -479.085335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.085335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.807123 (E_RNA)
where:
Base-Base interactions energy: -344.187
where: short stacking energy: -148.460
Base-Backbone interact. energy: -0.646
local terms energy: -134.973907
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -40.805
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: 4, replica: 3
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -410.297856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.297856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.231434 (E_RNA)
where:
Base-Base interactions energy: -289.267
where: short stacking energy: -120.206
Base-Backbone interact. energy: -1.387
local terms energy: -127.136300
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -24.689
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -31.707
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -382.738276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.332982 (E_RNA)
where:
Base-Base interactions energy: -271.356
where: short stacking energy: -99.245
Base-Backbone interact. energy: -0.402
local terms energy: -111.575058
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -26.179
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -20.637
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -386.674784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.674784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.411255 (E_RNA)
where:
Base-Base interactions energy: -285.407
where: short stacking energy: -110.481
Base-Backbone interact. energy: -0.931
local terms energy: -106.072378
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -18.057
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -20.369
Dist. restrs. and SS energy: 5.736 (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: 138
Temperature: 1.285714
Total energy: -322.936064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.936064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.087323 (E_RNA)
where:
Base-Base interactions energy: -232.404
where: short stacking energy: -96.359
Base-Backbone interact. energy: -1.209
local terms energy: -94.474370
where:
bonds (distance) C4'-P energy: -15.028
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -21.209
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -18.494
Dist. restrs. and SS energy: 5.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -325.599856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.599856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.003929 (E_RNA)
where:
Base-Base interactions energy: -231.736
where: short stacking energy: -84.924
Base-Backbone interact. energy: -0.240
local terms energy: -102.248631
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -12.573
Dist. restrs. and SS energy: 8.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -489.566137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.566137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.766605 (E_RNA)
where:
Base-Base interactions energy: -344.804
where: short stacking energy: -145.974
Base-Backbone interact. energy: -0.506
local terms energy: -146.965378
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -23.269
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -36.715
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -460.663992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.663992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.633171 (E_RNA)
where:
Base-Base interactions energy: -333.106
where: short stacking energy: -128.014
Base-Backbone interact. energy: 0.668
local terms energy: -137.195685
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -29.499
Dist. restrs. and SS energy: 8.969 (S_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: 139
Temperature: 1.028571
Total energy: -482.969258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.969258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.272220 (E_RNA)
where:
Base-Base interactions energy: -330.911
where: short stacking energy: -136.163
Base-Backbone interact. energy: -0.066
local terms energy: -153.295305
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -41.126
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: 4, replica: 3
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -411.704848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.836021 (E_RNA)
where:
Base-Base interactions energy: -297.446
where: short stacking energy: -122.292
Base-Backbone interact. energy: -0.888
local terms energy: -118.166612
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -33.676
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -380.941700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.941700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.629980 (E_RNA)
where:
Base-Base interactions energy: -266.395
where: short stacking energy: -102.396
Base-Backbone interact. energy: -0.314
local terms energy: -114.921674
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -25.945
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -376.702453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.147973 (E_RNA)
where:
Base-Base interactions energy: -271.570
where: short stacking energy: -103.235
Base-Backbone interact. energy: -1.006
local terms energy: -111.571509
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -16.775
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -21.163
Dist. restrs. and SS energy: 7.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -324.364291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.364291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.146241 (E_RNA)
where:
Base-Base interactions energy: -225.208
where: short stacking energy: -96.108
Base-Backbone interact. energy: -0.299
local terms energy: -105.638697
where:
bonds (distance) C4'-P energy: -18.485
bonds (distance) P-C4' energy: -27.364
flat angles C4'-P-C4' energy: -20.413
flat angles P-C4'-P energy: -17.984
tors. eta vs tors. theta energy: -21.393
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: 8, replica: 5
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -304.708429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.708429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.973242 (E_RNA)
where:
Base-Base interactions energy: -223.604
where: short stacking energy: -89.633
Base-Backbone interact. energy: -0.733
local terms energy: -85.636785
where:
bonds (distance) C4'-P energy: -10.973
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -11.645
tors. eta vs tors. theta energy: -14.780
Dist. restrs. and SS energy: 5.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -490.570040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.570040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.406851 (E_RNA)
where:
Base-Base interactions energy: -347.739
where: short stacking energy: -142.111
Base-Backbone interact. energy: -1.493
local terms energy: -143.174592
where:
bonds (distance) C4'-P energy: -27.844
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -36.861
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: 2, replica: 7
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -464.028830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.028830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.884070 (E_RNA)
where:
Base-Base interactions energy: -341.350
where: short stacking energy: -132.415
Base-Backbone interact. energy: -0.976
local terms energy: -132.787906
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -28.373
flat angles C4'-P-C4' energy: -26.340
flat angles P-C4'-P energy: -17.732
tors. eta vs tors. theta energy: -31.151
Dist. restrs. and SS energy: 10.855 (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: 1
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -477.850704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.850704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.569181 (E_RNA)
where:
Base-Base interactions energy: -340.154
where: short stacking energy: -140.832
Base-Backbone interact. energy: -0.021
local terms energy: -139.394401
where:
bonds (distance) C4'-P energy: -23.538
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -35.159
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -414.466641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.030894 (E_RNA)
where:
Base-Base interactions energy: -282.325
where: short stacking energy: -116.328
Base-Backbone interact. energy: -1.291
local terms energy: -132.232888
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -29.490
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -395.275731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.275731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.883572 (E_RNA)
where:
Base-Base interactions energy: -272.247
where: short stacking energy: -99.812
Base-Backbone interact. energy: -1.155
local terms energy: -122.481275
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -12.656
tors. eta vs tors. theta energy: -24.540
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -386.854683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.854683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.097669 (E_RNA)
where:
Base-Base interactions energy: -261.481
where: short stacking energy: -100.721
Base-Backbone interact. energy: 0.906
local terms energy: -128.522148
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -22.150
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -356.193584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.193584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.294503 (E_RNA)
where:
Base-Base interactions energy: -248.812
where: short stacking energy: -104.267
Base-Backbone interact. energy: -0.211
local terms energy: -111.271771
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -25.458
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -24.677
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: 5
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -309.979304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.979304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.085881 (E_RNA)
where:
Base-Base interactions energy: -225.663
where: short stacking energy: -90.648
Base-Backbone interact. energy: 1.335
local terms energy: -92.273116
where:
bonds (distance) C4'-P energy: -22.957
bonds (distance) P-C4' energy: -21.399
flat angles C4'-P-C4' energy: -21.489
flat angles P-C4'-P energy: -11.711
tors. eta vs tors. theta energy: -14.716
Dist. restrs. and SS energy: 5.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -484.920477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.920477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.951913 (E_RNA)
where:
Base-Base interactions energy: -347.802
where: short stacking energy: -140.088
Base-Backbone interact. energy: -0.128
local terms energy: -140.732271
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -33.450
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -493.823721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.823721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.090225 (E_RNA)
where:
Base-Base interactions energy: -352.388
where: short stacking energy: -142.817
Base-Backbone interact. energy: -0.008
local terms energy: -142.693464
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -41.214
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: 7
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -463.209714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.209714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.020381 (E_RNA)
where:
Base-Base interactions energy: -342.526
where: short stacking energy: -132.044
Base-Backbone interact. energy: -1.546
local terms energy: -130.431458
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -26.061
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -31.626
Dist. restrs. and SS energy: 10.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -401.092033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.092033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.985399 (E_RNA)
where:
Base-Base interactions energy: -291.444
where: short stacking energy: -121.186
Base-Backbone interact. energy: -0.542
local terms energy: -113.907156
where:
bonds (distance) C4'-P energy: -12.047
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -28.382
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -372.143786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.143786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.760252 (E_RNA)
where:
Base-Base interactions energy: -276.074
where: short stacking energy: -102.723
Base-Backbone interact. energy: -0.810
local terms energy: -98.876500
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -15.997
flat angles C4'-P-C4' energy: -20.016
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -24.632
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -395.039687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.039687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.983699 (E_RNA)
where:
Base-Base interactions energy: -277.437
where: short stacking energy: -105.517
Base-Backbone interact. energy: -1.235
local terms energy: -119.312067
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -23.364
flat angles P-C4'-P energy: -17.225
tors. eta vs tors. theta energy: -20.378
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: 7, replica: 4
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -332.752921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.752921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.810181 (E_RNA)
where:
Base-Base interactions energy: -229.802
where: short stacking energy: -96.683
Base-Backbone interact. energy: 1.009
local terms energy: -113.189387
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -26.197
flat angles P-C4'-P energy: -8.928
tors. eta vs tors. theta energy: -20.690
Dist. restrs. and SS energy: 9.057 (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: 5
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -308.532379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.532379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.990428 (E_RNA)
where:
Base-Base interactions energy: -226.530
where: short stacking energy: -80.652
Base-Backbone interact. energy: -0.480
local terms energy: -83.226880
where:
bonds (distance) C4'-P energy: -20.169
bonds (distance) P-C4' energy: -23.408
flat angles C4'-P-C4' energy: -14.483
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -5.970
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -488.761614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.761614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.789637 (E_RNA)
where:
Base-Base interactions energy: -344.718
where: short stacking energy: -142.444
Base-Backbone interact. energy: -1.087
local terms energy: -145.158870
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -34.293
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -492.111863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.111863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.889973 (E_RNA)
where:
Base-Base interactions energy: -352.512
where: short stacking energy: -142.881
Base-Backbone interact. energy: -0.034
local terms energy: -141.343835
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -461.659434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.659434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.526616 (E_RNA)
where:
Base-Base interactions energy: -343.469
where: short stacking energy: -137.389
Base-Backbone interact. energy: -0.659
local terms energy: -128.394371
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -33.213
Dist. restrs. and SS energy: 9.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -387.405949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.405949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.992547 (E_RNA)
where:
Base-Base interactions energy: -276.205
where: short stacking energy: -117.345
Base-Backbone interact. energy: 0.979
local terms energy: -117.189886
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -21.231
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -25.605
Dist. restrs. and SS energy: 4.587 (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: 2
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -409.170425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.170425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.688616 (E_RNA)
where:
Base-Base interactions energy: -294.619
where: short stacking energy: -110.406
Base-Backbone interact. energy: -0.558
local terms energy: -117.511687
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -22.273
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -380.246839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.246839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.816738 (E_RNA)
where:
Base-Base interactions energy: -268.565
where: short stacking energy: -103.042
Base-Backbone interact. energy: -0.781
local terms energy: -113.470169
where:
bonds (distance) C4'-P energy: -20.822
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -24.076
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -26.795
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: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -305.847135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.847135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.264900 (E_RNA)
where:
Base-Base interactions energy: -219.001
where: short stacking energy: -86.530
Base-Backbone interact. energy: -1.238
local terms energy: -91.025607
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -23.017
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -8.553
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -311.079567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.079567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.353853 (E_RNA)
where:
Base-Base interactions energy: -216.246
where: short stacking energy: -95.162
Base-Backbone interact. energy: -0.586
local terms energy: -103.521905
where:
bonds (distance) C4'-P energy: -13.463
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -26.991
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -20.997
Dist. restrs. and SS energy: 9.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -484.367323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.367323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.101177 (E_RNA)
where:
Base-Base interactions energy: -355.292
where: short stacking energy: -142.738
Base-Backbone interact. energy: -0.497
local terms energy: -133.632649
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -31.974
Dist. restrs. and SS energy: 4.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -469.511622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.511622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.899723 (E_RNA)
where:
Base-Base interactions energy: -347.530
where: short stacking energy: -129.995
Base-Backbone interact. energy: -0.576
local terms energy: -132.296686
where:
bonds (distance) C4'-P energy: -20.221
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -32.560
Dist. restrs. and SS energy: 9.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -483.937852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.937852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.138271 (E_RNA)
where:
Base-Base interactions energy: -357.397
where: short stacking energy: -150.845
Base-Backbone interact. energy: -0.150
local terms energy: -128.590979
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -24.120
flat angles P-C4'-P energy: -16.078
tors. eta vs tors. theta energy: -35.279
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -402.997899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.997899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.658953 (E_RNA)
where:
Base-Base interactions energy: -299.196
where: short stacking energy: -106.470
Base-Backbone interact. energy: -1.236
local terms energy: -105.226843
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -24.908
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -23.441
Dist. restrs. and SS energy: 2.661 (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: 3
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -390.085273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.085273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.392977 (E_RNA)
where:
Base-Base interactions energy: -265.503
where: short stacking energy: -106.304
Base-Backbone interact. energy: -1.076
local terms energy: -124.874474
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -26.339
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -27.964
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -364.644211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.644211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.520884 (E_RNA)
where:
Base-Base interactions energy: -260.257
where: short stacking energy: -90.319
Base-Backbone interact. energy: -0.286
local terms energy: -104.978094
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -22.638
flat angles C4'-P-C4' energy: -18.758
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -15.900
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: 5
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -299.892192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.892192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.544558 (E_RNA)
where:
Base-Base interactions energy: -213.110
where: short stacking energy: -85.433
Base-Backbone interact. energy: -0.454
local terms energy: -96.980651
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -22.334
flat angles C4'-P-C4' energy: -23.579
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -12.084
Dist. restrs. and SS energy: 10.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -317.967900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.967900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.581180 (E_RNA)
where:
Base-Base interactions energy: -213.504
where: short stacking energy: -86.938
Base-Backbone interact. energy: -1.449
local terms energy: -109.628793
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -20.936
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -23.146
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -468.721909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.721909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.458461 (E_RNA)
where:
Base-Base interactions energy: -342.436
where: short stacking energy: -142.031
Base-Backbone interact. energy: -0.518
local terms energy: -130.733379
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -28.818
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -464.759161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.759161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.188601 (E_RNA)
where:
Base-Base interactions energy: -338.543
where: short stacking energy: -128.576
Base-Backbone interact. energy: -0.560
local terms energy: -134.085544
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -28.951
Dist. restrs. and SS energy: 8.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -486.850439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.850439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.261505 (E_RNA)
where:
Base-Base interactions energy: -334.792
where: short stacking energy: -133.371
Base-Backbone interact. energy: -0.031
local terms energy: -153.438776
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -38.701
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -407.580716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.580716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.862725 (E_RNA)
where:
Base-Base interactions energy: -288.563
where: short stacking energy: -108.526
Base-Backbone interact. energy: -1.493
local terms energy: -119.806526
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -29.287
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -378.271003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.389582 (E_RNA)
where:
Base-Base interactions energy: -257.932
where: short stacking energy: -102.621
Base-Backbone interact. energy: -1.771
local terms energy: -122.686265
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -26.227
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: 6, replica: 3
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -389.258492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.626007 (E_RNA)
where:
Base-Base interactions energy: -283.907
where: short stacking energy: -111.228
Base-Backbone interact. energy: 4.954
local terms energy: -110.672317
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -26.292
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -25.348
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -320.563205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.563205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.731705 (E_RNA)
where:
Base-Base interactions energy: -226.631
where: short stacking energy: -87.205
Base-Backbone interact. energy: -0.803
local terms energy: -98.992343
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -19.493
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -15.419
Dist. restrs. and SS energy: 5.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -300.408165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.408165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.789755 (E_RNA)
where:
Base-Base interactions energy: -222.562
where: short stacking energy: -88.601
Base-Backbone interact. energy: 6.851
local terms energy: -89.078781
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -19.616
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: -14.628
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -474.753148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.753148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.685309 (E_RNA)
where:
Base-Base interactions energy: -345.292
where: short stacking energy: -135.926
Base-Backbone interact. energy: -0.484
local terms energy: -134.741644
where:
bonds (distance) C4'-P energy: -29.440
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -15.324
tors. eta vs tors. theta energy: -32.729
Dist. restrs. and SS energy: 4.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -497.106747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.106747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.345038 (E_RNA)
where:
Base-Base interactions energy: -364.674
where: short stacking energy: -151.448
Base-Backbone interact. energy: -0.305
local terms energy: -133.366164
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -18.984
tors. eta vs tors. theta energy: -36.262
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: 3, replica: 7
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -468.215459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.215459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.978471 (E_RNA)
where:
Base-Base interactions energy: -340.254
where: short stacking energy: -125.572
Base-Backbone interact. energy: -0.638
local terms energy: -136.702436
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -30.679
Dist. restrs. and SS energy: 8.763 (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: 145
Temperature: 1.092857
Total energy: -414.625767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.625767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.467718 (E_RNA)
where:
Base-Base interactions energy: -294.072
where: short stacking energy: -104.249
Base-Backbone interact. energy: -0.831
local terms energy: -123.565033
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -27.256
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -366.266954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.266954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.139899 (E_RNA)
where:
Base-Base interactions energy: -258.030
where: short stacking energy: -96.436
Base-Backbone interact. energy: -0.735
local terms energy: -109.374608
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -24.247
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -18.077
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: 6, replica: 3
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -374.457424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.457424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.642816 (E_RNA)
where:
Base-Base interactions energy: -274.067
where: short stacking energy: -104.939
Base-Backbone interact. energy: 1.950
local terms energy: -104.334312
where:
bonds (distance) C4'-P energy: -21.250
bonds (distance) P-C4' energy: -20.100
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -23.777
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -329.797916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.797916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.057472 (E_RNA)
where:
Base-Base interactions energy: -239.657
where: short stacking energy: -93.020
Base-Backbone interact. energy: 0.515
local terms energy: -95.030875
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -23.296
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -17.670
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -318.620328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.620328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.960234 (E_RNA)
where:
Base-Base interactions energy: -228.820
where: short stacking energy: -95.490
Base-Backbone interact. energy: -0.433
local terms energy: -93.177985
where:
bonds (distance) C4'-P energy: -23.187
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -16.731
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -13.952
Dist. restrs. and SS energy: 3.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -505.112830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.112830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.892865 (E_RNA)
where:
Base-Base interactions energy: -354.197
where: short stacking energy: -146.694
Base-Backbone interact. energy: -0.188
local terms energy: -152.507865
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -31.846
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -41.735
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -470.464408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.464408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.350270 (E_RNA)
where:
Base-Base interactions energy: -349.605
where: short stacking energy: -141.906
Base-Backbone interact. energy: -0.466
local terms energy: -127.751645
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -29.720
Dist. restrs. and SS energy: 5.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -460.493133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.493133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.732121 (E_RNA)
where:
Base-Base interactions energy: -353.540
where: short stacking energy: -134.658
Base-Backbone interact. energy: 0.116
local terms energy: -119.708852
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -32.050
Dist. restrs. and SS energy: 12.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -404.409238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.409238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.153076 (E_RNA)
where:
Base-Base interactions energy: -295.797
where: short stacking energy: -112.812
Base-Backbone interact. energy: 0.355
local terms energy: -114.711465
where:
bonds (distance) C4'-P energy: -20.475
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -14.837
tors. eta vs tors. theta energy: -23.976
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: 5, replica: 8
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -369.181770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.181770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.907989 (E_RNA)
where:
Base-Base interactions energy: -270.862
where: short stacking energy: -97.163
Base-Backbone interact. energy: 0.362
local terms energy: -100.407672
where:
bonds (distance) C4'-P energy: -20.769
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -22.048
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -20.663
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -377.812352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.812352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.162879 (E_RNA)
where:
Base-Base interactions energy: -268.557
where: short stacking energy: -105.550
Base-Backbone interact. energy: 0.022
local terms energy: -110.609367
where:
bonds (distance) C4'-P energy: -19.391
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -20.916
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -26.692
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -325.898231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.898231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.594105 (E_RNA)
where:
Base-Base interactions energy: -225.881
where: short stacking energy: -83.498
Base-Backbone interact. energy: -0.836
local terms energy: -104.877174
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -16.377
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -335.089887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.089887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.715338 (E_RNA)
where:
Base-Base interactions energy: -243.812
where: short stacking energy: -93.537
Base-Backbone interact. energy: -0.372
local terms energy: -92.531949
where:
bonds (distance) C4'-P energy: -16.589
bonds (distance) P-C4' energy: -15.689
flat angles C4'-P-C4' energy: -20.043
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -21.116
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: 1, replica: 1
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -514.166656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.293251 (E_RNA)
where:
Base-Base interactions energy: -367.734
where: short stacking energy: -142.640
Base-Backbone interact. energy: -0.032
local terms energy: -147.527717
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -38.111
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: 6
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -466.104263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.104263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.895974 (E_RNA)
where:
Base-Base interactions energy: -340.717
where: short stacking energy: -139.398
Base-Backbone interact. energy: -1.040
local terms energy: -127.197549
where:
bonds (distance) C4'-P energy: -23.150
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -30.701
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -465.859126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.859126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.862869 (E_RNA)
where:
Base-Base interactions energy: -342.862
where: short stacking energy: -135.937
Base-Backbone interact. energy: 0.600
local terms energy: -135.600850
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -32.981
Dist. restrs. and SS energy: 12.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -383.501070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.912726 (E_RNA)
where:
Base-Base interactions energy: -272.032
where: short stacking energy: -100.179
Base-Backbone interact. energy: 1.177
local terms energy: -114.058200
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -19.068
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: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -393.263443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.263443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.231480 (E_RNA)
where:
Base-Base interactions energy: -278.469
where: short stacking energy: -106.856
Base-Backbone interact. energy: -1.426
local terms energy: -120.487547
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -22.904
flat angles C4'-P-C4' energy: -27.164
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -23.467
Dist. restrs. and SS energy: 6.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -387.649981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.427851 (E_RNA)
where:
Base-Base interactions energy: -287.149
where: short stacking energy: -120.715
Base-Backbone interact. energy: -0.400
local terms energy: -101.415623
where:
bonds (distance) C4'-P energy: -16.829
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -23.646
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -23.920
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -321.656955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.656955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.159874 (E_RNA)
where:
Base-Base interactions energy: -232.610
where: short stacking energy: -90.377
Base-Backbone interact. energy: -1.083
local terms energy: -95.466389
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -24.597
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -20.679
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: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -351.739528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.739528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.357214 (E_RNA)
where:
Base-Base interactions energy: -239.509
where: short stacking energy: -94.296
Base-Backbone interact. energy: -0.385
local terms energy: -116.463336
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -22.183
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -18.050
Dist. restrs. and SS energy: 4.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -502.770247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.770247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.033318 (E_RNA)
where:
Base-Base interactions energy: -364.028
where: short stacking energy: -148.745
Base-Backbone interact. energy: -0.457
local terms energy: -139.548341
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -25.122
flat angles C4'-P-C4' energy: -28.330
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -42.052
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: 6
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -471.189181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.189181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.015767 (E_RNA)
where:
Base-Base interactions energy: -342.460
where: short stacking energy: -140.912
Base-Backbone interact. energy: -1.939
local terms energy: -128.616114
where:
bonds (distance) C4'-P energy: -23.148
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -23.224
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -34.594
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: 3, replica: 7
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -476.505209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.505209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.785694 (E_RNA)
where:
Base-Base interactions energy: -362.577
where: short stacking energy: -137.357
Base-Backbone interact. energy: -0.671
local terms energy: -126.537351
where:
bonds (distance) C4'-P energy: -23.973
bonds (distance) P-C4' energy: -20.064
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -32.920
Dist. restrs. and SS energy: 13.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -380.770355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.770355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.714357 (E_RNA)
where:
Base-Base interactions energy: -264.874
where: short stacking energy: -97.943
Base-Backbone interact. energy: -0.064
local terms energy: -119.776307
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -24.902
Dist. restrs. and SS energy: 3.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -388.763397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.763397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.732285 (E_RNA)
where:
Base-Base interactions energy: -270.975
where: short stacking energy: -108.283
Base-Backbone interact. energy: -0.262
local terms energy: -118.494892
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -19.792
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -369.993872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.239990 (E_RNA)
where:
Base-Base interactions energy: -264.474
where: short stacking energy: -102.579
Base-Backbone interact. energy: 0.376
local terms energy: -112.141705
where:
bonds (distance) C4'-P energy: -27.240
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -23.088
flat angles P-C4'-P energy: -13.239
tors. eta vs tors. theta energy: -25.068
Dist. restrs. and SS energy: 6.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -365.677485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.677485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.227202 (E_RNA)
where:
Base-Base interactions energy: -259.219
where: short stacking energy: -100.982
Base-Backbone interact. energy: -1.967
local terms energy: -106.040716
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -17.265
tors. eta vs tors. theta energy: -18.028
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: 8, replica: 5
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -321.044726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.044726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.641658 (E_RNA)
where:
Base-Base interactions energy: -226.068
where: short stacking energy: -86.041
Base-Backbone interact. energy: -1.601
local terms energy: -101.972585
where:
bonds (distance) C4'-P energy: -12.740
bonds (distance) P-C4' energy: -32.518
flat angles C4'-P-C4' energy: -23.655
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -19.584
Dist. restrs. and SS energy: 8.597 (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: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -497.972479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.972479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.525573 (E_RNA)
where:
Base-Base interactions energy: -347.254
where: short stacking energy: -146.630
Base-Backbone interact. energy: -0.233
local terms energy: -152.162915
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -41.880
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -470.981290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.981290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.642555 (E_RNA)
where:
Base-Base interactions energy: -349.666
where: short stacking energy: -129.814
Base-Backbone interact. energy: -0.481
local terms energy: -130.495570
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -28.897
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -33.836
Dist. restrs. and SS energy: 9.661 (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: 6
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -459.571459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.571459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.749691 (E_RNA)
where:
Base-Base interactions energy: -326.013
where: short stacking energy: -134.132
Base-Backbone interact. energy: 1.040
local terms energy: -136.420487
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -31.910
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -389.446660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.446660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.612119 (E_RNA)
where:
Base-Base interactions energy: -277.994
where: short stacking energy: -117.666
Base-Backbone interact. energy: 1.153
local terms energy: -114.771449
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -25.213
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -24.145
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: 3
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -402.196474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.196474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.387603 (E_RNA)
where:
Base-Base interactions energy: -287.076
where: short stacking energy: -118.841
Base-Backbone interact. energy: -0.279
local terms energy: -116.802264
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -20.960
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -19.789
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -362.875488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.875488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.985773 (E_RNA)
where:
Base-Base interactions energy: -264.079
where: short stacking energy: -99.483
Base-Backbone interact. energy: -0.842
local terms energy: -102.064600
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -19.537
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -18.874
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -345.943733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.943733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.902093 (E_RNA)
where:
Base-Base interactions energy: -241.900
where: short stacking energy: -97.058
Base-Backbone interact. energy: -0.707
local terms energy: -107.622287
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -21.198
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -23.473
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -307.392801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.392801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.931518 (E_RNA)
where:
Base-Base interactions energy: -237.057
where: short stacking energy: -92.964
Base-Backbone interact. energy: 4.105
local terms energy: -79.979141
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -13.734
flat angles C4'-P-C4' energy: -19.998
flat angles P-C4'-P energy: -9.260
tors. eta vs tors. theta energy: -21.826
Dist. restrs. and SS energy: 5.539 (S_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: 150
Temperature: 0.900000
Total energy: -496.349114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.349114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.370654 (E_RNA)
where:
Base-Base interactions energy: -351.106
where: short stacking energy: -141.523
Base-Backbone interact. energy: -0.093
local terms energy: -146.171975
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -40.500
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -473.734320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.734320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.288661 (E_RNA)
where:
Base-Base interactions energy: -350.480
where: short stacking energy: -134.655
Base-Backbone interact. energy: -1.225
local terms energy: -132.583688
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -14.140
tors. eta vs tors. theta energy: -35.746
Dist. restrs. and SS energy: 10.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -454.442129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.442129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.510852 (E_RNA)
where:
Base-Base interactions energy: -329.096
where: short stacking energy: -132.737
Base-Backbone interact. energy: -0.634
local terms energy: -125.910506
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -28.857
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -408.457645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.457645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.787975 (E_RNA)
where:
Base-Base interactions energy: -285.517
where: short stacking energy: -112.734
Base-Backbone interact. energy: 0.141
local terms energy: -124.411864
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -23.406
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -31.517
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: 5, replica: 3
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -391.551081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.551081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.292619 (E_RNA)
where:
Base-Base interactions energy: -289.011
where: short stacking energy: -117.195
Base-Backbone interact. energy: -0.126
local terms energy: -103.932166
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -24.750
flat angles P-C4'-P energy: -12.166
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -394.989888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.989888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.135345 (E_RNA)
where:
Base-Base interactions energy: -289.588
where: short stacking energy: -101.091
Base-Backbone interact. energy: -0.724
local terms energy: -110.823563
where:
bonds (distance) C4'-P energy: -23.799
bonds (distance) P-C4' energy: -29.638
flat angles C4'-P-C4' energy: -23.534
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -17.593
Dist. restrs. and SS energy: 6.145 (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: 4
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -384.049243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.049243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.467872 (E_RNA)
where:
Base-Base interactions energy: -261.505
where: short stacking energy: -103.456
Base-Backbone interact. energy: -0.632
local terms energy: -123.719722
where:
bonds (distance) C4'-P energy: -25.562
bonds (distance) P-C4' energy: -23.023
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -26.361
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -311.718171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.718171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.708530 (E_RNA)
where:
Base-Base interactions energy: -227.296
where: short stacking energy: -89.376
Base-Backbone interact. energy: -0.747
local terms energy: -88.831132
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -23.457
flat angles C4'-P-C4' energy: -20.274
flat angles P-C4'-P energy: -6.970
tors. eta vs tors. theta energy: -16.342
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -500.104419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.104419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.217901 (E_RNA)
where:
Base-Base interactions energy: -365.170
where: short stacking energy: -147.895
Base-Backbone interact. energy: -0.014
local terms energy: -136.034328
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -37.189
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: 2, replica: 7
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -482.851497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.851497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.497985 (E_RNA)
where:
Base-Base interactions energy: -347.504
where: short stacking energy: -138.098
Base-Backbone interact. energy: -0.988
local terms energy: -144.005879
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -35.712
Dist. restrs. and SS energy: 9.646 (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: 6
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -462.517810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.517810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.911658 (E_RNA)
where:
Base-Base interactions energy: -348.864
where: short stacking energy: -137.069
Base-Backbone interact. energy: -0.735
local terms energy: -116.729619
where:
bonds (distance) C4'-P energy: -24.533
bonds (distance) P-C4' energy: -25.088
flat angles C4'-P-C4' energy: -28.314
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -29.282
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -398.337465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.337465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.035025 (E_RNA)
where:
Base-Base interactions energy: -281.412
where: short stacking energy: -104.720
Base-Backbone interact. energy: 0.049
local terms energy: -117.672007
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -22.385
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: 5, replica: 3
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -389.142690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.142690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.171390 (E_RNA)
where:
Base-Base interactions energy: -287.739
where: short stacking energy: -112.176
Base-Backbone interact. energy: -1.168
local terms energy: -104.264211
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -23.314
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -18.376
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -376.036282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.036282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.909851 (E_RNA)
where:
Base-Base interactions energy: -271.884
where: short stacking energy: -114.599
Base-Backbone interact. energy: -1.465
local terms energy: -112.560875
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -26.568
flat angles P-C4'-P energy: -20.862
tors. eta vs tors. theta energy: -26.694
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: 7, replica: 4
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -372.470956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.470956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.173333 (E_RNA)
where:
Base-Base interactions energy: -259.419
where: short stacking energy: -100.798
Base-Backbone interact. energy: -0.256
local terms energy: -113.829458
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -23.524
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -23.606
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -283.600647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.600647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.948402 (E_RNA)
where:
Base-Base interactions energy: -201.567
where: short stacking energy: -86.653
Base-Backbone interact. energy: -0.587
local terms energy: -96.795038
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -26.795
flat angles P-C4'-P energy: -6.478
tors. eta vs tors. theta energy: -19.281
Dist. restrs. and SS energy: 15.348 (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: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -511.731558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.731558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.680014 (E_RNA)
where:
Base-Base interactions energy: -361.997
where: short stacking energy: -149.312
Base-Backbone interact. energy: 2.945
local terms energy: -154.628590
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -37.953
Dist. restrs. and SS energy: 1.948 (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: 7
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -474.713790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.713790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.575562 (E_RNA)
where:
Base-Base interactions energy: -352.881
where: short stacking energy: -137.479
Base-Backbone interact. energy: 0.256
local terms energy: -132.950438
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -17.582
tors. eta vs tors. theta energy: -33.181
Dist. restrs. and SS energy: 10.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -466.960556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.960556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.096453 (E_RNA)
where:
Base-Base interactions energy: -341.187
where: short stacking energy: -138.042
Base-Backbone interact. energy: -0.335
local terms energy: -128.213934
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -401.786818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.786818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.963169 (E_RNA)
where:
Base-Base interactions energy: -285.394
where: short stacking energy: -110.857
Base-Backbone interact. energy: -0.200
local terms energy: -117.369318
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -21.579
flat angles C4'-P-C4' energy: -27.054
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -23.638
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -371.344392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.344392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.425740 (E_RNA)
where:
Base-Base interactions energy: -266.645
where: short stacking energy: -102.403
Base-Backbone interact. energy: 0.119
local terms energy: -108.899812
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -22.955
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -14.225
Dist. restrs. and SS energy: 4.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -377.512569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.512569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.122762 (E_RNA)
where:
Base-Base interactions energy: -282.964
where: short stacking energy: -115.172
Base-Backbone interact. energy: -0.847
local terms energy: -99.311417
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -24.136
Dist. restrs. and SS energy: 5.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -369.376579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.376579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.847987 (E_RNA)
where:
Base-Base interactions energy: -260.195
where: short stacking energy: -101.891
Base-Backbone interact. energy: 0.509
local terms energy: -111.162097
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -32.393
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: 8, replica: 5
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -290.943828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.943828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.653625 (E_RNA)
where:
Base-Base interactions energy: -200.353
where: short stacking energy: -82.216
Base-Backbone interact. energy: -0.697
local terms energy: -100.162434
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -23.305
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -17.211
Dist. restrs. and SS energy: 9.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -502.031514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.031514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.675985 (E_RNA)
where:
Base-Base interactions energy: -366.971
where: short stacking energy: -150.758
Base-Backbone interact. energy: -0.576
local terms energy: -136.128609
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -38.031
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -472.688626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.737355 (E_RNA)
where:
Base-Base interactions energy: -345.442
where: short stacking energy: -143.885
Base-Backbone interact. energy: -0.568
local terms energy: -131.794291
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -34.181
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -457.926785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.926785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.488335 (E_RNA)
where:
Base-Base interactions energy: -328.747
where: short stacking energy: -127.738
Base-Backbone interact. energy: -0.856
local terms energy: -137.885160
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -24.473
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -35.556
Dist. restrs. and SS energy: 9.562 (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: 3
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -394.407530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.407530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.063439 (E_RNA)
where:
Base-Base interactions energy: -286.246
where: short stacking energy: -113.739
Base-Backbone interact. energy: -0.755
local terms energy: -112.062521
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -19.617
flat angles C4'-P-C4' energy: -23.540
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -24.376
Dist. restrs. and SS energy: 4.656 (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: 8
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -383.236649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.236649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.094750 (E_RNA)
where:
Base-Base interactions energy: -273.009
where: short stacking energy: -103.194
Base-Backbone interact. energy: -1.263
local terms energy: -110.821940
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -25.606
flat angles C4'-P-C4' energy: -26.450
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -21.645
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: 4
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -400.535480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.535480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.845296 (E_RNA)
where:
Base-Base interactions energy: -289.645
where: short stacking energy: -116.860
Base-Backbone interact. energy: -0.088
local terms energy: -112.112294
where:
bonds (distance) C4'-P energy: -19.909
bonds (distance) P-C4' energy: -24.069
flat angles C4'-P-C4' energy: -23.939
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -25.504
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -346.936398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.936398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.491785 (E_RNA)
where:
Base-Base interactions energy: -255.358
where: short stacking energy: -94.844
Base-Backbone interact. energy: -1.733
local terms energy: -97.400522
where:
bonds (distance) C4'-P energy: -20.354
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -22.390
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -19.301
Dist. restrs. and SS energy: 7.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -304.585663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.585663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.820599 (E_RNA)
where:
Base-Base interactions energy: -212.270
where: short stacking energy: -89.457
Base-Backbone interact. energy: -0.119
local terms energy: -101.431884
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -14.194
tors. eta vs tors. theta energy: -17.503
Dist. restrs. and SS energy: 9.235 (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: 154
Temperature: 0.900000
Total energy: -512.080488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.080488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.532715 (E_RNA)
where:
Base-Base interactions energy: -367.702
where: short stacking energy: -144.635
Base-Backbone interact. energy: -0.106
local terms energy: -145.725054
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -25.705
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -40.257
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: 2, replica: 6
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -469.328014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.328014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.827498 (E_RNA)
where:
Base-Base interactions energy: -338.306
where: short stacking energy: -135.857
Base-Backbone interact. energy: -0.913
local terms energy: -133.068514
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -33.422
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -461.480738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.480738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.603384 (E_RNA)
where:
Base-Base interactions energy: -337.802
where: short stacking energy: -126.683
Base-Backbone interact. energy: -0.974
local terms energy: -132.489467
where:
bonds (distance) C4'-P energy: -28.092
bonds (distance) P-C4' energy: -21.132
flat angles C4'-P-C4' energy: -29.240
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -31.548
Dist. restrs. and SS energy: 9.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -410.368268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.368268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.978003 (E_RNA)
where:
Base-Base interactions energy: -298.024
where: short stacking energy: -119.677
Base-Backbone interact. energy: -1.098
local terms energy: -115.856334
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -26.154
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -22.651
Dist. restrs. and SS energy: 4.610 (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: 4
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -421.497949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.497949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.632973 (E_RNA)
where:
Base-Base interactions energy: -299.062
where: short stacking energy: -116.694
Base-Backbone interact. energy: -0.827
local terms energy: -123.606458
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -30.822
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -378.758193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.758193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.850032 (E_RNA)
where:
Base-Base interactions energy: -279.662
where: short stacking energy: -101.807
Base-Backbone interact. energy: -0.467
local terms energy: -100.721254
where:
bonds (distance) C4'-P energy: -9.651
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -12.601
tors. eta vs tors. theta energy: -24.252
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -343.333356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.333356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.145613 (E_RNA)
where:
Base-Base interactions energy: -246.084
where: short stacking energy: -96.492
Base-Backbone interact. energy: 0.031
local terms energy: -106.092928
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -22.598
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -18.951
Dist. restrs. and SS energy: 8.812 (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: 5
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -308.188629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.188629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.733725 (E_RNA)
where:
Base-Base interactions energy: -216.596
where: short stacking energy: -93.944
Base-Backbone interact. energy: 1.364
local terms energy: -102.502125
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -22.836
flat angles P-C4'-P energy: -13.093
tors. eta vs tors. theta energy: -22.419
Dist. restrs. and SS energy: 9.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -501.699082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.699082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.177752 (E_RNA)
where:
Base-Base interactions energy: -366.188
where: short stacking energy: -150.270
Base-Backbone interact. energy: -0.057
local terms energy: -136.932921
where:
bonds (distance) C4'-P energy: -20.405
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -42.782
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -456.587195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.587195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.304700 (E_RNA)
where:
Base-Base interactions energy: -325.567
where: short stacking energy: -129.718
Base-Backbone interact. energy: 0.231
local terms energy: -133.969058
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -24.689
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -30.659
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -473.019683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.019683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.140753 (E_RNA)
where:
Base-Base interactions energy: -343.127
where: short stacking energy: -127.450
Base-Backbone interact. energy: -1.289
local terms energy: -136.724439
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -30.709
Dist. restrs. and SS energy: 8.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -431.457754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.457754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.580240 (E_RNA)
where:
Base-Base interactions energy: -304.020
where: short stacking energy: -123.604
Base-Backbone interact. energy: -0.404
local terms energy: -128.580872
where:
bonds (distance) C4'-P energy: -23.965
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -13.820
tors. eta vs tors. theta energy: -29.482
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -411.785804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.785804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.620709 (E_RNA)
where:
Base-Base interactions energy: -301.295
where: short stacking energy: -124.823
Base-Backbone interact. energy: -0.344
local terms energy: -113.981562
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -28.294
Dist. restrs. and SS energy: 3.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -389.079512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.079512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.945393 (E_RNA)
where:
Base-Base interactions energy: -277.284
where: short stacking energy: -103.461
Base-Backbone interact. energy: -1.179
local terms energy: -112.482879
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -17.425
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -21.176
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: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -333.126144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.126144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.826234 (E_RNA)
where:
Base-Base interactions energy: -239.575
where: short stacking energy: -91.849
Base-Backbone interact. energy: -0.639
local terms energy: -97.611963
where:
bonds (distance) C4'-P energy: -17.838
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -21.968
Dist. restrs. and SS energy: 4.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -315.012763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.012763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.797692 (E_RNA)
where:
Base-Base interactions energy: -217.479
where: short stacking energy: -89.902
Base-Backbone interact. energy: -1.061
local terms energy: -107.646178
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -13.976
flat angles P-C4'-P energy: -16.836
tors. eta vs tors. theta energy: -19.162
Dist. restrs. and SS energy: 10.785 (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: 156
Temperature: 0.900000
Total energy: -468.141195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.141195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.614579 (E_RNA)
where:
Base-Base interactions energy: -340.193
where: short stacking energy: -129.300
Base-Backbone interact. energy: 0.326
local terms energy: -132.747562
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -29.301
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -474.332371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.332371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.006386 (E_RNA)
where:
Base-Base interactions energy: -337.923
where: short stacking energy: -144.078
Base-Backbone interact. energy: -0.453
local terms energy: -137.630751
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -34.803
Dist. restrs. and SS energy: 1.674 (S_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: 156
Temperature: 1.028571
Total energy: -467.535412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.535412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.346271 (E_RNA)
where:
Base-Base interactions energy: -341.901
where: short stacking energy: -132.386
Base-Backbone interact. energy: -3.093
local terms energy: -133.342988
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -32.279
Dist. restrs. and SS energy: 9.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -433.947363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.947363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.647998 (E_RNA)
where:
Base-Base interactions energy: -307.066
where: short stacking energy: -126.807
Base-Backbone interact. energy: -0.207
local terms energy: -130.368636
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -29.433
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -393.880169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.880169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.058212 (E_RNA)
where:
Base-Base interactions energy: -274.053
where: short stacking energy: -99.149
Base-Backbone interact. energy: -0.344
local terms energy: -120.660863
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -24.003
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: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -360.803652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.803652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.699532 (E_RNA)
where:
Base-Base interactions energy: -257.370
where: short stacking energy: -102.656
Base-Backbone interact. energy: -0.508
local terms energy: -103.821105
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -21.052
flat angles C4'-P-C4' energy: -23.640
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -18.795
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: 7, replica: 5
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -334.602899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.602899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.839888 (E_RNA)
where:
Base-Base interactions energy: -237.153
where: short stacking energy: -92.734
Base-Backbone interact. energy: -0.393
local terms energy: -103.293355
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -28.240
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -19.173
Dist. restrs. and SS energy: 6.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -336.731251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.731251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.248744 (E_RNA)
where:
Base-Base interactions energy: -240.237
where: short stacking energy: -97.851
Base-Backbone interact. energy: 0.083
local terms energy: -103.266358
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -21.307
flat angles P-C4'-P energy: -9.108
tors. eta vs tors. theta energy: -21.937
Dist. restrs. and SS energy: 6.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -469.967023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.967023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.079932 (E_RNA)
where:
Base-Base interactions energy: -342.091
where: short stacking energy: -130.751
Base-Backbone interact. energy: 0.254
local terms energy: -133.242807
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -29.336
Dist. restrs. and SS energy: 5.113 (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: 1
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -489.068119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.068119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.078862 (E_RNA)
where:
Base-Base interactions energy: -350.240
where: short stacking energy: -149.447
Base-Backbone interact. energy: -0.028
local terms energy: -141.811278
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -32.785
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: 3, replica: 7
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -463.508492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.508492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.169366 (E_RNA)
where:
Base-Base interactions energy: -340.568
where: short stacking energy: -129.105
Base-Backbone interact. energy: -0.268
local terms energy: -132.120226
where:
bonds (distance) C4'-P energy: -31.670
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -24.750
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -27.307
Dist. restrs. and SS energy: 8.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -450.678193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.678193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.700467 (E_RNA)
where:
Base-Base interactions energy: -322.879
where: short stacking energy: -131.121
Base-Backbone interact. energy: 0.534
local terms energy: -128.887760
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -24.777
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -34.474
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -411.217259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.217259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.823782 (E_RNA)
where:
Base-Base interactions energy: -287.418
where: short stacking energy: -105.778
Base-Backbone interact. energy: -0.535
local terms energy: -125.871005
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -23.628
Dist. restrs. and SS energy: 2.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -313.038367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.038367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.259304 (E_RNA)
where:
Base-Base interactions energy: -217.953
where: short stacking energy: -83.132
Base-Backbone interact. energy: 1.382
local terms energy: -103.689030
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -15.477
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -345.637962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.957481 (E_RNA)
where:
Base-Base interactions energy: -244.575
where: short stacking energy: -102.239
Base-Backbone interact. energy: -0.939
local terms energy: -102.443017
where:
bonds (distance) C4'-P energy: -23.011
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -21.108
flat angles P-C4'-P energy: -9.440
tors. eta vs tors. theta energy: -20.248
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -360.519572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.519572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.744713 (E_RNA)
where:
Base-Base interactions energy: -275.276
where: short stacking energy: -105.798
Base-Backbone interact. energy: 0.355
local terms energy: -92.224286
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -18.817
flat angles C4'-P-C4' energy: -19.540
flat angles P-C4'-P energy: -8.358
tors. eta vs tors. theta energy: -25.761
Dist. restrs. and SS energy: 6.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -502.772275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.772275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.295929 (E_RNA)
where:
Base-Base interactions energy: -358.393
where: short stacking energy: -148.666
Base-Backbone interact. energy: -0.282
local terms energy: -145.620879
where:
bonds (distance) C4'-P energy: -23.356
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -30.659
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -456.746597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.746597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.739943 (E_RNA)
where:
Base-Base interactions energy: -328.071
where: short stacking energy: -136.357
Base-Backbone interact. energy: 1.238
local terms energy: -133.906711
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: -32.374
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: 3, replica: 4
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -448.392791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.392791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.609899 (E_RNA)
where:
Base-Base interactions energy: -329.930
where: short stacking energy: -135.547
Base-Backbone interact. energy: -0.437
local terms energy: -118.298800
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -26.042
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -29.921
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -460.457023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.457023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.454891 (E_RNA)
where:
Base-Base interactions energy: -341.971
where: short stacking energy: -126.184
Base-Backbone interact. energy: -0.194
local terms energy: -127.289681
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -27.212
flat angles P-C4'-P energy: -15.254
tors. eta vs tors. theta energy: -32.365
Dist. restrs. and SS energy: 8.998 (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: 8
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -401.222172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.222172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.993148 (E_RNA)
where:
Base-Base interactions energy: -288.020
where: short stacking energy: -108.399
Base-Backbone interact. energy: -0.582
local terms energy: -114.391453
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -23.853
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -21.931
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: 6, replica: 5
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -331.075725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.075725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.055461 (E_RNA)
where:
Base-Base interactions energy: -242.146
where: short stacking energy: -92.913
Base-Backbone interact. energy: -0.694
local terms energy: -92.215613
where:
bonds (distance) C4'-P energy: -9.345
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -23.455
flat angles P-C4'-P energy: -12.355
tors. eta vs tors. theta energy: -24.004
Dist. restrs. and SS energy: 3.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -359.907405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.907405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.105136 (E_RNA)
where:
Base-Base interactions energy: -258.435
where: short stacking energy: -104.725
Base-Backbone interact. energy: -0.396
local terms energy: -106.274043
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -31.865
flat angles C4'-P-C4' energy: -21.427
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: -20.816
Dist. restrs. and SS energy: 5.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -365.629384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.629384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.543043 (E_RNA)
where:
Base-Base interactions energy: -255.427
where: short stacking energy: -109.319
Base-Backbone interact. energy: -0.145
local terms energy: -111.971566
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -19.837
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -27.521
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: 1, replica: 1
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -487.472350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.472350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.534010 (E_RNA)
where:
Base-Base interactions energy: -351.155
where: short stacking energy: -147.255
Base-Backbone interact. energy: -0.015
local terms energy: -137.364368
where:
bonds (distance) C4'-P energy: -31.823
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -24.571
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -35.684
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -463.474025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.474025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.494987 (E_RNA)
where:
Base-Base interactions energy: -329.982
where: short stacking energy: -133.453
Base-Backbone interact. energy: 1.564
local terms energy: -135.076782
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -33.317
Dist. restrs. and SS energy: 0.021 (S_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: 159
Temperature: 1.028571
Total energy: -450.264475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.002823 (E_RNA)
where:
Base-Base interactions energy: -328.413
where: short stacking energy: -132.746
Base-Backbone interact. energy: 0.874
local terms energy: -125.463921
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -30.305
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: 4, replica: 7
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -463.658992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.723041 (E_RNA)
where:
Base-Base interactions energy: -331.822
where: short stacking energy: -133.345
Base-Backbone interact. energy: -1.260
local terms energy: -138.641130
where:
bonds (distance) C4'-P energy: -29.208
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -36.065
Dist. restrs. and SS energy: 8.064 (S_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: 159
Temperature: 1.157143
Total energy: -394.545227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.545227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.405407 (E_RNA)
where:
Base-Base interactions energy: -274.233
where: short stacking energy: -105.948
Base-Backbone interact. energy: -0.687
local terms energy: -121.485804
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -27.730
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -22.031
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -362.029224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.029224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.965558 (E_RNA)
where:
Base-Base interactions energy: -269.121
where: short stacking energy: -102.638
Base-Backbone interact. energy: 0.308
local terms energy: -100.152071
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -16.818
flat angles P-C4'-P energy: -9.903
tors. eta vs tors. theta energy: -23.407
Dist. restrs. and SS energy: 6.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -310.192358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.192358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.496059 (E_RNA)
where:
Base-Base interactions energy: -228.031
where: short stacking energy: -85.918
Base-Backbone interact. energy: -1.577
local terms energy: -84.888533
where:
bonds (distance) C4'-P energy: -19.490
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -10.232
flat angles P-C4'-P energy: -11.735
tors. eta vs tors. theta energy: -11.983
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -336.626434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.626434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.847511 (E_RNA)
where:
Base-Base interactions energy: -229.284
where: short stacking energy: -95.449
Base-Backbone interact. energy: -0.615
local terms energy: -109.948313
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -20.561
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -467.823581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.823581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.905284 (E_RNA)
where:
Base-Base interactions energy: -331.461
where: short stacking energy: -130.373
Base-Backbone interact. energy: 0.806
local terms energy: -137.250602
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -33.709
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -479.940021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.940021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.411009 (E_RNA)
where:
Base-Base interactions energy: -351.844
where: short stacking energy: -152.630
Base-Backbone interact. energy: -0.035
local terms energy: -129.531603
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -34.750
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: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -458.383613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.383613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.675849 (E_RNA)
where:
Base-Base interactions energy: -331.106
where: short stacking energy: -128.791
Base-Backbone interact. energy: 0.665
local terms energy: -134.234585
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -34.609
Dist. restrs. and SS energy: 6.292 (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: 6
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -428.882073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.882073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.746733 (E_RNA)
where:
Base-Base interactions energy: -314.625
where: short stacking energy: -111.837
Base-Backbone interact. energy: -0.961
local terms energy: -115.418322
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -26.471
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -28.248
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -402.296411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.296411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.376164 (E_RNA)
where:
Base-Base interactions energy: -285.761
where: short stacking energy: -110.285
Base-Backbone interact. energy: 0.620
local terms energy: -118.235184
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -23.959
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -22.396
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: 2
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -375.428313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.428313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.293790 (E_RNA)
where:
Base-Base interactions energy: -270.924
where: short stacking energy: -102.847
Base-Backbone interact. energy: -0.671
local terms energy: -109.698768
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -19.752
Dist. restrs. and SS energy: 5.865 (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: 3
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -334.689534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.689534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.500538 (E_RNA)
where:
Base-Base interactions energy: -237.961
where: short stacking energy: -107.800
Base-Backbone interact. energy: -0.576
local terms energy: -101.190809
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -25.470
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -325.365827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.365827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.596516 (E_RNA)
where:
Base-Base interactions energy: -239.883
where: short stacking energy: -92.989
Base-Backbone interact. energy: -1.216
local terms energy: -93.144657
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -18.259
flat angles P-C4'-P energy: -15.797
tors. eta vs tors. theta energy: -16.851
Dist. restrs. and SS energy: 5.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.647 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -462.639380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.639380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.724294 (E_RNA)
where:
Base-Base interactions energy: -324.661
where: short stacking energy: -135.064
Base-Backbone interact. energy: -0.170
local terms energy: -137.937957
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -23.389
tors. eta vs tors. theta energy: -28.274
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -486.832717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.832717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.123477 (E_RNA)
where:
Base-Base interactions energy: -355.736
where: short stacking energy: -147.017
Base-Backbone interact. energy: -0.053
local terms energy: -132.334138
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -41.006
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: 3, replica: 7
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -471.340335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.340335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.330841 (E_RNA)
where:
Base-Base interactions energy: -341.225
where: short stacking energy: -136.477
Base-Backbone interact. energy: -1.444
local terms energy: -137.662321
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -28.201
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -37.571
Dist. restrs. and SS energy: 8.991 (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: 8
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -414.354418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.354418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.561469 (E_RNA)
where:
Base-Base interactions energy: -291.555
where: short stacking energy: -114.656
Base-Backbone interact. energy: 5.272
local terms energy: -129.277830
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -25.184
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: 5, replica: 6
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -422.816760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.816760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.118558 (E_RNA)
where:
Base-Base interactions energy: -300.366
where: short stacking energy: -121.118
Base-Backbone interact. energy: 0.443
local terms energy: -127.828069
where:
bonds (distance) C4'-P energy: -31.099
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -26.058
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -29.356
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.632 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -358.913442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.913442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.541066 (E_RNA)
where:
Base-Base interactions energy: -262.326
where: short stacking energy: -103.339
Base-Backbone interact. energy: 1.246
local terms energy: -105.460873
where:
bonds (distance) C4'-P energy: -17.524
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -26.067
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -18.183
Dist. restrs. and SS energy: 7.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -312.175162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.175162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.362279 (E_RNA)
where:
Base-Base interactions energy: -231.868
where: short stacking energy: -97.974
Base-Backbone interact. energy: -1.129
local terms energy: -85.365790
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -16.720
flat angles C4'-P-C4' energy: -23.518
flat angles P-C4'-P energy: -6.664
tors. eta vs tors. theta energy: -20.469
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -326.419631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.419631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.067931 (E_RNA)
where:
Base-Base interactions energy: -237.218
where: short stacking energy: -95.251
Base-Backbone interact. energy: -0.942
local terms energy: -94.907820
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -16.941
flat angles P-C4'-P energy: -14.270
tors. eta vs tors. theta energy: -16.626
Dist. restrs. and SS energy: 6.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -498.022397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.022397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.254219 (E_RNA)
where:
Base-Base interactions energy: -364.390
where: short stacking energy: -153.592
Base-Backbone interact. energy: -0.452
local terms energy: -134.412250
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -39.710
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: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -458.146663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.146663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.314438 (E_RNA)
where:
Base-Base interactions energy: -318.334
where: short stacking energy: -134.956
Base-Backbone interact. energy: -0.031
local terms energy: -139.949039
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -31.983
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -478.434555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.434555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.073670 (E_RNA)
where:
Base-Base interactions energy: -342.349
where: short stacking energy: -130.637
Base-Backbone interact. energy: -1.915
local terms energy: -142.809764
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -36.065
Dist. restrs. and SS energy: 8.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -402.320002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.320002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.470168 (E_RNA)
where:
Base-Base interactions energy: -280.230
where: short stacking energy: -105.521
Base-Backbone interact. energy: -0.880
local terms energy: -121.360179
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -27.121
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -23.529
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -408.170896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.170896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.031778 (E_RNA)
where:
Base-Base interactions energy: -298.213
where: short stacking energy: -110.367
Base-Backbone interact. energy: 0.140
local terms energy: -111.614940
where:
bonds (distance) C4'-P energy: -11.725
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -20.961
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -367.340740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.340740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.840223 (E_RNA)
where:
Base-Base interactions energy: -268.868
where: short stacking energy: -107.602
Base-Backbone interact. energy: -0.416
local terms energy: -107.555947
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -15.027
tors. eta vs tors. theta energy: -21.014
Dist. restrs. and SS energy: 9.499 (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: 5
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -299.893786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.163033 (E_RNA)
where:
Base-Base interactions energy: -226.250
where: short stacking energy: -94.212
Base-Backbone interact. energy: 2.227
local terms energy: -81.326306
where:
bonds (distance) C4'-P energy: -18.534
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -18.746
flat angles P-C4'-P energy: -10.664
tors. eta vs tors. theta energy: -15.229
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -317.491306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.491306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.076336 (E_RNA)
where:
Base-Base interactions energy: -215.470
where: short stacking energy: -82.444
Base-Backbone interact. energy: -0.412
local terms energy: -107.194013
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -23.082
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -21.253
Dist. restrs. and SS energy: 5.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -494.078759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.078759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.454028 (E_RNA)
where:
Base-Base interactions energy: -364.318
where: short stacking energy: -154.296
Base-Backbone interact. energy: -0.323
local terms energy: -130.813153
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -18.445
tors. eta vs tors. theta energy: -35.886
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -462.516352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.516352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.625009 (E_RNA)
where:
Base-Base interactions energy: -334.944
where: short stacking energy: -126.473
Base-Backbone interact. energy: -0.259
local terms energy: -134.421775
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -36.892
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: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -457.743858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.743858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.795584 (E_RNA)
where:
Base-Base interactions energy: -321.254
where: short stacking energy: -135.368
Base-Backbone interact. energy: 2.193
local terms energy: -138.734710
where:
bonds (distance) C4'-P energy: -28.901
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -27.314
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -36.389
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: 6
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -423.744692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.744692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.105225 (E_RNA)
where:
Base-Base interactions energy: -306.169
where: short stacking energy: -117.592
Base-Backbone interact. energy: 0.737
local terms energy: -118.673851
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -22.982
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -21.422
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -399.167070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.167070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.011277 (E_RNA)
where:
Base-Base interactions energy: -284.790
where: short stacking energy: -112.787
Base-Backbone interact. energy: -0.387
local terms energy: -114.833948
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -24.050
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -16.293
tors. eta vs tors. theta energy: -22.823
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -370.133037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.584206 (E_RNA)
where:
Base-Base interactions energy: -264.920
where: short stacking energy: -114.062
Base-Backbone interact. energy: -2.032
local terms energy: -108.012752
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -22.061
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -23.991
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -306.019618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.019618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.069373 (E_RNA)
where:
Base-Base interactions energy: -200.126
where: short stacking energy: -89.126
Base-Backbone interact. energy: -1.103
local terms energy: -110.840032
where:
bonds (distance) C4'-P energy: -10.470
bonds (distance) P-C4' energy: -33.109
flat angles C4'-P-C4' energy: -24.142
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -16.916
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -317.438918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.438918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.761473 (E_RNA)
where:
Base-Base interactions energy: -218.248
where: short stacking energy: -80.240
Base-Backbone interact. energy: -1.331
local terms energy: -108.062967
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -12.453
Dist. restrs. and SS energy: 9.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -477.494972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.494972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.388236 (E_RNA)
where:
Base-Base interactions energy: -348.033
where: short stacking energy: -139.355
Base-Backbone interact. energy: 0.076
local terms energy: -136.670516
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -32.231
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -493.727292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.727292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.241763 (E_RNA)
where:
Base-Base interactions energy: -360.065
where: short stacking energy: -140.407
Base-Backbone interact. energy: -0.016
local terms energy: -135.161572
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -16.767
tors. eta vs tors. theta energy: -34.886
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -458.282800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.282800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.595409 (E_RNA)
where:
Base-Base interactions energy: -325.391
where: short stacking energy: -128.679
Base-Backbone interact. energy: -0.082
local terms energy: -133.122436
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -20.251
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -35.762
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -424.851177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.851177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.204434 (E_RNA)
where:
Base-Base interactions energy: -311.500
where: short stacking energy: -120.866
Base-Backbone interact. energy: 0.242
local terms energy: -116.946249
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -29.809
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -395.105092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.105092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.232030 (E_RNA)
where:
Base-Base interactions energy: -281.864
where: short stacking energy: -109.278
Base-Backbone interact. energy: -1.500
local terms energy: -117.368727
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -23.195
Dist. restrs. and SS energy: 4.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -384.962711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.962711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.357610 (E_RNA)
where:
Base-Base interactions energy: -267.650
where: short stacking energy: -103.894
Base-Backbone interact. energy: -0.338
local terms energy: -122.369262
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -30.781
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -22.777
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -350.026379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.026379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.364418 (E_RNA)
where:
Base-Base interactions energy: -251.891
where: short stacking energy: -108.811
Base-Backbone interact. energy: -0.564
local terms energy: -101.355136
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -22.683
flat angles P-C4'-P energy: -9.798
tors. eta vs tors. theta energy: -19.417
Dist. restrs. and SS energy: 3.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -321.410311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.410311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.571725 (E_RNA)
where:
Base-Base interactions energy: -239.127
where: short stacking energy: -99.146
Base-Backbone interact. energy: -1.099
local terms energy: -89.346180
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -22.873
flat angles C4'-P-C4' energy: -21.299
flat angles P-C4'-P energy: -10.426
tors. eta vs tors. theta energy: -17.256
Dist. restrs. and SS energy: 8.161 (S_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: 165
Temperature: 0.900000
Total energy: -489.947361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.947361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.717735 (E_RNA)
where:
Base-Base interactions energy: -349.346
where: short stacking energy: -141.235
Base-Backbone interact. energy: -1.060
local terms energy: -148.393209
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -32.815
Dist. restrs. and SS energy: 8.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -499.300660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.300660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.872929 (E_RNA)
where:
Base-Base interactions energy: -370.090
where: short stacking energy: -154.275
Base-Backbone interact. energy: -0.139
local terms energy: -130.643806
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -18.004
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -41.540
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: 3, replica: 4
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -458.530326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.530326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.873265 (E_RNA)
where:
Base-Base interactions energy: -325.608
where: short stacking energy: -135.871
Base-Backbone interact. energy: -0.089
local terms energy: -133.175951
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -34.611
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -405.887225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.140640 (E_RNA)
where:
Base-Base interactions energy: -290.369
where: short stacking energy: -120.611
Base-Backbone interact. energy: -0.596
local terms energy: -122.608043
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -24.325
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -23.696
Dist. restrs. and SS energy: 7.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -434.392295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.392295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.279325 (E_RNA)
where:
Base-Base interactions energy: -312.221
where: short stacking energy: -132.086
Base-Backbone interact. energy: 1.388
local terms energy: -127.446260
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -30.986
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: 6, replica: 8
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -357.362821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.362821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.364169 (E_RNA)
where:
Base-Base interactions energy: -257.680
where: short stacking energy: -106.940
Base-Backbone interact. energy: -1.631
local terms energy: -100.052742
where:
bonds (distance) C4'-P energy: -22.680
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -6.980
tors. eta vs tors. theta energy: -26.044
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -316.579608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.579608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.009451 (E_RNA)
where:
Base-Base interactions energy: -236.972
where: short stacking energy: -97.613
Base-Backbone interact. energy: -0.394
local terms energy: -90.639039
where:
bonds (distance) C4'-P energy: -15.554
bonds (distance) P-C4' energy: -23.409
flat angles C4'-P-C4' energy: -23.078
flat angles P-C4'-P energy: -13.309
tors. eta vs tors. theta energy: -15.289
Dist. restrs. and SS energy: 9.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -333.959281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.959281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.128755 (E_RNA)
where:
Base-Base interactions energy: -233.800
where: short stacking energy: -97.748
Base-Backbone interact. energy: -0.767
local terms energy: -106.001557
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -22.232
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -23.536
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -501.827332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.827332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.246713 (E_RNA)
where:
Base-Base interactions energy: -366.785
where: short stacking energy: -148.370
Base-Backbone interact. energy: -0.010
local terms energy: -136.451094
where:
bonds (distance) C4'-P energy: -18.575
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -26.284
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -37.939
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: 166
Temperature: 0.964286
Total energy: -474.242564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.242564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.774119 (E_RNA)
where:
Base-Base interactions energy: -343.944
where: short stacking energy: -137.443
Base-Backbone interact. energy: -0.185
local terms energy: -138.644939
where:
bonds (distance) C4'-P energy: -28.545
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -27.527
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -34.692
Dist. restrs. and SS energy: 8.532 (S_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: 166
Temperature: 1.028571
Total energy: -468.148220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.148220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.497773 (E_RNA)
where:
Base-Base interactions energy: -326.081
where: short stacking energy: -138.129
Base-Backbone interact. energy: 0.701
local terms energy: -143.117214
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -29.081
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -34.676
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: 2
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -397.480517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.480517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.636209 (E_RNA)
where:
Base-Base interactions energy: -287.738
where: short stacking energy: -121.698
Base-Backbone interact. energy: -0.542
local terms energy: -112.356405
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -24.933
Dist. restrs. and SS energy: 3.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -420.437499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.437499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.619270 (E_RNA)
where:
Base-Base interactions energy: -317.085
where: short stacking energy: -124.654
Base-Backbone interact. energy: 1.431
local terms energy: -107.087382
where:
bonds (distance) C4'-P energy: -18.915
bonds (distance) P-C4' energy: -25.073
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -25.073
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -386.025238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.025238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.742804 (E_RNA)
where:
Base-Base interactions energy: -284.620
where: short stacking energy: -111.245
Base-Backbone interact. energy: -1.259
local terms energy: -101.864256
where:
bonds (distance) C4'-P energy: -18.907
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -24.933
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -338.177828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.177828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.879720 (E_RNA)
where:
Base-Base interactions energy: -242.932
where: short stacking energy: -92.194
Base-Backbone interact. energy: -0.935
local terms energy: -102.525486
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -21.996
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -16.393
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -311.060272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.060272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.346217 (E_RNA)
where:
Base-Base interactions energy: -219.956
where: short stacking energy: -87.378
Base-Backbone interact. energy: -1.687
local terms energy: -98.219196
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -27.971
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -15.393
Dist. restrs. and SS energy: 8.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -501.487080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.487080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.560457 (E_RNA)
where:
Base-Base interactions energy: -350.802
where: short stacking energy: -141.596
Base-Backbone interact. energy: -0.065
local terms energy: -151.693910
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -33.824
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -37.942
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: 7
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -484.261535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.261535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.742602 (E_RNA)
where:
Base-Base interactions energy: -353.720
where: short stacking energy: -138.750
Base-Backbone interact. energy: -1.402
local terms energy: -138.620925
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -32.247
Dist. restrs. and SS energy: 9.481 (S_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: 167
Temperature: 1.028571
Total energy: -462.218225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.218225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.271633 (E_RNA)
where:
Base-Base interactions energy: -334.182
where: short stacking energy: -146.377
Base-Backbone interact. energy: -0.020
local terms energy: -128.069231
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -34.452
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: 6
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -424.252296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.252296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.958000 (E_RNA)
where:
Base-Base interactions energy: -308.903
where: short stacking energy: -130.125
Base-Backbone interact. energy: -0.342
local terms energy: -118.977849
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -24.314
flat angles P-C4'-P energy: -17.813
tors. eta vs tors. theta energy: -31.681
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -375.377031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.377031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.347175 (E_RNA)
where:
Base-Base interactions energy: -274.997
where: short stacking energy: -108.129
Base-Backbone interact. energy: -1.799
local terms energy: -102.196248
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -24.709
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -22.722
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -378.667473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.667473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.782301 (E_RNA)
where:
Base-Base interactions energy: -269.886
where: short stacking energy: -99.916
Base-Backbone interact. energy: 0.022
local terms energy: -111.917489
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -19.666
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -310.507406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.507406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.983141 (E_RNA)
where:
Base-Base interactions energy: -224.347
where: short stacking energy: -83.664
Base-Backbone interact. energy: -0.851
local terms energy: -88.785498
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -22.454
flat angles C4'-P-C4' energy: -20.446
flat angles P-C4'-P energy: -7.793
tors. eta vs tors. theta energy: -15.426
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -348.315126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.315126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.781159 (E_RNA)
where:
Base-Base interactions energy: -233.145
where: short stacking energy: -88.044
Base-Backbone interact. energy: -1.505
local terms energy: -117.469504
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -26.103
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -23.648
Dist. restrs. and SS energy: 3.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -489.151361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.151361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.843810 (E_RNA)
where:
Base-Base interactions energy: -352.136
where: short stacking energy: -143.806
Base-Backbone interact. energy: -0.429
local terms energy: -138.278268
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -24.517
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -41.229
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -479.818127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.818127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.535190 (E_RNA)
where:
Base-Base interactions energy: -347.723
where: short stacking energy: -133.851
Base-Backbone interact. energy: 3.057
local terms energy: -142.869653
where:
bonds (distance) C4'-P energy: -33.074
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -34.807
Dist. restrs. and SS energy: 7.717 (S_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: 168
Temperature: 1.028571
Total energy: -457.551747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.247390 (E_RNA)
where:
Base-Base interactions energy: -327.024
where: short stacking energy: -142.320
Base-Backbone interact. energy: -0.654
local terms energy: -130.733151
where:
bonds (distance) C4'-P energy: -23.985
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -36.022
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -435.330009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.330009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.095448 (E_RNA)
where:
Base-Base interactions energy: -310.418
where: short stacking energy: -132.039
Base-Backbone interact. energy: -0.928
local terms energy: -127.125794
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -32.906
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -377.337243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.337243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.507868 (E_RNA)
where:
Base-Base interactions energy: -261.053
where: short stacking energy: -100.910
Base-Backbone interact. energy: -0.561
local terms energy: -118.893797
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -26.234
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -21.275
Dist. restrs. and SS energy: 3.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -351.316995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.316995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.785993 (E_RNA)
where:
Base-Base interactions energy: -258.175
where: short stacking energy: -95.772
Base-Backbone interact. energy: 1.122
local terms energy: -102.733980
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -20.202
flat angles C4'-P-C4' energy: -26.627
flat angles P-C4'-P energy: -14.364
tors. eta vs tors. theta energy: -14.176
Dist. restrs. and SS energy: 8.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -336.272453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.272453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.576741 (E_RNA)
where:
Base-Base interactions energy: -241.859
where: short stacking energy: -93.645
Base-Backbone interact. energy: -0.458
local terms energy: -101.259750
where:
bonds (distance) C4'-P energy: -22.475
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -15.651
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: 8, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -317.164820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.164820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.518899 (E_RNA)
where:
Base-Base interactions energy: -221.600
where: short stacking energy: -94.766
Base-Backbone interact. energy: -0.623
local terms energy: -103.810095
where:
bonds (distance) C4'-P energy: -22.586
bonds (distance) P-C4' energy: -24.463
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -20.661
Dist. restrs. and SS energy: 7.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -482.430849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.430849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.590729 (E_RNA)
where:
Base-Base interactions energy: -354.473
where: short stacking energy: -141.734
Base-Backbone interact. energy: -0.123
local terms energy: -128.994504
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -23.558
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -33.930
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: 2, replica: 4
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -473.430430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.430430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.574805 (E_RNA)
where:
Base-Base interactions energy: -330.531
where: short stacking energy: -141.549
Base-Backbone interact. energy: -0.275
local terms energy: -142.769142
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -33.621
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -481.716712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.716712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.602750 (E_RNA)
where:
Base-Base interactions energy: -362.212
where: short stacking energy: -148.405
Base-Backbone interact. energy: -0.355
local terms energy: -133.035780
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -19.315
tors. eta vs tors. theta energy: -37.017
Dist. restrs. and SS energy: 13.886 (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: 6
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -419.303261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.303261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.247024 (E_RNA)
where:
Base-Base interactions energy: -295.366
where: short stacking energy: -119.259
Base-Backbone interact. energy: -1.525
local terms energy: -125.355448
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -26.920
flat angles P-C4'-P energy: -18.890
tors. eta vs tors. theta energy: -26.293
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: 5, replica: 8
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -398.394653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.394653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.436249 (E_RNA)
where:
Base-Base interactions energy: -286.514
where: short stacking energy: -108.210
Base-Backbone interact. energy: -0.450
local terms energy: -114.472394
where:
bonds (distance) C4'-P energy: -32.105
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -19.445
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -26.954
Dist. restrs. and SS energy: 3.042 (S_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: 169
Temperature: 1.221429
Total energy: -345.582219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.582219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.416518 (E_RNA)
where:
Base-Base interactions energy: -238.330
where: short stacking energy: -92.090
Base-Backbone interact. energy: -1.346
local terms energy: -113.784991
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -21.039
Dist. restrs. and SS energy: 7.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -355.991808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.991808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.329689 (E_RNA)
where:
Base-Base interactions energy: -255.122
where: short stacking energy: -108.598
Base-Backbone interact. energy: -0.563
local terms energy: -108.644173
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -25.073
Dist. restrs. and SS energy: 8.338 (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: 169
Temperature: 1.350000
Total energy: -300.876468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.876468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.103571 (E_RNA)
where:
Base-Base interactions energy: -217.569
where: short stacking energy: -85.024
Base-Backbone interact. energy: 2.435
local terms energy: -93.969760
where:
bonds (distance) C4'-P energy: -19.200
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -21.172
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -10.386
Dist. restrs. and SS energy: 8.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -483.080882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.080882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.415911 (E_RNA)
where:
Base-Base interactions energy: -354.027
where: short stacking energy: -136.633
Base-Backbone interact. energy: 0.177
local terms energy: -130.565314
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -18.412
tors. eta vs tors. theta energy: -33.090
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -470.920872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.920872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.094211 (E_RNA)
where:
Base-Base interactions energy: -333.797
where: short stacking energy: -135.923
Base-Backbone interact. energy: -2.433
local terms energy: -134.864339
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -34.327
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -477.169779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.169779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.581627 (E_RNA)
where:
Base-Base interactions energy: -343.881
where: short stacking energy: -142.667
Base-Backbone interact. energy: -0.967
local terms energy: -146.785173
where:
bonds (distance) C4'-P energy: -23.105
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -38.896
Dist. restrs. and SS energy: 14.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -409.763115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.763115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.696451 (E_RNA)
where:
Base-Base interactions energy: -288.066
where: short stacking energy: -116.183
Base-Backbone interact. energy: -0.497
local terms energy: -124.435563
where:
bonds (distance) C4'-P energy: -20.490
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -24.629
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -397.194756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.194756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.196519 (E_RNA)
where:
Base-Base interactions energy: -289.733
where: short stacking energy: -111.674
Base-Backbone interact. energy: -0.638
local terms energy: -109.825913
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -23.158
flat angles C4'-P-C4' energy: -21.797
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -22.146
Dist. restrs. and SS energy: 3.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -328.678732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.678732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.424682 (E_RNA)
where:
Base-Base interactions energy: -228.386
where: short stacking energy: -83.709
Base-Backbone interact. energy: -0.090
local terms energy: -108.437842
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -32.350
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -14.440
Dist. restrs. and SS energy: 7.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -353.204598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.204598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.181383 (E_RNA)
where:
Base-Base interactions energy: -256.559
where: short stacking energy: -100.700
Base-Backbone interact. energy: 2.162
local terms energy: -104.784026
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -17.967
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -20.983
Dist. restrs. and SS energy: 5.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -317.092936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.092936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.999221 (E_RNA)
where:
Base-Base interactions energy: -222.023
where: short stacking energy: -86.615
Base-Backbone interact. energy: -1.355
local terms energy: -99.621981
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -15.407
flat angles C4'-P-C4' energy: -25.848
flat angles P-C4'-P energy: -10.454
tors. eta vs tors. theta energy: -21.531
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -485.245871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.245871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.343013 (E_RNA)
where:
Base-Base interactions energy: -352.266
where: short stacking energy: -144.270
Base-Backbone interact. energy: -0.553
local terms energy: -133.523288
where:
bonds (distance) C4'-P energy: -20.985
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -33.094
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: 2, replica: 7
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -486.734506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.734506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.512497 (E_RNA)
where:
Base-Base interactions energy: -346.431
where: short stacking energy: -141.128
Base-Backbone interact. energy: -1.170
local terms energy: -150.910896
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -38.944
Dist. restrs. and SS energy: 11.778 (S_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: 171
Temperature: 1.028571
Total energy: -474.981170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.981170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.144111 (E_RNA)
where:
Base-Base interactions energy: -345.250
where: short stacking energy: -138.286
Base-Backbone interact. energy: -0.287
local terms energy: -129.796433
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -36.784
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -417.238211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.238211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.941794 (E_RNA)
where:
Base-Base interactions energy: -298.022
where: short stacking energy: -118.248
Base-Backbone interact. energy: -0.261
local terms energy: -120.976346
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -17.774
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -29.217
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -413.157356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.157356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.702822 (E_RNA)
where:
Base-Base interactions energy: -291.138
where: short stacking energy: -112.768
Base-Backbone interact. energy: -0.891
local terms energy: -124.673026
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -26.738
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -26.146
Dist. restrs. and SS energy: 3.545 (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: 171
Temperature: 1.221429
Total energy: -355.968104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.968104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.703742 (E_RNA)
where:
Base-Base interactions energy: -249.775
where: short stacking energy: -101.324
Base-Backbone interact. energy: 1.268
local terms energy: -113.651810
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -17.507
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -339.696216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.696216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.941055 (E_RNA)
where:
Base-Base interactions energy: -237.174
where: short stacking energy: -96.911
Base-Backbone interact. energy: -2.424
local terms energy: -107.527770
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -25.915
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -14.206
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -317.513040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.513040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.132667 (E_RNA)
where:
Base-Base interactions energy: -217.681
where: short stacking energy: -80.677
Base-Backbone interact. energy: -1.396
local terms energy: -103.054877
where:
bonds (distance) C4'-P energy: -21.637
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -18.509
tors. eta vs tors. theta energy: -18.044
Dist. restrs. and SS energy: 4.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -492.401450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.401450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.157458 (E_RNA)
where:
Base-Base interactions energy: -355.360
where: short stacking energy: -139.757
Base-Backbone interact. energy: -1.034
local terms energy: -145.330331
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -33.145
Dist. restrs. and SS energy: 8.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -489.699775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.699775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.496963 (E_RNA)
where:
Base-Base interactions energy: -347.891
where: short stacking energy: -141.485
Base-Backbone interact. energy: 1.975
local terms energy: -145.580477
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -35.898
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -459.648104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.648104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.364564 (E_RNA)
where:
Base-Base interactions energy: -331.050
where: short stacking energy: -132.602
Base-Backbone interact. energy: -0.199
local terms energy: -129.115199
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -23.907
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -32.597
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -403.414760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.414760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.019606 (E_RNA)
where:
Base-Base interactions energy: -279.360
where: short stacking energy: -109.295
Base-Backbone interact. energy: -0.157
local terms energy: -126.503424
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -24.185
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -412.874358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.874358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.169638 (E_RNA)
where:
Base-Base interactions energy: -312.766
where: short stacking energy: -115.218
Base-Backbone interact. energy: 5.025
local terms energy: -107.185759
where:
bonds (distance) C4'-P energy: -18.443
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -22.558
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -22.059
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -345.144569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.144569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.521799 (E_RNA)
where:
Base-Base interactions energy: -241.639
where: short stacking energy: -86.160
Base-Backbone interact. energy: 2.417
local terms energy: -108.299526
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -18.506
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -18.145
tors. eta vs tors. theta energy: -22.287
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -326.284123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.976805 (E_RNA)
where:
Base-Base interactions energy: -244.591
where: short stacking energy: -97.866
Base-Backbone interact. energy: 0.457
local terms energy: -85.841953
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -14.768
flat angles P-C4'-P energy: -15.226
tors. eta vs tors. theta energy: -10.442
Dist. restrs. and SS energy: 3.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -322.995589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.995589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.304999 (E_RNA)
where:
Base-Base interactions energy: -224.159
where: short stacking energy: -96.651
Base-Backbone interact. energy: -0.636
local terms energy: -107.951162
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -17.462
flat angles C4'-P-C4' energy: -24.788
flat angles P-C4'-P energy: -23.006
tors. eta vs tors. theta energy: -17.371
Dist. restrs. and SS energy: 9.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -483.896762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.896762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.425836 (E_RNA)
where:
Base-Base interactions energy: -348.588
where: short stacking energy: -138.416
Base-Backbone interact. energy: -1.965
local terms energy: -141.998682
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -32.659
Dist. restrs. and SS energy: 8.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -481.697443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.697443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.965523 (E_RNA)
where:
Base-Base interactions energy: -351.040
where: short stacking energy: -150.251
Base-Backbone interact. energy: 1.981
local terms energy: -133.905850
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -33.460
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: 3, replica: 4
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -466.965842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.965842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.252496 (E_RNA)
where:
Base-Base interactions energy: -331.462
where: short stacking energy: -142.058
Base-Backbone interact. energy: 0.453
local terms energy: -136.243403
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -36.203
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -423.477328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.477328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.456272 (E_RNA)
where:
Base-Base interactions energy: -303.213
where: short stacking energy: -123.095
Base-Backbone interact. energy: 3.154
local terms energy: -124.397075
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -26.871
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -372.312469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.312469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.728721 (E_RNA)
where:
Base-Base interactions energy: -262.327
where: short stacking energy: -103.887
Base-Backbone interact. energy: 2.731
local terms energy: -123.133442
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -34.275
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -19.419
Dist. restrs. and SS energy: 10.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -350.527490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.527490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.042726 (E_RNA)
where:
Base-Base interactions energy: -234.036
where: short stacking energy: -93.401
Base-Backbone interact. energy: -0.315
local terms energy: -121.691850
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -24.025
Dist. restrs. and SS energy: 5.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -343.116366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.116366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.873306 (E_RNA)
where:
Base-Base interactions energy: -250.576
where: short stacking energy: -88.909
Base-Backbone interact. energy: -0.985
local terms energy: -93.312913
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -14.193
flat angles C4'-P-C4' energy: -24.693
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -13.070
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -329.739931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.943315 (E_RNA)
where:
Base-Base interactions energy: -231.344
where: short stacking energy: -85.534
Base-Backbone interact. energy: -0.267
local terms energy: -100.670378
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -25.158
flat angles P-C4'-P energy: -5.111
tors. eta vs tors. theta energy: -15.795
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -493.110350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.110350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.412231 (E_RNA)
where:
Base-Base interactions energy: -356.991
where: short stacking energy: -129.460
Base-Backbone interact. energy: -1.132
local terms energy: -142.289336
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 7.302 (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: 1
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -486.728090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.728090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.083593 (E_RNA)
where:
Base-Base interactions energy: -356.234
where: short stacking energy: -139.437
Base-Backbone interact. energy: -0.503
local terms energy: -131.346497
where:
bonds (distance) C4'-P energy: -32.573
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -29.688
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -459.459061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.459061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.927802 (E_RNA)
where:
Base-Base interactions energy: -328.040
where: short stacking energy: -139.686
Base-Backbone interact. energy: -0.096
local terms energy: -131.792046
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -38.868
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -422.795300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.795300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.650583 (E_RNA)
where:
Base-Base interactions energy: -313.697
where: short stacking energy: -126.972
Base-Backbone interact. energy: 2.426
local terms energy: -115.379061
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -22.126
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -28.058
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -374.969652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.969652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.845464 (E_RNA)
where:
Base-Base interactions energy: -267.948
where: short stacking energy: -109.367
Base-Backbone interact. energy: -0.678
local terms energy: -111.219465
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -21.900
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -357.922632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.922632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.920613 (E_RNA)
where:
Base-Base interactions energy: -254.691
where: short stacking energy: -98.538
Base-Backbone interact. energy: -3.104
local terms energy: -101.126404
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -21.755
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -16.197
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -343.727028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.727028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.185373 (E_RNA)
where:
Base-Base interactions energy: -248.594
where: short stacking energy: -90.930
Base-Backbone interact. energy: -0.629
local terms energy: -97.961470
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -18.195
tors. eta vs tors. theta energy: -16.951
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -328.314143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.314143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.783147 (E_RNA)
where:
Base-Base interactions energy: -242.142
where: short stacking energy: -99.351
Base-Backbone interact. energy: -1.145
local terms energy: -88.496090
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -9.419
flat angles C4'-P-C4' energy: -23.430
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -20.302
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -483.741977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.741977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.866800 (E_RNA)
where:
Base-Base interactions energy: -352.667
where: short stacking energy: -129.799
Base-Backbone interact. energy: 0.525
local terms energy: -138.725092
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -31.504
Dist. restrs. and SS energy: 7.125 (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: 1
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -470.314493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.314493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.296619 (E_RNA)
where:
Base-Base interactions energy: -346.925
where: short stacking energy: -142.238
Base-Backbone interact. energy: -0.133
local terms energy: -124.239024
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -35.916
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -454.385182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.385182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.459319 (E_RNA)
where:
Base-Base interactions energy: -326.848
where: short stacking energy: -134.487
Base-Backbone interact. energy: -0.033
local terms energy: -127.681643
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -23.691
flat angles P-C4'-P energy: -15.797
tors. eta vs tors. theta energy: -33.560
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -376.271892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.271892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.263196 (E_RNA)
where:
Base-Base interactions energy: -265.605
where: short stacking energy: -119.342
Base-Backbone interact. energy: 0.970
local terms energy: -120.628825
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -22.377
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -24.558
Dist. restrs. and SS energy: 8.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -398.331881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.331881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.128216 (E_RNA)
where:
Base-Base interactions energy: -286.916
where: short stacking energy: -115.458
Base-Backbone interact. energy: -0.958
local terms energy: -113.254474
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -24.401
flat angles P-C4'-P energy: -5.915
tors. eta vs tors. theta energy: -26.922
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: 8
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -358.198524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.198524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.846586 (E_RNA)
where:
Base-Base interactions energy: -254.090
where: short stacking energy: -90.878
Base-Backbone interact. energy: -0.239
local terms energy: -108.517305
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -24.869
flat angles P-C4'-P energy: -12.276
tors. eta vs tors. theta energy: -17.543
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -361.297783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.297783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.954665 (E_RNA)
where:
Base-Base interactions energy: -260.684
where: short stacking energy: -101.876
Base-Backbone interact. energy: -1.155
local terms energy: -102.115640
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -21.910
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -13.636
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: 3
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -312.523807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.523807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.611826 (E_RNA)
where:
Base-Base interactions energy: -225.240
where: short stacking energy: -81.187
Base-Backbone interact. energy: 0.621
local terms energy: -89.993219
where:
bonds (distance) C4'-P energy: -10.946
bonds (distance) P-C4' energy: -29.069
flat angles C4'-P-C4' energy: -23.070
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -7.176
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: 1, replica: 1
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -503.650910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.168070 (E_RNA)
where:
Base-Base interactions energy: -368.378
where: short stacking energy: -149.195
Base-Backbone interact. energy: -0.053
local terms energy: -136.736692
where:
bonds (distance) C4'-P energy: -17.891
bonds (distance) P-C4' energy: -31.834
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -36.573
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: 2, replica: 7
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -488.030914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.030914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.151192 (E_RNA)
where:
Base-Base interactions energy: -351.309
where: short stacking energy: -142.184
Base-Backbone interact. energy: -0.966
local terms energy: -142.876549
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -38.009
Dist. restrs. and SS energy: 7.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -446.091659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.091659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.201082 (E_RNA)
where:
Base-Base interactions energy: -317.916
where: short stacking energy: -132.705
Base-Backbone interact. energy: -1.018
local terms energy: -128.266758
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -31.844
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -389.715892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.715892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.004753 (E_RNA)
where:
Base-Base interactions energy: -271.068
where: short stacking energy: -116.216
Base-Backbone interact. energy: -0.417
local terms energy: -123.519782
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -22.716
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -28.784
Dist. restrs. and SS energy: 5.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -405.768568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.768568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.045787 (E_RNA)
where:
Base-Base interactions energy: -304.974
where: short stacking energy: -118.759
Base-Backbone interact. energy: 0.970
local terms energy: -103.042171
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -16.858
flat angles P-C4'-P energy: -9.788
tors. eta vs tors. theta energy: -26.028
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: 8
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -348.528954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.528954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.278881 (E_RNA)
where:
Base-Base interactions energy: -244.119
where: short stacking energy: -96.935
Base-Backbone interact. energy: -0.466
local terms energy: -108.693592
where:
bonds (distance) C4'-P energy: -18.666
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -18.024
Dist. restrs. and SS energy: 4.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -358.885135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.885135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.923136 (E_RNA)
where:
Base-Base interactions energy: -254.654
where: short stacking energy: -88.895
Base-Backbone interact. energy: -1.090
local terms energy: -106.179374
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -21.058
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -18.546
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -319.070793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.070793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.575888 (E_RNA)
where:
Base-Base interactions energy: -227.872
where: short stacking energy: -96.446
Base-Backbone interact. energy: -0.998
local terms energy: -96.706015
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -19.105
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -19.586
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -500.884072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.884072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.994375 (E_RNA)
where:
Base-Base interactions energy: -362.485
where: short stacking energy: -155.452
Base-Backbone interact. energy: -0.005
local terms energy: -139.505076
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -42.749
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: 4
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -457.569542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.569542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.214804 (E_RNA)
where:
Base-Base interactions energy: -312.605
where: short stacking energy: -126.267
Base-Backbone interact. energy: -0.042
local terms energy: -145.567244
where:
bonds (distance) C4'-P energy: -31.443
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -34.553
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: 7
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -478.050533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.050533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.878224 (E_RNA)
where:
Base-Base interactions energy: -357.063
where: short stacking energy: -134.358
Base-Backbone interact. energy: -0.235
local terms energy: -127.580159
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -23.003
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -33.278
Dist. restrs. and SS energy: 6.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -395.593705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.593705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.552284 (E_RNA)
where:
Base-Base interactions energy: -298.178
where: short stacking energy: -118.600
Base-Backbone interact. energy: -1.129
local terms energy: -99.244787
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -1.351
tors. eta vs tors. theta energy: -27.083
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: 2
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -381.159565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.159565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.170201 (E_RNA)
where:
Base-Base interactions energy: -270.533
where: short stacking energy: -117.412
Base-Backbone interact. energy: -0.790
local terms energy: -115.847094
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -31.111
Dist. restrs. and SS energy: 6.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -365.832056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.832056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.707326 (E_RNA)
where:
Base-Base interactions energy: -259.029
where: short stacking energy: -101.200
Base-Backbone interact. energy: -0.213
local terms energy: -108.465475
where:
bonds (distance) C4'-P energy: -14.590
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -24.874
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -19.833
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: 8
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -343.312619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.312619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.320001 (E_RNA)
where:
Base-Base interactions energy: -245.997
where: short stacking energy: -91.602
Base-Backbone interact. energy: -0.993
local terms energy: -102.329936
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -17.734
Dist. restrs. and SS energy: 6.007 (S_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: 177
Temperature: 1.350000
Total energy: -324.302551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.302551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.299558 (E_RNA)
where:
Base-Base interactions energy: -218.520
where: short stacking energy: -88.986
Base-Backbone interact. energy: -0.305
local terms energy: -112.474272
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -21.827
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -20.359
Dist. restrs. and SS energy: 6.997 (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: 1
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -497.020676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.020676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.522328 (E_RNA)
where:
Base-Base interactions energy: -354.156
where: short stacking energy: -155.439
Base-Backbone interact. energy: -0.005
local terms energy: -144.360500
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -16.670
tors. eta vs tors. theta energy: -42.322
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -473.177785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.177785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.258976 (E_RNA)
where:
Base-Base interactions energy: -328.098
where: short stacking energy: -132.423
Base-Backbone interact. energy: -0.599
local terms energy: -144.562224
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -31.350
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -40.519
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -472.457633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.457633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.088193 (E_RNA)
where:
Base-Base interactions energy: -345.131
where: short stacking energy: -126.694
Base-Backbone interact. energy: 1.289
local terms energy: -134.246592
where:
bonds (distance) C4'-P energy: -31.848
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -33.320
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -416.153500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.424886 (E_RNA)
where:
Base-Base interactions energy: -304.797
where: short stacking energy: -112.885
Base-Backbone interact. energy: -0.997
local terms energy: -111.782343
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -21.183
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -26.557
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -374.353353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.353353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.042928 (E_RNA)
where:
Base-Base interactions energy: -264.535
where: short stacking energy: -107.613
Base-Backbone interact. energy: -0.481
local terms energy: -115.027125
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -24.313
flat angles C4'-P-C4' energy: -22.916
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -26.435
Dist. restrs. and SS energy: 5.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -362.080813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.080813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.515875 (E_RNA)
where:
Base-Base interactions energy: -262.295
where: short stacking energy: -104.924
Base-Backbone interact. energy: -1.802
local terms energy: -99.418405
where:
bonds (distance) C4'-P energy: -23.399
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -20.810
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: -20.589
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: 7, replica: 3
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -330.708273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.708273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.298730 (E_RNA)
where:
Base-Base interactions energy: -240.361
where: short stacking energy: -89.128
Base-Backbone interact. energy: -0.343
local terms energy: -92.785692
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -19.782
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -13.469
Dist. restrs. and SS energy: 2.590 (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: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -310.438336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.438336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.228030 (E_RNA)
where:
Base-Base interactions energy: -215.220
where: short stacking energy: -88.960
Base-Backbone interact. energy: -0.901
local terms energy: -99.106434
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -22.470
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -11.278
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -488.797223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.797223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.136297 (E_RNA)
where:
Base-Base interactions energy: -349.181
where: short stacking energy: -139.744
Base-Backbone interact. energy: -0.231
local terms energy: -140.723940
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -33.301
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: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -491.382316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.382316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.561586 (E_RNA)
where:
Base-Base interactions energy: -351.655
where: short stacking energy: -132.838
Base-Backbone interact. energy: -0.793
local terms energy: -146.460310
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -27.816
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -40.019
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -444.350132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.350132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.536232 (E_RNA)
where:
Base-Base interactions energy: -313.528
where: short stacking energy: -134.907
Base-Backbone interact. energy: 0.175
local terms energy: -131.183777
where:
bonds (distance) C4'-P energy: -22.623
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -35.314
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -449.077000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.077000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.486032 (E_RNA)
where:
Base-Base interactions energy: -327.906
where: short stacking energy: -125.932
Base-Backbone interact. energy: 0.761
local terms energy: -123.341556
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -26.330
flat angles P-C4'-P energy: -16.282
tors. eta vs tors. theta energy: -27.431
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -379.213924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.213924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.725723 (E_RNA)
where:
Base-Base interactions energy: -264.366
where: short stacking energy: -101.290
Base-Backbone interact. energy: -0.724
local terms energy: -118.636402
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -30.879
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -20.410
Dist. restrs. and SS energy: 4.512 (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: 3
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -347.087653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.087653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.261493 (E_RNA)
where:
Base-Base interactions energy: -245.188
where: short stacking energy: -93.927
Base-Backbone interact. energy: -0.551
local terms energy: -107.521911
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -30.373
flat angles C4'-P-C4' energy: -23.553
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -28.613
Dist. restrs. and SS energy: 6.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -351.065200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.065200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.516040 (E_RNA)
where:
Base-Base interactions energy: -264.722
where: short stacking energy: -104.965
Base-Backbone interact. energy: -0.791
local terms energy: -89.003522
where:
bonds (distance) C4'-P energy: -19.354
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -17.794
Dist. restrs. and SS energy: 3.451 (S_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: 179
Temperature: 1.350000
Total energy: -294.859208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.859208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.250059 (E_RNA)
where:
Base-Base interactions energy: -209.250
where: short stacking energy: -77.033
Base-Backbone interact. energy: 1.454
local terms energy: -94.454030
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -15.793
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -12.024
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: 1
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -500.548085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.782453 (E_RNA)
where:
Base-Base interactions energy: -362.277
where: short stacking energy: -149.203
Base-Backbone interact. energy: -0.004
local terms energy: -139.501068
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -34.894
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -495.110791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.110791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.879701 (E_RNA)
where:
Base-Base interactions energy: -356.960
where: short stacking energy: -143.573
Base-Backbone interact. energy: -1.202
local terms energy: -144.717653
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -37.459
Dist. restrs. and SS energy: 7.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -463.318106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.318106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.668912 (E_RNA)
where:
Base-Base interactions energy: -329.609
where: short stacking energy: -132.956
Base-Backbone interact. energy: -0.068
local terms energy: -133.991776
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -25.510
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -30.846
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -441.251395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.251395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.858712 (E_RNA)
where:
Base-Base interactions energy: -327.232
where: short stacking energy: -124.348
Base-Backbone interact. energy: -2.451
local terms energy: -115.176093
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -15.605
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -17.920
tors. eta vs tors. theta energy: -27.056
Dist. restrs. and SS energy: 3.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -360.799658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.799658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.191874 (E_RNA)
where:
Base-Base interactions energy: -247.333
where: short stacking energy: -103.040
Base-Backbone interact. energy: -0.437
local terms energy: -121.422101
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -27.107
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -22.931
Dist. restrs. and SS energy: 8.392 (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: 2
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -347.624321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.624321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.667328 (E_RNA)
where:
Base-Base interactions energy: -241.610
where: short stacking energy: -107.557
Base-Backbone interact. energy: -1.560
local terms energy: -112.498051
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -21.193
flat angles P-C4'-P energy: -16.710
tors. eta vs tors. theta energy: -20.036
Dist. restrs. and SS energy: 8.043 (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: 5
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -334.100523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.100523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.820229 (E_RNA)
where:
Base-Base interactions energy: -234.697
where: short stacking energy: -89.550
Base-Backbone interact. energy: -0.211
local terms energy: -101.911424
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -24.282
flat angles C4'-P-C4' energy: -17.628
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -16.066
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -303.623394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.623394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.441332 (E_RNA)
where:
Base-Base interactions energy: -213.047
where: short stacking energy: -82.211
Base-Backbone interact. energy: 2.894
local terms energy: -98.288301
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -17.011
Dist. restrs. and SS energy: 4.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -491.504009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.504009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.028024 (E_RNA)
where:
Base-Base interactions energy: -354.754
where: short stacking energy: -146.366
Base-Backbone interact. energy: -0.020
local terms energy: -138.253407
where:
bonds (distance) C4'-P energy: -31.965
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -33.050
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -465.681676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.681676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.268360 (E_RNA)
where:
Base-Base interactions energy: -329.740
where: short stacking energy: -136.971
Base-Backbone interact. energy: 0.561
local terms energy: -137.524871
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -37.588
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -490.858460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.858460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.540631 (E_RNA)
where:
Base-Base interactions energy: -362.682
where: short stacking energy: -143.831
Base-Backbone interact. energy: -1.963
local terms energy: -135.895352
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -36.187
Dist. restrs. and SS energy: 9.682 (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: 6
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -426.590988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.590988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.002406 (E_RNA)
where:
Base-Base interactions energy: -298.289
where: short stacking energy: -110.352
Base-Backbone interact. energy: -2.434
local terms energy: -130.279331
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -26.701
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: 5, replica: 3
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -361.562185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.562185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.348097 (E_RNA)
where:
Base-Base interactions energy: -253.679
where: short stacking energy: -104.116
Base-Backbone interact. energy: 0.663
local terms energy: -113.332165
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -21.576
flat angles P-C4'-P energy: -11.970
tors. eta vs tors. theta energy: -23.605
Dist. restrs. and SS energy: 4.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -357.976301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.976301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.573166 (E_RNA)
where:
Base-Base interactions energy: -257.111
where: short stacking energy: -107.685
Base-Backbone interact. energy: -1.600
local terms energy: -104.862409
where:
bonds (distance) C4'-P energy: -21.497
bonds (distance) P-C4' energy: -21.285
flat angles C4'-P-C4' energy: -23.354
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -21.392
Dist. restrs. and SS energy: 5.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -337.246058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.246058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.737743 (E_RNA)
where:
Base-Base interactions energy: -239.806
where: short stacking energy: -96.540
Base-Backbone interact. energy: 1.155
local terms energy: -104.086554
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -27.011
flat angles P-C4'-P energy: -16.373
tors. eta vs tors. theta energy: -13.351
Dist. restrs. and SS energy: 5.492 (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: 8
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -303.250829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.250829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.385049 (E_RNA)
where:
Base-Base interactions energy: -221.852
where: short stacking energy: -84.302
Base-Backbone interact. energy: -0.693
local terms energy: -89.840400
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -17.682
flat angles P-C4'-P energy: -16.745
tors. eta vs tors. theta energy: -10.679
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: 1, replica: 1
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -515.319916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.319916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.480887 (E_RNA)
where:
Base-Base interactions energy: -369.193
where: short stacking energy: -150.660
Base-Backbone interact. energy: -0.312
local terms energy: -147.036264
where:
bonds (distance) C4'-P energy: -21.341
bonds (distance) P-C4' energy: -34.603
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -36.865
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -472.619999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.619999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.769179 (E_RNA)
where:
Base-Base interactions energy: -335.159
where: short stacking energy: -140.377
Base-Backbone interact. energy: -0.287
local terms energy: -137.746151
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -33.874
Dist. restrs. and SS energy: 0.149 (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: 7
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -489.824931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.824931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.705344 (E_RNA)
where:
Base-Base interactions energy: -362.885
where: short stacking energy: -144.739
Base-Backbone interact. energy: -1.612
local terms energy: -137.207855
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -38.818
Dist. restrs. and SS energy: 11.880 (S_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: 182
Temperature: 1.092857
Total energy: -434.520258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.520258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.930725 (E_RNA)
where:
Base-Base interactions energy: -314.840
where: short stacking energy: -126.378
Base-Backbone interact. energy: -0.691
local terms energy: -121.399567
where:
bonds (distance) C4'-P energy: -11.260
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: -33.106
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -396.982497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.982497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.638632 (E_RNA)
where:
Base-Base interactions energy: -274.226
where: short stacking energy: -110.594
Base-Backbone interact. energy: 0.221
local terms energy: -124.633360
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -20.050
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -27.058
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -363.697550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.697550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.866369 (E_RNA)
where:
Base-Base interactions energy: -262.430
where: short stacking energy: -101.055
Base-Backbone interact. energy: 1.803
local terms energy: -107.239582
where:
bonds (distance) C4'-P energy: -16.707
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -24.367
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -23.195
Dist. restrs. and SS energy: 4.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -347.458326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.458326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.557399 (E_RNA)
where:
Base-Base interactions energy: -262.089
where: short stacking energy: -94.123
Base-Backbone interact. energy: -1.173
local terms energy: -88.295414
where:
bonds (distance) C4'-P energy: -15.852
bonds (distance) P-C4' energy: -15.791
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -14.365
tors. eta vs tors. theta energy: -21.084
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -311.424082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.424082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.739216 (E_RNA)
where:
Base-Base interactions energy: -225.214
where: short stacking energy: -85.206
Base-Backbone interact. energy: -0.830
local terms energy: -89.695775
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -18.095
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -16.031
Dist. restrs. and SS energy: 4.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -509.550939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.550939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.639174 (E_RNA)
where:
Base-Base interactions energy: -368.461
where: short stacking energy: -152.814
Base-Backbone interact. energy: -0.040
local terms energy: -142.646585
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -36.551
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -493.578019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.578019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.967443 (E_RNA)
where:
Base-Base interactions energy: -354.949
where: short stacking energy: -138.694
Base-Backbone interact. energy: -1.102
local terms energy: -148.915769
where:
bonds (distance) C4'-P energy: -31.157
bonds (distance) P-C4' energy: -22.768
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -39.305
Dist. restrs. and SS energy: 11.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -456.901132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.901132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.042818 (E_RNA)
where:
Base-Base interactions energy: -329.681
where: short stacking energy: -133.666
Base-Backbone interact. energy: -0.297
local terms energy: -127.456182
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -33.055
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -434.775338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.775338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.272967 (E_RNA)
where:
Base-Base interactions energy: -306.683
where: short stacking energy: -117.423
Base-Backbone interact. energy: -0.654
local terms energy: -129.936121
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -33.157
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: 5, replica: 5
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -383.936193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.936193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.361722 (E_RNA)
where:
Base-Base interactions energy: -259.886
where: short stacking energy: -103.291
Base-Backbone interact. energy: 0.853
local terms energy: -126.329069
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -23.894
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -25.728
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: 3
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -378.546627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.546627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.067437 (E_RNA)
where:
Base-Base interactions energy: -265.428
where: short stacking energy: -100.033
Base-Backbone interact. energy: -0.490
local terms energy: -118.149219
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -13.544
tors. eta vs tors. theta energy: -27.401
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -363.898483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.250823 (E_RNA)
where:
Base-Base interactions energy: -263.292
where: short stacking energy: -102.704
Base-Backbone interact. energy: 0.874
local terms energy: -108.832575
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -22.476
Dist. restrs. and SS energy: 7.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -304.458932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.458932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.696587 (E_RNA)
where:
Base-Base interactions energy: -217.572
where: short stacking energy: -77.534
Base-Backbone interact. energy: -0.853
local terms energy: -92.271473
where:
bonds (distance) C4'-P energy: -18.890
bonds (distance) P-C4' energy: -20.129
flat angles C4'-P-C4' energy: -26.210
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -14.220
Dist. restrs. and SS energy: 6.238 (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: 7
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -502.414649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.414649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.251564 (E_RNA)
where:
Base-Base interactions energy: -357.427
where: short stacking energy: -137.829
Base-Backbone interact. energy: -1.724
local terms energy: -151.100558
where:
bonds (distance) C4'-P energy: -31.981
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -37.853
Dist. restrs. and SS energy: 7.837 (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: 1
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -507.863667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.776666 (E_RNA)
where:
Base-Base interactions energy: -365.958
where: short stacking energy: -149.500
Base-Backbone interact. energy: -0.462
local terms energy: -142.356847
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -37.306
Dist. restrs. and SS energy: 0.913 (S_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: 184
Temperature: 1.028571
Total energy: -444.955447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.955447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.330821 (E_RNA)
where:
Base-Base interactions energy: -322.822
where: short stacking energy: -131.682
Base-Backbone interact. energy: 1.453
local terms energy: -125.961717
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -25.036
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -16.517
tors. eta vs tors. theta energy: -32.526
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: 4, replica: 4
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -432.481602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.481602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.854991 (E_RNA)
where:
Base-Base interactions energy: -304.083
where: short stacking energy: -120.781
Base-Backbone interact. energy: -1.411
local terms energy: -127.851518
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -23.723
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -27.740
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -353.989234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.989234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.458323 (E_RNA)
where:
Base-Base interactions energy: -243.538
where: short stacking energy: -98.566
Base-Backbone interact. energy: -2.219
local terms energy: -110.701171
where:
bonds (distance) C4'-P energy: -23.496
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -23.717
flat angles P-C4'-P energy: -14.786
tors. eta vs tors. theta energy: -20.602
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -344.285205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.285205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.435354 (E_RNA)
where:
Base-Base interactions energy: -242.401
where: short stacking energy: -95.491
Base-Backbone interact. energy: -0.811
local terms energy: -110.222760
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -22.578
Dist. restrs. and SS energy: 9.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -314.845339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.845339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.154305 (E_RNA)
where:
Base-Base interactions energy: -220.371
where: short stacking energy: -81.239
Base-Backbone interact. energy: -1.843
local terms energy: -98.940942
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -24.440
flat angles P-C4'-P energy: -5.439
tors. eta vs tors. theta energy: -14.130
Dist. restrs. and SS energy: 6.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -345.696966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.696966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.845577 (E_RNA)
where:
Base-Base interactions energy: -259.391
where: short stacking energy: -104.550
Base-Backbone interact. energy: -1.526
local terms energy: -89.928385
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -19.129
flat angles C4'-P-C4' energy: -17.295
flat angles P-C4'-P energy: -10.802
tors. eta vs tors. theta energy: -19.008
Dist. restrs. and SS energy: 5.149 (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: 185
Temperature: 0.900000
Total energy: -501.944835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.944835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.727342 (E_RNA)
where:
Base-Base interactions energy: -373.617
where: short stacking energy: -141.981
Base-Backbone interact. energy: -0.768
local terms energy: -136.291614
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -36.178
Dist. restrs. and SS energy: 7.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -506.917084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.917084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.257612 (E_RNA)
where:
Base-Base interactions energy: -370.116
where: short stacking energy: -143.615
Base-Backbone interact. energy: 0.499
local terms energy: -138.640339
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -39.948
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: 3, replica: 6
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -467.736018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.736018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.504595 (E_RNA)
where:
Base-Base interactions energy: -337.992
where: short stacking energy: -136.676
Base-Backbone interact. energy: -0.675
local terms energy: -130.837630
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -33.051
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -430.533040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.533040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.761730 (E_RNA)
where:
Base-Base interactions energy: -303.207
where: short stacking energy: -123.461
Base-Backbone interact. energy: -0.399
local terms energy: -127.301363
where:
bonds (distance) C4'-P energy: -19.402
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -17.855
tors. eta vs tors. theta energy: -31.545
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -380.728178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.728178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.538447 (E_RNA)
where:
Base-Base interactions energy: -269.808
where: short stacking energy: -103.927
Base-Backbone interact. energy: -1.599
local terms energy: -115.131656
where:
bonds (distance) C4'-P energy: -20.638
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -24.221
Dist. restrs. and SS energy: 5.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -364.298664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.298664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.916243 (E_RNA)
where:
Base-Base interactions energy: -254.680
where: short stacking energy: -99.680
Base-Backbone interact. energy: 0.211
local terms energy: -113.447587
where:
bonds (distance) C4'-P energy: -18.199
bonds (distance) P-C4' energy: -18.267
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -26.933
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: 7, replica: 8
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -301.221601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.221601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.282532 (E_RNA)
where:
Base-Base interactions energy: -213.117
where: short stacking energy: -84.550
Base-Backbone interact. energy: -1.713
local terms energy: -96.452011
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -22.103
flat angles C4'-P-C4' energy: -25.170
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -12.153
Dist. restrs. and SS energy: 10.061 (S_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: 185
Temperature: 1.350000
Total energy: -328.890066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.890066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.314263 (E_RNA)
where:
Base-Base interactions energy: -233.846
where: short stacking energy: -92.320
Base-Backbone interact. energy: -1.432
local terms energy: -100.036846
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -18.212
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -497.300313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.300313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.619180 (E_RNA)
where:
Base-Base interactions energy: -365.783
where: short stacking energy: -151.684
Base-Backbone interact. energy: 0.394
local terms energy: -134.407265
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -23.904
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -36.577
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -487.759924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.759924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.264232 (E_RNA)
where:
Base-Base interactions energy: -365.571
where: short stacking energy: -136.972
Base-Backbone interact. energy: -0.513
local terms energy: -130.180131
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -24.258
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -34.043
Dist. restrs. and SS energy: 8.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -453.088229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.088229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.616003 (E_RNA)
where:
Base-Base interactions energy: -315.414
where: short stacking energy: -130.874
Base-Backbone interact. energy: -0.672
local terms energy: -137.674074
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -33.614
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -452.676165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.676165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.940864 (E_RNA)
where:
Base-Base interactions energy: -322.843
where: short stacking energy: -131.037
Base-Backbone interact. energy: -0.594
local terms energy: -131.504111
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -25.598
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -35.138
Dist. restrs. and SS energy: 2.265 (S_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: 186
Temperature: 1.157143
Total energy: -374.906283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.906283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.133327 (E_RNA)
where:
Base-Base interactions energy: -257.096
where: short stacking energy: -94.871
Base-Backbone interact. energy: 0.864
local terms energy: -123.901592
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -22.347
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -30.167
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -367.196272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.196272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.054286 (E_RNA)
where:
Base-Base interactions energy: -269.495
where: short stacking energy: -102.964
Base-Backbone interact. energy: -1.834
local terms energy: -99.724847
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -19.639
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -19.084
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: 7, replica: 2
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -353.392307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.392307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.135057 (E_RNA)
where:
Base-Base interactions energy: -243.995
where: short stacking energy: -113.689
Base-Backbone interact. energy: -1.788
local terms energy: -114.351793
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -19.973
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -26.216
Dist. restrs. and SS energy: 6.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -329.556910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.556910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.536355 (E_RNA)
where:
Base-Base interactions energy: -234.423
where: short stacking energy: -87.682
Base-Backbone interact. energy: -0.593
local terms energy: -105.520874
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -22.962
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -19.815
Dist. restrs. and SS energy: 10.979 (S_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: 187
Temperature: 0.900000
Total energy: -496.827739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.827739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.897960 (E_RNA)
where:
Base-Base interactions energy: -355.210
where: short stacking energy: -138.676
Base-Backbone interact. energy: -0.302
local terms energy: -142.985985
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -34.343
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -18.596
tors. eta vs tors. theta energy: -34.812
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -478.702689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.702689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.678642 (E_RNA)
where:
Base-Base interactions energy: -357.391
where: short stacking energy: -138.581
Base-Backbone interact. energy: 0.407
local terms energy: -133.694270
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -18.544
tors. eta vs tors. theta energy: -34.323
Dist. restrs. and SS energy: 11.976 (S_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: 187
Temperature: 1.028571
Total energy: -454.276928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.276928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.737677 (E_RNA)
where:
Base-Base interactions energy: -311.320
where: short stacking energy: -128.891
Base-Backbone interact. energy: 1.644
local terms energy: -145.908520
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -33.286
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -432.904333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.812232 (E_RNA)
where:
Base-Base interactions energy: -313.432
where: short stacking energy: -110.273
Base-Backbone interact. energy: -0.504
local terms energy: -120.875369
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -22.426
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -26.000
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -364.982902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.982902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.451649 (E_RNA)
where:
Base-Base interactions energy: -260.117
where: short stacking energy: -112.633
Base-Backbone interact. energy: -0.499
local terms energy: -106.836463
where:
bonds (distance) C4'-P energy: -20.299
bonds (distance) P-C4' energy: -23.662
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -28.511
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -377.688451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.688451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.807461 (E_RNA)
where:
Base-Base interactions energy: -255.405
where: short stacking energy: -105.912
Base-Backbone interact. energy: -0.923
local terms energy: -125.479925
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -24.702
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: 7, replica: 2
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -359.595402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.595402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.007660 (E_RNA)
where:
Base-Base interactions energy: -255.641
where: short stacking energy: -110.317
Base-Backbone interact. energy: -0.385
local terms energy: -105.371597
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -7.089
tors. eta vs tors. theta energy: -26.261
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -309.771111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.771111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.961586 (E_RNA)
where:
Base-Base interactions energy: -218.073
where: short stacking energy: -83.562
Base-Backbone interact. energy: -1.394
local terms energy: -95.494395
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -17.378
tors. eta vs tors. theta energy: -15.743
Dist. restrs. and SS energy: 5.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -502.366577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.366577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.725509 (E_RNA)
where:
Base-Base interactions energy: -369.725
where: short stacking energy: -144.318
Base-Backbone interact. energy: -0.375
local terms energy: -133.625305
where:
bonds (distance) C4'-P energy: -22.465
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -36.863
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -469.598085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.598085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.148687 (E_RNA)
where:
Base-Base interactions energy: -349.499
where: short stacking energy: -137.022
Base-Backbone interact. energy: -0.415
local terms energy: -129.234570
where:
bonds (distance) C4'-P energy: -18.567
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -26.591
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -36.352
Dist. restrs. and SS energy: 9.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -469.414869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.414869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.506554 (E_RNA)
where:
Base-Base interactions energy: -333.797
where: short stacking energy: -137.361
Base-Backbone interact. energy: -0.521
local terms energy: -135.188048
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -35.762
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -421.051878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.051878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.003610 (E_RNA)
where:
Base-Base interactions energy: -309.196
where: short stacking energy: -121.452
Base-Backbone interact. energy: -0.253
local terms energy: -114.554161
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -24.273
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -24.030
Dist. restrs. and SS energy: 2.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -378.186338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.186338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.947821 (E_RNA)
where:
Base-Base interactions energy: -263.166
where: short stacking energy: -111.240
Base-Backbone interact. energy: -1.354
local terms energy: -124.428572
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -25.692
Dist. restrs. and SS energy: 10.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -378.566335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.566335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.029218 (E_RNA)
where:
Base-Base interactions energy: -269.585
where: short stacking energy: -103.751
Base-Backbone interact. energy: 2.038
local terms energy: -117.366516
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -24.814
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -23.627
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -359.343885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.343885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.131611 (E_RNA)
where:
Base-Base interactions energy: -253.047
where: short stacking energy: -101.722
Base-Backbone interact. energy: -1.440
local terms energy: -106.644742
where:
bonds (distance) C4'-P energy: -22.291
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -23.728
flat angles P-C4'-P energy: -9.483
tors. eta vs tors. theta energy: -19.994
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -336.403262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.403262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.007010 (E_RNA)
where:
Base-Base interactions energy: -241.845
where: short stacking energy: -93.215
Base-Backbone interact. energy: -1.127
local terms energy: -96.034510
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -22.357
flat angles C4'-P-C4' energy: -20.338
flat angles P-C4'-P energy: -13.865
tors. eta vs tors. theta energy: -18.283
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -503.214611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.214611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.217629 (E_RNA)
where:
Base-Base interactions energy: -360.926
where: short stacking energy: -142.033
Base-Backbone interact. energy: -0.265
local terms energy: -143.026521
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -39.270
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: 7
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -484.795228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.795228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.671715 (E_RNA)
where:
Base-Base interactions energy: -344.324
where: short stacking energy: -139.205
Base-Backbone interact. energy: -1.433
local terms energy: -149.963378
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -38.419
Dist. restrs. and SS energy: 10.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -441.150068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.150068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.548506 (E_RNA)
where:
Base-Base interactions energy: -312.806
where: short stacking energy: -127.618
Base-Backbone interact. energy: 1.016
local terms energy: -130.093853
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -33.150
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -419.914943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.914943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.414939 (E_RNA)
where:
Base-Base interactions energy: -308.315
where: short stacking energy: -130.832
Base-Backbone interact. energy: -0.349
local terms energy: -117.750942
where:
bonds (distance) C4'-P energy: -18.837
bonds (distance) P-C4' energy: -20.618
flat angles C4'-P-C4' energy: -25.743
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -29.874
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -386.900849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.900849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.828403 (E_RNA)
where:
Base-Base interactions energy: -283.193
where: short stacking energy: -108.054
Base-Backbone interact. energy: -0.685
local terms energy: -106.950728
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -16.966
tors. eta vs tors. theta energy: -14.800
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -349.197860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.197860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.862664 (E_RNA)
where:
Base-Base interactions energy: -253.125
where: short stacking energy: -107.256
Base-Backbone interact. energy: -0.288
local terms energy: -97.450453
where:
bonds (distance) C4'-P energy: -20.314
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -20.681
flat angles P-C4'-P energy: -9.469
tors. eta vs tors. theta energy: -22.569
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -355.891299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.891299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.959693 (E_RNA)
where:
Base-Base interactions energy: -261.364
where: short stacking energy: -100.966
Base-Backbone interact. energy: -1.202
local terms energy: -99.729841
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -20.219
flat angles C4'-P-C4' energy: -26.858
flat angles P-C4'-P energy: -3.327
tors. eta vs tors. theta energy: -25.091
Dist. restrs. and SS energy: 6.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -357.798068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.798068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.794066 (E_RNA)
where:
Base-Base interactions energy: -253.557
where: short stacking energy: -92.472
Base-Backbone interact. energy: -0.615
local terms energy: -105.622064
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -5.556
tors. eta vs tors. theta energy: -17.569
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: 1, replica: 7
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -493.408672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.408672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.291447 (E_RNA)
where:
Base-Base interactions energy: -357.309
where: short stacking energy: -141.573
Base-Backbone interact. energy: -1.335
local terms energy: -142.647291
where:
bonds (distance) C4'-P energy: -24.698
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -38.754
Dist. restrs. and SS energy: 7.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -485.585863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.585863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.285762 (E_RNA)
where:
Base-Base interactions energy: -356.025
where: short stacking energy: -137.514
Base-Backbone interact. energy: -0.011
local terms energy: -132.720010
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -25.709
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -36.242
Dist. restrs. and SS energy: 2.700 (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: 6
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -443.574048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.574048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.261412 (E_RNA)
where:
Base-Base interactions energy: -319.072
where: short stacking energy: -126.043
Base-Backbone interact. energy: -0.567
local terms energy: -127.622313
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -27.979
flat angles C4'-P-C4' energy: -22.914
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -29.671
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -443.428119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.428119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.437911 (E_RNA)
where:
Base-Base interactions energy: -319.154
where: short stacking energy: -122.676
Base-Backbone interact. energy: -0.372
local terms energy: -125.589062
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -21.663
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -28.013
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -394.261241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.261241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.851148 (E_RNA)
where:
Base-Base interactions energy: -275.260
where: short stacking energy: -111.679
Base-Backbone interact. energy: 0.821
local terms energy: -121.412565
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -24.762
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -22.774
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: 3
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -369.858133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.858133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.876543 (E_RNA)
where:
Base-Base interactions energy: -256.889
where: short stacking energy: -100.270
Base-Backbone interact. energy: -1.729
local terms energy: -115.258699
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -22.382
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -22.243
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: 7, replica: 8
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -346.965005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.965005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.625334 (E_RNA)
where:
Base-Base interactions energy: -253.767
where: short stacking energy: -96.631
Base-Backbone interact. energy: -1.203
local terms energy: -95.655526
where:
bonds (distance) C4'-P energy: -12.671
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -17.184
Dist. restrs. and SS energy: 3.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -356.851147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.851147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.384033 (E_RNA)
where:
Base-Base interactions energy: -249.284
where: short stacking energy: -100.047
Base-Backbone interact. energy: 0.073
local terms energy: -112.398008
where:
bonds (distance) C4'-P energy: -29.964
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -7.441
tors. eta vs tors. theta energy: -23.538
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -499.630280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.630280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.095633 (E_RNA)
where:
Base-Base interactions energy: -362.879
where: short stacking energy: -141.591
Base-Backbone interact. energy: -2.416
local terms energy: -147.800588
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -39.958
Dist. restrs. and SS energy: 13.465 (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: 1
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -491.712084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.712084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.560296 (E_RNA)
where:
Base-Base interactions energy: -359.911
where: short stacking energy: -146.402
Base-Backbone interact. energy: -0.008
local terms energy: -132.953752
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -16.033
tors. eta vs tors. theta energy: -38.135
Dist. restrs. and SS energy: 0.848 (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: 6
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -426.321618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.321618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.858047 (E_RNA)
where:
Base-Base interactions energy: -301.553
where: short stacking energy: -128.593
Base-Backbone interact. energy: -0.924
local terms energy: -129.380559
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -22.550
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -31.326
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -441.866597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.866597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.909550 (E_RNA)
where:
Base-Base interactions energy: -321.412
where: short stacking energy: -127.044
Base-Backbone interact. energy: 0.767
local terms energy: -121.675361
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -14.921
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -34.138
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -384.560757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.560757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.048638 (E_RNA)
where:
Base-Base interactions energy: -270.336
where: short stacking energy: -111.745
Base-Backbone interact. energy: -0.548
local terms energy: -119.165292
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -23.135
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -24.332
Dist. restrs. and SS energy: 5.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -384.173489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.173489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.519904 (E_RNA)
where:
Base-Base interactions energy: -275.093
where: short stacking energy: -105.381
Base-Backbone interact. energy: -0.958
local terms energy: -113.469285
where:
bonds (distance) C4'-P energy: -31.050
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -21.395
Dist. restrs. and SS energy: 5.346 (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: 8
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -375.559866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.559866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.884991 (E_RNA)
where:
Base-Base interactions energy: -270.632
where: short stacking energy: -96.207
Base-Backbone interact. energy: -1.124
local terms energy: -106.129550
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -21.467
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -19.713
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -333.546442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.964663 (E_RNA)
where:
Base-Base interactions energy: -234.724
where: short stacking energy: -96.511
Base-Backbone interact. energy: 1.237
local terms energy: -106.241225
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -23.012
flat angles C4'-P-C4' energy: -23.787
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -18.904
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -503.104159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.104159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.807125 (E_RNA)
where:
Base-Base interactions energy: -362.967
where: short stacking energy: -143.185
Base-Backbone interact. energy: -1.860
local terms energy: -148.980972
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -37.220
Dist. restrs. and SS energy: 10.703 (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: 1
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -483.845258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.845258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.357365 (E_RNA)
where:
Base-Base interactions energy: -359.735
where: short stacking energy: -150.465
Base-Backbone interact. energy: -0.091
local terms energy: -125.531919
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -35.369
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: 3, replica: 4
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -443.878230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.878230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.256814 (E_RNA)
where:
Base-Base interactions energy: -330.651
where: short stacking energy: -128.391
Base-Backbone interact. energy: 0.632
local terms energy: -114.238368
where:
bonds (distance) C4'-P energy: -17.262
bonds (distance) P-C4' energy: -20.819
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -18.154
tors. eta vs tors. theta energy: -28.198
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -436.221539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.221539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.207132 (E_RNA)
where:
Base-Base interactions energy: -310.003
where: short stacking energy: -130.717
Base-Backbone interact. energy: -0.728
local terms energy: -128.476422
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -24.843
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -31.175
Dist. restrs. and SS energy: 2.986 (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: 3
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -392.810971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.810971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.747425 (E_RNA)
where:
Base-Base interactions energy: -282.632
where: short stacking energy: -120.397
Base-Backbone interact. energy: -0.540
local terms energy: -111.817154
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -20.885
flat angles C4'-P-C4' energy: -21.840
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -27.721
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -368.555013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.555013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.105656 (E_RNA)
where:
Base-Base interactions energy: -254.803
where: short stacking energy: -90.887
Base-Backbone interact. energy: -1.254
local terms energy: -118.048644
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -23.969
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: -20.117
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -359.716320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.931227 (E_RNA)
where:
Base-Base interactions energy: -257.950
where: short stacking energy: -97.849
Base-Backbone interact. energy: -0.176
local terms energy: -104.805651
where:
bonds (distance) C4'-P energy: -17.322
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -18.565
Dist. restrs. and SS energy: 3.215 (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: 5
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -336.183692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.183692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.080963 (E_RNA)
where:
Base-Base interactions energy: -237.969
where: short stacking energy: -92.713
Base-Backbone interact. energy: -0.643
local terms energy: -100.730347
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -18.653
flat angles P-C4'-P energy: -14.982
tors. eta vs tors. theta energy: -21.708
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -507.176603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.176603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.769806 (E_RNA)
where:
Base-Base interactions energy: -367.117
where: short stacking energy: -148.665
Base-Backbone interact. energy: 0.493
local terms energy: -150.145467
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -38.616
Dist. restrs. and SS energy: 9.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -508.375235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.375235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.666620 (E_RNA)
where:
Base-Base interactions energy: -368.625
where: short stacking energy: -154.916
Base-Backbone interact. energy: -0.014
local terms energy: -141.027750
where:
bonds (distance) C4'-P energy: -30.181
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -41.008
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: 3, replica: 4
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -449.057166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.057166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.330036 (E_RNA)
where:
Base-Base interactions energy: -321.221
where: short stacking energy: -124.017
Base-Backbone interact. energy: -0.706
local terms energy: -127.403622
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -26.464
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -27.869
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: 4, replica: 6
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -425.501681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.501681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.350137 (E_RNA)
where:
Base-Base interactions energy: -309.075
where: short stacking energy: -126.582
Base-Backbone interact. energy: -0.127
local terms energy: -125.184374
where:
bonds (distance) C4'-P energy: -29.430
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -31.785
Dist. restrs. and SS energy: 7.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -394.542949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.542949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.668478 (E_RNA)
where:
Base-Base interactions energy: -281.525
where: short stacking energy: -116.644
Base-Backbone interact. energy: -0.983
local terms energy: -115.788351
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -25.234
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -386.706895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.771024 (E_RNA)
where:
Base-Base interactions energy: -275.981
where: short stacking energy: -102.295
Base-Backbone interact. energy: -1.749
local terms energy: -112.040894
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -23.509
flat angles C4'-P-C4' energy: -22.775
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -21.136
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: 7, replica: 2
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -364.754024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.754024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.666305 (E_RNA)
where:
Base-Base interactions energy: -265.466
where: short stacking energy: -106.913
Base-Backbone interact. energy: -0.426
local terms energy: -101.774256
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -22.013
flat angles P-C4'-P energy: -11.092
tors. eta vs tors. theta energy: -24.107
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -298.704886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.704886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.357278 (E_RNA)
where:
Base-Base interactions energy: -213.525
where: short stacking energy: -81.992
Base-Backbone interact. energy: -0.199
local terms energy: -88.972217
where:
bonds (distance) C4'-P energy: -24.303
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: -7.493
tors. eta vs tors. theta energy: -17.598
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -523.295334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.295334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.699745 (E_RNA)
where:
Base-Base interactions energy: -377.219
where: short stacking energy: -150.776
Base-Backbone interact. energy: -0.005
local terms energy: -147.476267
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -36.461
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: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -496.037100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.037100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.239257 (E_RNA)
where:
Base-Base interactions energy: -366.796
where: short stacking energy: -146.469
Base-Backbone interact. energy: 0.568
local terms energy: -140.011604
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -37.426
Dist. restrs. and SS energy: 10.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -448.846697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.846697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.023159 (E_RNA)
where:
Base-Base interactions energy: -321.347
where: short stacking energy: -135.280
Base-Backbone interact. energy: -0.174
local terms energy: -127.502719
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -33.374
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -443.511119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.511119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.686143 (E_RNA)
where:
Base-Base interactions energy: -318.568
where: short stacking energy: -132.569
Base-Backbone interact. energy: -1.656
local terms energy: -124.796901
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -26.047
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -31.128
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -380.067108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.067108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.514452 (E_RNA)
where:
Base-Base interactions energy: -268.567
where: short stacking energy: -108.890
Base-Backbone interact. energy: -0.348
local terms energy: -117.847638
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -15.703
tors. eta vs tors. theta energy: -29.001
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -371.280469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.280469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.617733 (E_RNA)
where:
Base-Base interactions energy: -266.313
where: short stacking energy: -97.413
Base-Backbone interact. energy: -0.582
local terms energy: -108.722706
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -19.301
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -15.736
tors. eta vs tors. theta energy: -21.136
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -381.068600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.621022 (E_RNA)
where:
Base-Base interactions energy: -270.229
where: short stacking energy: -109.243
Base-Backbone interact. energy: -0.406
local terms energy: -115.986152
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -10.983
tors. eta vs tors. theta energy: -27.334
Dist. restrs. and SS energy: 5.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -313.140261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.140261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.503143 (E_RNA)
where:
Base-Base interactions energy: -213.803
where: short stacking energy: -84.379
Base-Backbone interact. energy: 0.111
local terms energy: -108.811739
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -17.030
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: 195
Temperature: 0.900000
Total energy: -532.866397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.866397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.691022 (E_RNA)
where:
Base-Base interactions energy: -378.471
where: short stacking energy: -150.287
Base-Backbone interact. energy: -0.050
local terms energy: -156.170410
where:
bonds (distance) C4'-P energy: -33.588
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -35.672
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -37.136
Dist. restrs. and SS energy: 1.825 (S_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: 195
Temperature: 0.964286
Total energy: -484.509177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.509177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.249539 (E_RNA)
where:
Base-Base interactions energy: -350.301
where: short stacking energy: -133.330
Base-Backbone interact. energy: -1.502
local terms energy: -141.446204
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -29.764
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -31.837
Dist. restrs. and SS energy: 8.740 (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: 4
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -462.739616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.739616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.052634 (E_RNA)
where:
Base-Base interactions energy: -324.697
where: short stacking energy: -130.379
Base-Backbone interact. energy: -0.073
local terms energy: -138.414261
where:
bonds (distance) C4'-P energy: -30.284
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -35.871
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -438.066076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.066076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.103321 (E_RNA)
where:
Base-Base interactions energy: -319.055
where: short stacking energy: -131.352
Base-Backbone interact. energy: -0.558
local terms energy: -121.489841
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -30.854
Dist. restrs. and SS energy: 3.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -370.469451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.469451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.293869 (E_RNA)
where:
Base-Base interactions energy: -272.022
where: short stacking energy: -112.925
Base-Backbone interact. energy: -0.802
local terms energy: -104.948222
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -20.219
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -23.966
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -395.178414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.178414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.419002 (E_RNA)
where:
Base-Base interactions energy: -283.857
where: short stacking energy: -97.245
Base-Backbone interact. energy: -1.128
local terms energy: -110.434262
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -26.460
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -17.079
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -358.610239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.610239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.770358 (E_RNA)
where:
Base-Base interactions energy: -268.106
where: short stacking energy: -113.401
Base-Backbone interact. energy: -2.411
local terms energy: -97.254074
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -14.170
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -23.794
Dist. restrs. and SS energy: 9.160 (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: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -296.890388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.890388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.363200 (E_RNA)
where:
Base-Base interactions energy: -197.812
where: short stacking energy: -82.791
Base-Backbone interact. energy: -2.182
local terms energy: -104.369383
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -18.268
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -15.874
Dist. restrs. and SS energy: 7.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -530.740833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.740833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.305653 (E_RNA)
where:
Base-Base interactions energy: -384.074
where: short stacking energy: -167.500
Base-Backbone interact. energy: -0.431
local terms energy: -147.800825
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -43.683
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -487.639975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.639975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.054226 (E_RNA)
where:
Base-Base interactions energy: -357.625
where: short stacking energy: -136.077
Base-Backbone interact. energy: -1.759
local terms energy: -137.670036
where:
bonds (distance) C4'-P energy: -24.308
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -33.044
Dist. restrs. and SS energy: 9.414 (S_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: 196
Temperature: 1.028571
Total energy: -460.504164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.504164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.174395 (E_RNA)
where:
Base-Base interactions energy: -319.673
where: short stacking energy: -130.708
Base-Backbone interact. energy: -0.407
local terms energy: -141.093997
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -34.906
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -432.937987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.937987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.781716 (E_RNA)
where:
Base-Base interactions energy: -298.130
where: short stacking energy: -124.939
Base-Backbone interact. energy: -0.543
local terms energy: -137.109360
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -21.212
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -30.135
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -391.121966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.121966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.351203 (E_RNA)
where:
Base-Base interactions energy: -267.809
where: short stacking energy: -101.877
Base-Backbone interact. energy: -0.358
local terms energy: -124.183840
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -18.229
tors. eta vs tors. theta energy: -23.830
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: 6, replica: 3
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -380.394333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.394333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.918597 (E_RNA)
where:
Base-Base interactions energy: -269.997
where: short stacking energy: -108.979
Base-Backbone interact. energy: -0.184
local terms energy: -111.738402
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -21.781
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -26.697
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -335.915553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.915553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.862134 (E_RNA)
where:
Base-Base interactions energy: -231.810
where: short stacking energy: -94.973
Base-Backbone interact. energy: -0.560
local terms energy: -106.491755
where:
bonds (distance) C4'-P energy: -14.137
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -20.961
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: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -333.607375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.607375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.093062 (E_RNA)
where:
Base-Base interactions energy: -242.953
where: short stacking energy: -101.874
Base-Backbone interact. energy: 0.519
local terms energy: -95.658937
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -22.146
flat angles P-C4'-P energy: -11.306
tors. eta vs tors. theta energy: -17.680
Dist. restrs. and SS energy: 4.486 (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: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -540.091498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.418056 (E_RNA)
where:
Base-Base interactions energy: -392.051
where: short stacking energy: -162.984
Base-Backbone interact. energy: -0.047
local terms energy: -149.320621
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -27.559
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -43.474
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: 2, replica: 7
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -495.345732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.345732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.736940 (E_RNA)
where:
Base-Base interactions energy: -355.113
where: short stacking energy: -136.945
Base-Backbone interact. energy: -3.397
local terms energy: -147.227254
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -38.002
Dist. restrs. and SS energy: 10.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -459.637155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.637155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.944969 (E_RNA)
where:
Base-Base interactions energy: -321.666
where: short stacking energy: -130.015
Base-Backbone interact. energy: -0.300
local terms energy: -138.479871
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -30.524
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -398.237291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.237291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.941395 (E_RNA)
where:
Base-Base interactions energy: -284.180
where: short stacking energy: -106.923
Base-Backbone interact. energy: -0.376
local terms energy: -115.384746
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -19.844
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -22.890
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -407.575984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.575984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.324939 (E_RNA)
where:
Base-Base interactions energy: -284.517
where: short stacking energy: -118.346
Base-Backbone interact. energy: -0.396
local terms energy: -125.411693
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -32.476
Dist. restrs. and SS energy: 2.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -319.559009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.559009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.721658 (E_RNA)
where:
Base-Base interactions energy: -230.675
where: short stacking energy: -79.849
Base-Backbone interact. energy: 0.264
local terms energy: -96.310608
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -23.249
flat angles C4'-P-C4' energy: -20.693
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -19.112
Dist. restrs. and SS energy: 7.163 (S_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: 197
Temperature: 1.285714
Total energy: -370.861798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.861798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.661156 (E_RNA)
where:
Base-Base interactions energy: -250.217
where: short stacking energy: -97.050
Base-Backbone interact. energy: -0.474
local terms energy: -122.970333
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -334.093241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.093241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.644456 (E_RNA)
where:
Base-Base interactions energy: -243.789
where: short stacking energy: -101.140
Base-Backbone interact. energy: -0.001
local terms energy: -97.184001
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -24.328
flat angles C4'-P-C4' energy: -10.979
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -21.229
Dist. restrs. and SS energy: 6.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -541.644587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.820295 (E_RNA)
where:
Base-Base interactions energy: -393.259
where: short stacking energy: -167.078
Base-Backbone interact. energy: -0.010
local terms energy: -149.551244
where:
bonds (distance) C4'-P energy: -25.512
bonds (distance) P-C4' energy: -25.570
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -40.840
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -487.121859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.121859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.733253 (E_RNA)
where:
Base-Base interactions energy: -355.144
where: short stacking energy: -139.787
Base-Backbone interact. energy: -1.317
local terms energy: -142.271727
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -34.682
Dist. restrs. and SS energy: 11.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -441.725166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.725166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.150408 (E_RNA)
where:
Base-Base interactions energy: -315.447
where: short stacking energy: -127.255
Base-Backbone interact. energy: 0.898
local terms energy: -127.601371
where:
bonds (distance) C4'-P energy: -23.939
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -29.640
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: 8
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -383.321343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.321343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.248963 (E_RNA)
where:
Base-Base interactions energy: -276.333
where: short stacking energy: -109.435
Base-Backbone interact. energy: -0.466
local terms energy: -108.450045
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -22.792
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -23.902
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -406.171185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912617 (E_RNA)
where:
Base-Base interactions energy: -300.777
where: short stacking energy: -116.770
Base-Backbone interact. energy: 1.778
local terms energy: -109.913888
where:
bonds (distance) C4'-P energy: -20.214
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -11.134
tors. eta vs tors. theta energy: -25.657
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: 6, replica: 5
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -317.332410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.332410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.925919 (E_RNA)
where:
Base-Base interactions energy: -223.999
where: short stacking energy: -86.919
Base-Backbone interact. energy: -0.992
local terms energy: -96.933964
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -22.021
flat angles C4'-P-C4' energy: -24.010
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -17.795
Dist. restrs. and SS energy: 4.594 (S_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: 198
Temperature: 1.285714
Total energy: -368.036327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.036327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.110420 (E_RNA)
where:
Base-Base interactions energy: -261.726
where: short stacking energy: -102.955
Base-Backbone interact. energy: -0.760
local terms energy: -108.693551
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -12.599
tors. eta vs tors. theta energy: -25.567
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -325.906808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.906808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.135143 (E_RNA)
where:
Base-Base interactions energy: -242.023
where: short stacking energy: -99.203
Base-Backbone interact. energy: 1.675
local terms energy: -95.786907
where:
bonds (distance) C4'-P energy: -19.840
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -12.081
flat angles P-C4'-P energy: -17.720
tors. eta vs tors. theta energy: -17.518
Dist. restrs. and SS energy: 10.228 (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: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -529.964708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.964708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.432323 (E_RNA)
where:
Base-Base interactions energy: -390.195
where: short stacking energy: -167.167
Base-Backbone interact. energy: -0.018
local terms energy: -141.218536
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -38.879
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -488.765037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.765037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.777346 (E_RNA)
where:
Base-Base interactions energy: -359.870
where: short stacking energy: -134.078
Base-Backbone interact. energy: -1.325
local terms energy: -137.582472
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -33.533
Dist. restrs. and SS energy: 10.012 (S_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: 199
Temperature: 1.028571
Total energy: -444.794605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.794605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.963190 (E_RNA)
where:
Base-Base interactions energy: -314.035
where: short stacking energy: -133.326
Base-Backbone interact. energy: -0.354
local terms energy: -130.574105
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -27.279
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: 6
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -413.685236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.685236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.143761 (E_RNA)
where:
Base-Base interactions energy: -303.079
where: short stacking energy: -122.095
Base-Backbone interact. energy: 0.424
local terms energy: -116.488539
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -25.924
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -15.082
tors. eta vs tors. theta energy: -25.137
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: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -394.211754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.917885 (E_RNA)
where:
Base-Base interactions energy: -287.838
where: short stacking energy: -108.062
Base-Backbone interact. energy: -0.297
local terms energy: -106.782630
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -22.412
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -386.521033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.190533 (E_RNA)
where:
Base-Base interactions energy: -272.654
where: short stacking energy: -106.842
Base-Backbone interact. energy: 1.231
local terms energy: -117.767356
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -25.818
flat angles P-C4'-P energy: -17.803
tors. eta vs tors. theta energy: -24.551
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -316.954454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.954454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.598310 (E_RNA)
where:
Base-Base interactions energy: -230.819
where: short stacking energy: -90.201
Base-Backbone interact. energy: -1.305
local terms energy: -90.473896
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -14.041
flat angles C4'-P-C4' energy: -20.523
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -20.807
Dist. restrs. and SS energy: 5.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -304.204100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.204100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.248635 (E_RNA)
where:
Base-Base interactions energy: -221.317
where: short stacking energy: -92.753
Base-Backbone interact. energy: -0.531
local terms energy: -87.400580
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -22.888
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -13.719
Dist. restrs. and SS energy: 5.045 (S_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: 200
Temperature: 0.900000
Total energy: -499.842862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.842862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.521979 (E_RNA)
where:
Base-Base interactions energy: -368.259
where: short stacking energy: -142.515
Base-Backbone interact. energy: -0.882
local terms energy: -141.380853
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -20.261
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -36.673
Dist. restrs. and SS energy: 10.679 (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: 1
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -514.168225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.168225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.767668 (E_RNA)
where:
Base-Base interactions energy: -373.087
where: short stacking energy: -159.113
Base-Backbone interact. energy: -0.018
local terms energy: -142.662579
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -23.186
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -41.971
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -461.944772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.074590 (E_RNA)
where:
Base-Base interactions energy: -320.452
where: short stacking energy: -134.364
Base-Backbone interact. energy: -0.220
local terms energy: -142.879736
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -32.846
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -32.387
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -405.070558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.070558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.671542 (E_RNA)
where:
Base-Base interactions energy: -299.320
where: short stacking energy: -114.884
Base-Backbone interact. energy: -0.303
local terms energy: -110.048046
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -22.564
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -22.481
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -399.410678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.410678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.196906 (E_RNA)
where:
Base-Base interactions energy: -281.155
where: short stacking energy: -112.971
Base-Backbone interact. energy: -0.459
local terms energy: -120.120260
where:
bonds (distance) C4'-P energy: -21.113
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -26.596
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -24.362
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -362.410632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.410632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.829339 (E_RNA)
where:
Base-Base interactions energy: -252.012
where: short stacking energy: -90.570
Base-Backbone interact. energy: -1.718
local terms energy: -112.099311
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -25.247
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -18.693
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -351.210935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.210935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.616682 (E_RNA)
where:
Base-Base interactions energy: -254.427
where: short stacking energy: -108.695
Base-Backbone interact. energy: -0.950
local terms energy: -102.239535
where:
bonds (distance) C4'-P energy: -18.709
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -19.965
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -22.637
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -323.651177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.651177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.072309 (E_RNA)
where:
Base-Base interactions energy: -226.862
where: short stacking energy: -82.884
Base-Backbone interact. energy: -1.097
local terms energy: -104.113173
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -17.267
flat angles C4'-P-C4' energy: -26.175
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -17.850
Dist. restrs. and SS energy: 8.421 (S_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: 201
Temperature: 0.900000
Total energy: -499.934406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.934406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.161888 (E_RNA)
where:
Base-Base interactions energy: -372.465
where: short stacking energy: -137.385
Base-Backbone interact. energy: 1.623
local terms energy: -139.319816
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -19.773
tors. eta vs tors. theta energy: -39.609
Dist. restrs. and SS energy: 10.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -500.872462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.872462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.511836 (E_RNA)
where:
Base-Base interactions energy: -367.314
where: short stacking energy: -159.226
Base-Backbone interact. energy: -0.018
local terms energy: -135.179567
where:
bonds (distance) C4'-P energy: -21.506
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -455.026966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.743980 (E_RNA)
where:
Base-Base interactions energy: -326.807
where: short stacking energy: -136.715
Base-Backbone interact. energy: -0.311
local terms energy: -129.705174
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -19.563
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -38.920
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -410.052900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.052900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.466540 (E_RNA)
where:
Base-Base interactions energy: -299.290
where: short stacking energy: -123.061
Base-Backbone interact. energy: -1.262
local terms energy: -113.915262
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -24.594
flat angles P-C4'-P energy: -16.131
tors. eta vs tors. theta energy: -24.637
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: 5, replica: 3
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -402.298043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.298043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.543029 (E_RNA)
where:
Base-Base interactions energy: -286.483
where: short stacking energy: -114.212
Base-Backbone interact. energy: -1.017
local terms energy: -116.042300
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -19.515
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -31.103
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -377.030708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.030708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.693910 (E_RNA)
where:
Base-Base interactions energy: -266.288
where: short stacking energy: -107.970
Base-Backbone interact. energy: -0.071
local terms energy: -113.334610
where:
bonds (distance) C4'-P energy: -23.459
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -24.432
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -18.710
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -352.821984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.821984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.372247 (E_RNA)
where:
Base-Base interactions energy: -249.525
where: short stacking energy: -97.272
Base-Backbone interact. energy: -0.334
local terms energy: -108.513764
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -20.823
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. 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: -308.083600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.083600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.152170 (E_RNA)
where:
Base-Base interactions energy: -208.827
where: short stacking energy: -78.618
Base-Backbone interact. energy: -0.468
local terms energy: -107.857491
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -25.194
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -22.258
Dist. restrs. and SS energy: 9.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -526.597197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.597197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.580818 (E_RNA)
where:
Base-Base interactions energy: -373.701
where: short stacking energy: -155.047
Base-Backbone interact. energy: -0.020
local terms energy: -154.859345
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -46.565
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: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -505.292250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.292250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.981855 (E_RNA)
where:
Base-Base interactions energy: -363.236
where: short stacking energy: -145.998
Base-Backbone interact. energy: -1.412
local terms energy: -150.334774
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -40.972
Dist. restrs. and SS energy: 9.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -470.614923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.614923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.837279 (E_RNA)
where:
Base-Base interactions energy: -324.347
where: short stacking energy: -136.114
Base-Backbone interact. energy: -0.743
local terms energy: -145.782354
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -30.252
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -33.801
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -408.947326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.947326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.893095 (E_RNA)
where:
Base-Base interactions energy: -295.917
where: short stacking energy: -117.716
Base-Backbone interact. energy: 0.551
local terms energy: -121.527210
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -25.402
Dist. restrs. and SS energy: 7.946 (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: 202
Temperature: 1.157143
Total energy: -378.607423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.607423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.374453 (E_RNA)
where:
Base-Base interactions energy: -269.042
where: short stacking energy: -102.400
Base-Backbone interact. energy: -0.422
local terms energy: -109.911192
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -19.595
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -395.678438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.678438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.966883 (E_RNA)
where:
Base-Base interactions energy: -279.909
where: short stacking energy: -113.228
Base-Backbone interact. energy: -0.673
local terms energy: -116.944369
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -23.863
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -27.325
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -345.872852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.872852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.226122 (E_RNA)
where:
Base-Base interactions energy: -242.551
where: short stacking energy: -80.910
Base-Backbone interact. energy: -0.592
local terms energy: -107.082935
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -32.561
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -13.615
tors. eta vs tors. theta energy: -12.960
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: 8, replica: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -283.183093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.183093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.188951 (E_RNA)
where:
Base-Base interactions energy: -190.879
where: short stacking energy: -67.282
Base-Backbone interact. energy: -0.572
local terms energy: -107.481824
where:
bonds (distance) C4'-P energy: -25.206
bonds (distance) P-C4' energy: -23.560
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -13.650
tors. eta vs tors. theta energy: -18.622
Dist. restrs. and SS energy: 14.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -520.380307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.380307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.658399 (E_RNA)
where:
Base-Base interactions energy: -373.780
where: short stacking energy: -153.458
Base-Backbone interact. energy: -0.532
local terms energy: -148.345967
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -45.565
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: 2, replica: 7
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -502.841798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.841798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.334502 (E_RNA)
where:
Base-Base interactions energy: -364.192
where: short stacking energy: -135.971
Base-Backbone interact. energy: -2.610
local terms energy: -143.532200
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -34.691
Dist. restrs. and SS energy: 7.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -459.845791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.096646 (E_RNA)
where:
Base-Base interactions energy: -327.845
where: short stacking energy: -143.876
Base-Backbone interact. energy: -0.395
local terms energy: -133.834418
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -17.476
tors. eta vs tors. theta energy: -35.661
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -390.108411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.108411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.529713 (E_RNA)
where:
Base-Base interactions energy: -275.156
where: short stacking energy: -110.075
Base-Backbone interact. energy: -0.674
local terms energy: -120.699555
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -23.890
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -382.463456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.463456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.259727 (E_RNA)
where:
Base-Base interactions energy: -267.288
where: short stacking energy: -106.891
Base-Backbone interact. energy: -0.822
local terms energy: -118.149630
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -11.923
tors. eta vs tors. theta energy: -26.784
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: 6, replica: 3
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -402.378369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.378369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.947867 (E_RNA)
where:
Base-Base interactions energy: -290.920
where: short stacking energy: -120.228
Base-Backbone interact. energy: -0.602
local terms energy: -116.940491
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -24.177
flat angles C4'-P-C4' energy: -23.836
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -29.763
Dist. restrs. and SS energy: 5.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -327.962143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.962143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.190464 (E_RNA)
where:
Base-Base interactions energy: -232.319
where: short stacking energy: -80.915
Base-Backbone interact. energy: -0.696
local terms energy: -104.175188
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -16.899
tors. eta vs tors. theta energy: -14.216
Dist. restrs. and SS energy: 9.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -275.009904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.009904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.642238 (E_RNA)
where:
Base-Base interactions energy: -179.737
where: short stacking energy: -71.099
Base-Backbone interact. energy: -0.011
local terms energy: -104.894626
where:
bonds (distance) C4'-P energy: -24.942
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -23.610
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -15.667
Dist. restrs. and SS energy: 9.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -518.398811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.398811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.518329 (E_RNA)
where:
Base-Base interactions energy: -376.913
where: short stacking energy: -162.539
Base-Backbone interact. energy: -0.123
local terms energy: -142.482542
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -43.798
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: 2, replica: 7
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -506.589553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.589553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.798989 (E_RNA)
where:
Base-Base interactions energy: -373.176
where: short stacking energy: -144.547
Base-Backbone interact. energy: -1.789
local terms energy: -139.833519
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -39.150
Dist. restrs. and SS energy: 8.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -455.541314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.541314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.567846 (E_RNA)
where:
Base-Base interactions energy: -328.939
where: short stacking energy: -133.924
Base-Backbone interact. energy: 0.612
local terms energy: -129.886510
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -20.054
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -16.531
tors. eta vs tors. theta energy: -30.115
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -402.768469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.768469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.347529 (E_RNA)
where:
Base-Base interactions energy: -295.044
where: short stacking energy: -120.883
Base-Backbone interact. energy: 3.130
local terms energy: -115.433799
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -23.241
Dist. restrs. and SS energy: 4.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -415.878429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.878429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.629762 (E_RNA)
where:
Base-Base interactions energy: -296.162
where: short stacking energy: -120.610
Base-Backbone interact. energy: 0.016
local terms energy: -120.483826
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -25.197
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -391.244772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.244772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.505509 (E_RNA)
where:
Base-Base interactions energy: -285.894
where: short stacking energy: -116.547
Base-Backbone interact. energy: 0.467
local terms energy: -108.078304
where:
bonds (distance) C4'-P energy: -19.590
bonds (distance) P-C4' energy: -22.982
flat angles C4'-P-C4' energy: -24.279
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -25.985
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -328.890725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.890725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.014512 (E_RNA)
where:
Base-Base interactions energy: -244.987
where: short stacking energy: -87.634
Base-Backbone interact. energy: -0.614
local terms energy: -93.413834
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -26.918
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -15.292
Dist. restrs. and SS energy: 10.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -256.986324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.986324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.358625 (E_RNA)
where:
Base-Base interactions energy: -181.916
where: short stacking energy: -60.248
Base-Backbone interact. energy: -1.161
local terms energy: -81.370935
where:
bonds (distance) C4'-P energy: -15.115
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -19.320
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -12.427
Dist. restrs. and SS energy: 6.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -536.823863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.823863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.401593 (E_RNA)
where:
Base-Base interactions energy: -374.478
where: short stacking energy: -162.115
Base-Backbone interact. energy: -0.001
local terms energy: -163.922329
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -33.868
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -48.974
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: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -492.992966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.992966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.465973 (E_RNA)
where:
Base-Base interactions energy: -362.066
where: short stacking energy: -132.441
Base-Backbone interact. energy: -1.436
local terms energy: -137.963659
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -16.925
tors. eta vs tors. theta energy: -40.163
Dist. restrs. and SS energy: 8.473 (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: 4
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -464.373962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.373962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.421646 (E_RNA)
where:
Base-Base interactions energy: -339.104
where: short stacking energy: -133.895
Base-Backbone interact. energy: 0.268
local terms energy: -130.206534
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -18.599
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -31.880
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.621 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -441.120770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.120770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.400297 (E_RNA)
where:
Base-Base interactions energy: -307.939
where: short stacking energy: -119.135
Base-Backbone interact. energy: -2.093
local terms energy: -131.368334
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -27.621
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -403.900566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.900566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.271653 (E_RNA)
where:
Base-Base interactions energy: -287.307
where: short stacking energy: -114.156
Base-Backbone interact. energy: 3.584
local terms energy: -127.548731
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -25.619
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -385.161818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.161818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.172737 (E_RNA)
where:
Base-Base interactions energy: -280.821
where: short stacking energy: -111.916
Base-Backbone interact. energy: -0.654
local terms energy: -107.697694
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -18.626
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: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -335.030807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.188428 (E_RNA)
where:
Base-Base interactions energy: -234.036
where: short stacking energy: -91.060
Base-Backbone interact. energy: -0.187
local terms energy: -109.503967
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -21.167
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -16.073
Dist. restrs. and SS energy: 8.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -269.169785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.169785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.034417 (E_RNA)
where:
Base-Base interactions energy: -175.006
where: short stacking energy: -76.765
Base-Backbone interact. energy: -0.677
local terms energy: -104.334956
where:
bonds (distance) C4'-P energy: -31.803
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -8.615
Dist. restrs. and SS energy: 8.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -536.499997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.499997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.989691 (E_RNA)
where:
Base-Base interactions energy: -374.148
where: short stacking energy: -162.839
Base-Backbone interact. energy: -0.001
local terms energy: -163.841197
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -33.661
flat angles C4'-P-C4' energy: -34.578
flat angles P-C4'-P energy: -21.891
tors. eta vs tors. theta energy: -48.489
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: 206
Temperature: 0.964286
Total energy: -495.549567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.549567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.000360 (E_RNA)
where:
Base-Base interactions energy: -360.649
where: short stacking energy: -141.638
Base-Backbone interact. energy: -1.396
local terms energy: -142.955455
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -15.566
tors. eta vs tors. theta energy: -41.423
Dist. restrs. and SS energy: 9.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -445.131012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.131012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.310453 (E_RNA)
where:
Base-Base interactions energy: -319.881
where: short stacking energy: -124.775
Base-Backbone interact. energy: -0.967
local terms energy: -127.358532
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -28.416
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -427.457432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.457432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.714168 (E_RNA)
where:
Base-Base interactions energy: -294.940
where: short stacking energy: -110.298
Base-Backbone interact. energy: -1.518
local terms energy: -131.255642
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -30.085
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -26.461
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -402.407871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.407871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.497359 (E_RNA)
where:
Base-Base interactions energy: -285.789
where: short stacking energy: -116.406
Base-Backbone interact. energy: -0.928
local terms energy: -118.780310
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -25.323
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -27.401
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: 8
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -365.354021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.354021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.930968 (E_RNA)
where:
Base-Base interactions energy: -259.440
where: short stacking energy: -98.083
Base-Backbone interact. energy: 0.096
local terms energy: -108.587278
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -22.495
flat angles C4'-P-C4' energy: -18.545
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -29.667
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -317.684256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.684256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.942730 (E_RNA)
where:
Base-Base interactions energy: -217.397
where: short stacking energy: -93.175
Base-Backbone interact. energy: -1.062
local terms energy: -111.623525
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -20.007
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -20.731
Dist. restrs. and SS energy: 11.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -307.013728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.013728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.395487 (E_RNA)
where:
Base-Base interactions energy: -220.302
where: short stacking energy: -84.047
Base-Backbone interact. energy: -0.732
local terms energy: -93.361849
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -17.401
flat angles C4'-P-C4' energy: -17.426
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -14.115
Dist. restrs. and SS energy: 7.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -528.138517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.138517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.650769 (E_RNA)
where:
Base-Base interactions energy: -376.525
where: short stacking energy: -158.125
Base-Backbone interact. energy: -0.006
local terms energy: -153.119263
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -31.341
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -17.550
tors. eta vs tors. theta energy: -47.607
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: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -505.449091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.449091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.313750 (E_RNA)
where:
Base-Base interactions energy: -378.205
where: short stacking energy: -145.398
Base-Backbone interact. energy: -0.554
local terms energy: -134.555066
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -25.026
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -35.822
Dist. restrs. and SS energy: 7.865 (S_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: 207
Temperature: 1.028571
Total energy: -433.682881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.682881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.173760 (E_RNA)
where:
Base-Base interactions energy: -312.914
where: short stacking energy: -127.970
Base-Backbone interact. energy: -0.506
local terms energy: -127.220589
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -20.669
tors. eta vs tors. theta energy: -29.143
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.467 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -396.798915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.798915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.603701 (E_RNA)
where:
Base-Base interactions energy: -282.216
where: short stacking energy: -117.411
Base-Backbone interact. energy: -0.148
local terms energy: -124.239254
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -21.446
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -30.779
Dist. restrs. and SS energy: 9.805 (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: 3
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -400.983480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.983480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.249998 (E_RNA)
where:
Base-Base interactions energy: -285.581
where: short stacking energy: -111.346
Base-Backbone interact. energy: 0.633
local terms energy: -118.301651
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -28.661
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -391.400376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.400376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.263909 (E_RNA)
where:
Base-Base interactions energy: -281.480
where: short stacking energy: -102.240
Base-Backbone interact. energy: -0.251
local terms energy: -110.533588
where:
bonds (distance) C4'-P energy: -18.984
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -23.302
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -22.447
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -306.654250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.574505 (E_RNA)
where:
Base-Base interactions energy: -215.372
where: short stacking energy: -80.983
Base-Backbone interact. energy: -1.392
local terms energy: -97.810748
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -15.266
Dist. restrs. and SS energy: 7.920 (S_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: 207
Temperature: 1.350000
Total energy: -342.562016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.562016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.919970 (E_RNA)
where:
Base-Base interactions energy: -246.671
where: short stacking energy: -103.817
Base-Backbone interact. energy: -0.346
local terms energy: -98.903562
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -16.616
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: -24.095
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -510.888337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.427133 (E_RNA)
where:
Base-Base interactions energy: -366.328
where: short stacking energy: -156.217
Base-Backbone interact. energy: -0.834
local terms energy: -145.265597
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -43.793
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -505.095442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.095442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.798776 (E_RNA)
where:
Base-Base interactions energy: -368.881
where: short stacking energy: -145.829
Base-Backbone interact. energy: -0.404
local terms energy: -144.514466
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -38.843
Dist. restrs. and SS energy: 8.703 (S_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: 208
Temperature: 1.028571
Total energy: -433.538319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.538319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.285839 (E_RNA)
where:
Base-Base interactions energy: -306.477
where: short stacking energy: -122.918
Base-Backbone interact. energy: 0.796
local terms energy: -131.122134
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -23.458
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -33.507
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -406.012149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.012149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.811215 (E_RNA)
where:
Base-Base interactions energy: -284.406
where: short stacking energy: -116.832
Base-Backbone interact. energy: 1.251
local terms energy: -128.656236
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -29.941
flat angles C4'-P-C4' energy: -27.068
flat angles P-C4'-P energy: -19.259
tors. eta vs tors. theta energy: -29.920
Dist. restrs. and SS energy: 5.799 (S_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: 208
Temperature: 1.157143
Total energy: -394.516273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.516273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.134511 (E_RNA)
where:
Base-Base interactions energy: -267.331
where: short stacking energy: -101.407
Base-Backbone interact. energy: -2.689
local terms energy: -126.113771
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -28.522
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -393.649532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.649532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.838749 (E_RNA)
where:
Base-Base interactions energy: -269.139
where: short stacking energy: -104.876
Base-Backbone interact. energy: -1.327
local terms energy: -124.372075
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -24.739
flat angles P-C4'-P energy: -14.576
tors. eta vs tors. theta energy: -28.454
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -327.951559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.951559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.337485 (E_RNA)
where:
Base-Base interactions energy: -228.111
where: short stacking energy: -93.043
Base-Backbone interact. energy: -0.467
local terms energy: -105.758704
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -18.819
Dist. restrs. and SS energy: 6.386 (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: 208
Temperature: 1.350000
Total energy: -327.740802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.740802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.066191 (E_RNA)
where:
Base-Base interactions energy: -247.535
where: short stacking energy: -95.114
Base-Backbone interact. energy: 2.172
local terms energy: -88.815445
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -17.093
flat angles C4'-P-C4' energy: -18.945
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: -23.667
Dist. restrs. and SS energy: 4.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -521.090333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.090333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.312108 (E_RNA)
where:
Base-Base interactions energy: -369.865
where: short stacking energy: -155.698
Base-Backbone interact. energy: -0.705
local terms energy: -151.741423
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -44.527
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -494.683748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.683748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.317508 (E_RNA)
where:
Base-Base interactions energy: -363.297
where: short stacking energy: -129.632
Base-Backbone interact. energy: -1.317
local terms energy: -138.702923
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -27.145
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -36.328
Dist. restrs. and SS energy: 8.634 (S_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: 209
Temperature: 1.028571
Total energy: -455.603563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.603563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.295349 (E_RNA)
where:
Base-Base interactions energy: -323.146
where: short stacking energy: -134.630
Base-Backbone interact. energy: -0.121
local terms energy: -133.750972
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -27.838
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -31.219
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -394.788629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.788629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.581736 (E_RNA)
where:
Base-Base interactions energy: -273.268
where: short stacking energy: -114.915
Base-Backbone interact. energy: -0.726
local terms energy: -121.587088
where:
bonds (distance) C4'-P energy: -29.247
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -21.042
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -29.098
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -396.619318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.619318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.087273 (E_RNA)
where:
Base-Base interactions energy: -285.729
where: short stacking energy: -117.415
Base-Backbone interact. energy: 0.589
local terms energy: -120.946815
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -24.600
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: 6, replica: 3
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -384.036303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.036303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.215113 (E_RNA)
where:
Base-Base interactions energy: -269.778
where: short stacking energy: -104.969
Base-Backbone interact. energy: 0.551
local terms energy: -116.987547
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -26.680
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -24.614
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: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -331.085463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.085463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.864996 (E_RNA)
where:
Base-Base interactions energy: -246.026
where: short stacking energy: -105.457
Base-Backbone interact. energy: -0.244
local terms energy: -89.595201
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -22.848
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: -21.787
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -304.329404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.329404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.687783 (E_RNA)
where:
Base-Base interactions energy: -215.563
where: short stacking energy: -83.055
Base-Backbone interact. energy: -1.291
local terms energy: -94.426971
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -23.306
flat angles C4'-P-C4' energy: -20.994
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -15.079
Dist. restrs. and SS energy: 5.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -521.523426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.224210 (E_RNA)
where:
Base-Base interactions energy: -372.490
where: short stacking energy: -157.701
Base-Backbone interact. energy: -0.009
local terms energy: -150.725732
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -495.331731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.331731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.131163 (E_RNA)
where:
Base-Base interactions energy: -361.842
where: short stacking energy: -141.880
Base-Backbone interact. energy: -1.472
local terms energy: -137.817117
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -21.822
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -38.104
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -465.723306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.723306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.847561 (E_RNA)
where:
Base-Base interactions energy: -331.273
where: short stacking energy: -140.191
Base-Backbone interact. energy: 0.173
local terms energy: -138.238487
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -37.740
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.491 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -395.817597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.817597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.486336 (E_RNA)
where:
Base-Base interactions energy: -294.834
where: short stacking energy: -108.462
Base-Backbone interact. energy: 1.964
local terms energy: -104.616824
where:
bonds (distance) C4'-P energy: -19.776
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -18.373
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -18.634
Dist. restrs. and SS energy: 1.669 (S_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: 210
Temperature: 1.157143
Total energy: -412.937230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.937230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.678587 (E_RNA)
where:
Base-Base interactions energy: -289.294
where: short stacking energy: -118.192
Base-Backbone interact. energy: -1.221
local terms energy: -126.163291
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -20.669
tors. eta vs tors. theta energy: -29.862
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -392.154938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.154938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.187454 (E_RNA)
where:
Base-Base interactions energy: -267.974
where: short stacking energy: -106.675
Base-Backbone interact. energy: -0.612
local terms energy: -124.601441
where:
bonds (distance) C4'-P energy: -23.190
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -28.806
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: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -325.216651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.216651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.589389 (E_RNA)
where:
Base-Base interactions energy: -227.359
where: short stacking energy: -86.897
Base-Backbone interact. energy: -0.360
local terms energy: -102.870048
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -23.577
flat angles P-C4'-P energy: -8.784
tors. eta vs tors. theta energy: -14.816
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: 8, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -320.716713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.716713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.574758 (E_RNA)
where:
Base-Base interactions energy: -230.126
where: short stacking energy: -87.109
Base-Backbone interact. energy: -1.462
local terms energy: -95.987031
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -17.789
flat angles C4'-P-C4' energy: -21.562
flat angles P-C4'-P energy: -18.241
tors. eta vs tors. theta energy: -16.966
Dist. restrs. and SS energy: 6.858 (S_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: 211
Temperature: 0.900000
Total energy: -526.029292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.029292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.858439 (E_RNA)
where:
Base-Base interactions energy: -371.195
where: short stacking energy: -157.529
Base-Backbone interact. energy: -0.006
local terms energy: -156.657828
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -47.208
Dist. restrs. and SS energy: 1.829 (S_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: 211
Temperature: 0.964286
Total energy: -499.142274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.142274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.127061 (E_RNA)
where:
Base-Base interactions energy: -364.754
where: short stacking energy: -138.249
Base-Backbone interact. energy: 0.258
local terms energy: -141.631201
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -24.581
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -37.814
Dist. restrs. and SS energy: 6.985 (S_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: 211
Temperature: 1.028571
Total energy: -454.463091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.463091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.551126 (E_RNA)
where:
Base-Base interactions energy: -321.568
where: short stacking energy: -134.053
Base-Backbone interact. energy: -0.015
local terms energy: -133.875128
where:
bonds (distance) C4'-P energy: -33.803
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -34.239
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -434.413371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.413371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.467746 (E_RNA)
where:
Base-Base interactions energy: -302.528
where: short stacking energy: -125.758
Base-Backbone interact. energy: -0.576
local terms energy: -132.363560
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -25.197
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -34.205
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: 8
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -362.735563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.735563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.319579 (E_RNA)
where:
Base-Base interactions energy: -263.541
where: short stacking energy: -95.210
Base-Backbone interact. energy: -1.033
local terms energy: -100.744928
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -21.536
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -17.290
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -391.220179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.220179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.881446 (E_RNA)
where:
Base-Base interactions energy: -277.062
where: short stacking energy: -104.433
Base-Backbone interact. energy: -1.137
local terms energy: -117.682771
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -30.112
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. 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: -339.685591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.685591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.644755 (E_RNA)
where:
Base-Base interactions energy: -248.760
where: short stacking energy: -102.627
Base-Backbone interact. energy: 1.704
local terms energy: -97.589148
where:
bonds (distance) C4'-P energy: -12.097
bonds (distance) P-C4' energy: -19.723
flat angles C4'-P-C4' energy: -20.684
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -24.097
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -334.931285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.931285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.846911 (E_RNA)
where:
Base-Base interactions energy: -238.437
where: short stacking energy: -87.597
Base-Backbone interact. energy: -1.403
local terms energy: -102.006328
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -20.506
flat angles C4'-P-C4' energy: -23.711
flat angles P-C4'-P energy: -18.195
tors. eta vs tors. theta energy: -16.114
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -522.735855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.735855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.767646 (E_RNA)
where:
Base-Base interactions energy: -376.933
where: short stacking energy: -163.463
Base-Backbone interact. energy: -0.004
local terms energy: -147.830538
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -44.863
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: 2, replica: 7
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -493.528664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.528664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.411065 (E_RNA)
where:
Base-Base interactions energy: -360.749
where: short stacking energy: -133.710
Base-Backbone interact. energy: -1.598
local terms energy: -139.064106
where:
bonds (distance) C4'-P energy: -29.961
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -38.247
Dist. restrs. and SS energy: 7.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -476.870112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.870112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.344505 (E_RNA)
where:
Base-Base interactions energy: -342.660
where: short stacking energy: -134.654
Base-Backbone interact. energy: 1.725
local terms energy: -136.409502
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -20.524
flat angles C4'-P-C4' energy: -25.737
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -35.295
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: 4, replica: 6
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -427.412249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.412249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.556543 (E_RNA)
where:
Base-Base interactions energy: -300.520
where: short stacking energy: -122.750
Base-Backbone interact. energy: -0.567
local terms energy: -128.469788
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -29.785
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: 5, replica: 3
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -366.671320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.671320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.549525 (E_RNA)
where:
Base-Base interactions energy: -264.523
where: short stacking energy: -110.131
Base-Backbone interact. energy: -0.595
local terms energy: -103.431583
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -21.821
flat angles C4'-P-C4' energy: -25.355
flat angles P-C4'-P energy: -15.282
tors. eta vs tors. theta energy: -19.863
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: 6, replica: 8
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -382.623824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.623824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.122833 (E_RNA)
where:
Base-Base interactions energy: -267.530
where: short stacking energy: -103.912
Base-Backbone interact. energy: -0.179
local terms energy: -117.413798
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -24.965
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -353.334920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.926329 (E_RNA)
where:
Base-Base interactions energy: -251.962
where: short stacking energy: -104.215
Base-Backbone interact. energy: -0.137
local terms energy: -112.826760
where:
bonds (distance) C4'-P energy: -20.505
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -27.822
Dist. restrs. and SS energy: 11.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -301.350346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.423097 (E_RNA)
where:
Base-Base interactions energy: -202.748
where: short stacking energy: -76.770
Base-Backbone interact. energy: -1.136
local terms energy: -105.806339
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -15.324
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -18.876
Dist. restrs. and SS energy: 8.073 (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: 213
Temperature: 0.900000
Total energy: -508.300076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.300076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.044877 (E_RNA)
where:
Base-Base interactions energy: -368.198
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.157
local terms energy: -143.315508
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -24.887
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -41.145
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -493.192931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.192931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.253502 (E_RNA)
where:
Base-Base interactions energy: -356.580
where: short stacking energy: -133.055
Base-Backbone interact. energy: -0.013
local terms energy: -143.660270
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -38.535
Dist. restrs. and SS energy: 7.061 (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: 4
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -471.252519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.252519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.487478 (E_RNA)
where:
Base-Base interactions energy: -334.149
where: short stacking energy: -135.075
Base-Backbone interact. energy: -0.244
local terms energy: -137.094847
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -35.389
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -444.564207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.564207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.306123 (E_RNA)
where:
Base-Base interactions energy: -319.443
where: short stacking energy: -124.015
Base-Backbone interact. energy: -0.461
local terms energy: -127.402055
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -32.003
Dist. restrs. and SS energy: 2.742 (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: 3
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -392.561367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.561367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.649865 (E_RNA)
where:
Base-Base interactions energy: -280.666
where: short stacking energy: -109.513
Base-Backbone interact. energy: -0.416
local terms energy: -112.567612
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -25.486
flat angles P-C4'-P energy: -15.628
tors. eta vs tors. theta energy: -25.272
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -410.880177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.880177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.764240 (E_RNA)
where:
Base-Base interactions energy: -280.372
where: short stacking energy: -108.938
Base-Backbone interact. energy: -1.470
local terms energy: -132.922749
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -23.361
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -29.874
Dist. restrs. and SS energy: 3.884 (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: 213
Temperature: 1.285714
Total energy: -337.769279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.769279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.777429 (E_RNA)
where:
Base-Base interactions energy: -239.751
where: short stacking energy: -99.256
Base-Backbone interact. energy: -1.321
local terms energy: -103.705225
where:
bonds (distance) C4'-P energy: -10.680
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -22.352
flat angles P-C4'-P energy: -19.488
tors. eta vs tors. theta energy: -24.390
Dist. restrs. and SS energy: 7.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -300.673177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.673177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.439893 (E_RNA)
where:
Base-Base interactions energy: -217.268
where: short stacking energy: -81.244
Base-Backbone interact. energy: -2.005
local terms energy: -92.167037
where:
bonds (distance) C4'-P energy: -15.860
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -12.312
Dist. restrs. and SS energy: 10.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -524.334817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.334817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.549874 (E_RNA)
where:
Base-Base interactions energy: -384.817
where: short stacking energy: -160.604
Base-Backbone interact. energy: -0.005
local terms energy: -140.728035
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -21.569
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -43.337
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: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -492.633101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.633101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.276291 (E_RNA)
where:
Base-Base interactions energy: -369.247
where: short stacking energy: -139.392
Base-Backbone interact. energy: -1.947
local terms energy: -128.082962
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -24.673
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -34.623
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: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -460.457495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.457495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.831657 (E_RNA)
where:
Base-Base interactions energy: -336.668
where: short stacking energy: -137.364
Base-Backbone interact. energy: -0.014
local terms energy: -124.150066
where:
bonds (distance) C4'-P energy: -24.158
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -35.104
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: 6
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -416.978800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.978800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.627105 (E_RNA)
where:
Base-Base interactions energy: -307.048
where: short stacking energy: -121.433
Base-Backbone interact. energy: -0.623
local terms energy: -114.956145
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -10.078
tors. eta vs tors. theta energy: -29.195
Dist. restrs. and SS energy: 5.648 (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: 3
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -389.388244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.388244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.844087 (E_RNA)
where:
Base-Base interactions energy: -274.758
where: short stacking energy: -98.606
Base-Backbone interact. energy: 1.205
local terms energy: -118.291524
where:
bonds (distance) C4'-P energy: -28.619
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -26.164
flat angles P-C4'-P energy: -19.037
tors. eta vs tors. theta energy: -21.051
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -374.405565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.405565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.645747 (E_RNA)
where:
Base-Base interactions energy: -263.599
where: short stacking energy: -96.973
Base-Backbone interact. energy: -0.581
local terms energy: -112.465998
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -24.177
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -322.986003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.986003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.758262 (E_RNA)
where:
Base-Base interactions energy: -228.726
where: short stacking energy: -85.700
Base-Backbone interact. energy: 0.063
local terms energy: -100.370391
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -16.447
tors. eta vs tors. theta energy: -18.943
Dist. restrs. and SS energy: 5.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -336.826032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.935732 (E_RNA)
where:
Base-Base interactions energy: -242.993
where: short stacking energy: -94.047
Base-Backbone interact. energy: 1.082
local terms energy: -102.025198
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -23.791
flat angles C4'-P-C4' energy: -17.756
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -21.089
Dist. restrs. and SS energy: 7.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -519.487690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.487690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.913358 (E_RNA)
where:
Base-Base interactions energy: -378.855
where: short stacking energy: -159.001
Base-Backbone interact. energy: -0.372
local terms energy: -141.687058
where:
bonds (distance) C4'-P energy: -21.920
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -25.782
tors. eta vs tors. theta energy: -45.784
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: 215
Temperature: 0.964286
Total energy: -501.458967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.458967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.815284 (E_RNA)
where:
Base-Base interactions energy: -366.643
where: short stacking energy: -144.972
Base-Backbone interact. energy: 1.277
local terms energy: -144.449242
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -35.688
Dist. restrs. and SS energy: 8.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -470.312949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.312949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.483509 (E_RNA)
where:
Base-Base interactions energy: -331.070
where: short stacking energy: -135.211
Base-Backbone interact. energy: -0.351
local terms energy: -139.516032
where:
bonds (distance) C4'-P energy: -20.626
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -35.449
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -33.574
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -411.190678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.190678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.843457 (E_RNA)
where:
Base-Base interactions energy: -298.193
where: short stacking energy: -113.051
Base-Backbone interact. energy: -0.844
local terms energy: -112.806390
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -27.885
flat angles P-C4'-P energy: -11.603
tors. eta vs tors. theta energy: -23.233
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -400.690133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.690133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.472210 (E_RNA)
where:
Base-Base interactions energy: -291.499
where: short stacking energy: -111.055
Base-Backbone interact. energy: 1.616
local terms energy: -113.588843
where:
bonds (distance) C4'-P energy: -14.180
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -28.193
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -390.121836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.121836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.378015 (E_RNA)
where:
Base-Base interactions energy: -271.233
where: short stacking energy: -99.985
Base-Backbone interact. energy: 1.628
local terms energy: -121.773368
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -25.027
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: 7, replica: 5
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -332.870051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.870051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.483784 (E_RNA)
where:
Base-Base interactions energy: -248.957
where: short stacking energy: -91.880
Base-Backbone interact. energy: -0.073
local terms energy: -87.453735
where:
bonds (distance) C4'-P energy: -15.353
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -18.938
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -13.712
Dist. restrs. and SS energy: 3.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -338.760962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.760962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.994348 (E_RNA)
where:
Base-Base interactions energy: -252.741
where: short stacking energy: -88.100
Base-Backbone interact. energy: -1.174
local terms energy: -89.079375
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -12.605
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -13.363
Dist. restrs. and SS energy: 4.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -528.631762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.631762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.429395 (E_RNA)
where:
Base-Base interactions energy: -378.245
where: short stacking energy: -161.930
Base-Backbone interact. energy: -0.111
local terms energy: -152.073789
where:
bonds (distance) C4'-P energy: -26.252
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -34.618
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -43.836
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -486.418730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.418730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.900422 (E_RNA)
where:
Base-Base interactions energy: -353.942
where: short stacking energy: -141.643
Base-Backbone interact. energy: -2.073
local terms energy: -138.884894
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -26.692
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -35.583
Dist. restrs. and SS energy: 8.482 (S_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: 216
Temperature: 1.028571
Total energy: -453.767124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.976348 (E_RNA)
where:
Base-Base interactions energy: -319.709
where: short stacking energy: -124.516
Base-Backbone interact. energy: -0.582
local terms energy: -133.701598
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -27.964
flat angles P-C4'-P energy: -16.587
tors. eta vs tors. theta energy: -30.549
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -426.063949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.063949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.594123 (E_RNA)
where:
Base-Base interactions energy: -299.775
where: short stacking energy: -121.364
Base-Backbone interact. energy: -1.054
local terms energy: -126.764544
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -25.198
flat angles C4'-P-C4' energy: -26.565
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -27.746
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -409.311580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.311580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.428136 (E_RNA)
where:
Base-Base interactions energy: -296.733
where: short stacking energy: -106.323
Base-Backbone interact. energy: 1.121
local terms energy: -117.816910
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -23.564
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -374.710844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.710844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.497915 (E_RNA)
where:
Base-Base interactions energy: -262.922
where: short stacking energy: -94.320
Base-Backbone interact. energy: -0.510
local terms energy: -112.065940
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -18.119
tors. eta vs tors. theta energy: -23.789
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -346.335316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.860476 (E_RNA)
where:
Base-Base interactions energy: -238.967
where: short stacking energy: -98.777
Base-Backbone interact. energy: -1.016
local terms energy: -109.877364
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -19.560
Dist. restrs. and SS energy: 3.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -321.286488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.286488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.396996 (E_RNA)
where:
Base-Base interactions energy: -236.608
where: short stacking energy: -87.310
Base-Backbone interact. energy: -0.551
local terms energy: -89.237747
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -10.406
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: -19.646
Dist. restrs. and SS energy: 5.111 (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: 1
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -523.805320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.805320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.604219 (E_RNA)
where:
Base-Base interactions energy: -373.783
where: short stacking energy: -157.129
Base-Backbone interact. energy: -0.048
local terms energy: -150.773310
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -497.604937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.604937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.050286 (E_RNA)
where:
Base-Base interactions energy: -362.300
where: short stacking energy: -142.359
Base-Backbone interact. energy: -1.248
local terms energy: -141.502613
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -37.364
Dist. restrs. and SS energy: 7.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -454.456420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.456420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.673976 (E_RNA)
where:
Base-Base interactions energy: -318.837
where: short stacking energy: -129.785
Base-Backbone interact. energy: 0.005
local terms energy: -135.841897
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -30.582
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: 3
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -437.805017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.805017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.099166 (E_RNA)
where:
Base-Base interactions energy: -308.670
where: short stacking energy: -125.788
Base-Backbone interact. energy: -1.353
local terms energy: -130.076002
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -33.641
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -397.992528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.992528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.507682 (E_RNA)
where:
Base-Base interactions energy: -280.198
where: short stacking energy: -116.233
Base-Backbone interact. energy: -0.792
local terms energy: -118.517717
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -25.355
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -25.724
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: 6, replica: 2
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -379.757047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.757047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.973831 (E_RNA)
where:
Base-Base interactions energy: -274.141
where: short stacking energy: -111.893
Base-Backbone interact. energy: -0.198
local terms energy: -107.634821
where:
bonds (distance) C4'-P energy: -23.063
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -16.592
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -21.310
Dist. restrs. and SS energy: 2.217 (S_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: 217
Temperature: 1.285714
Total energy: -379.941827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.941827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.442008 (E_RNA)
where:
Base-Base interactions energy: -277.345
where: short stacking energy: -104.684
Base-Backbone interact. energy: -1.389
local terms energy: -102.708049
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -22.307
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -25.053
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -342.357709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.357709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.330342 (E_RNA)
where:
Base-Base interactions energy: -239.948
where: short stacking energy: -90.897
Base-Backbone interact. energy: 1.907
local terms energy: -108.624626
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -20.500
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -16.475
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -524.490589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.490589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.808377 (E_RNA)
where:
Base-Base interactions energy: -380.795
where: short stacking energy: -159.530
Base-Backbone interact. energy: -0.023
local terms energy: -144.990399
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -25.457
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -42.437
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -499.614178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.614178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.446278 (E_RNA)
where:
Base-Base interactions energy: -364.197
where: short stacking energy: -143.120
Base-Backbone interact. energy: -1.246
local terms energy: -144.003512
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -37.604
Dist. restrs. and SS energy: 9.832 (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: 218
Temperature: 1.028571
Total energy: -440.708061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.708061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.636320 (E_RNA)
where:
Base-Base interactions energy: -306.727
where: short stacking energy: -118.070
Base-Backbone interact. energy: -0.557
local terms energy: -135.352361
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -30.658
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -436.133784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.133784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.487597 (E_RNA)
where:
Base-Base interactions energy: -300.646
where: short stacking energy: -122.872
Base-Backbone interact. energy: 0.064
local terms energy: -136.602160
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -27.822
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -394.699032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.699032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.065365 (E_RNA)
where:
Base-Base interactions energy: -293.418
where: short stacking energy: -105.701
Base-Backbone interact. energy: 3.007
local terms energy: -106.654653
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -7.572
tors. eta vs tors. theta energy: -20.118
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: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -369.145141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.145141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.805256 (E_RNA)
where:
Base-Base interactions energy: -252.350
where: short stacking energy: -104.578
Base-Backbone interact. energy: -0.309
local terms energy: -121.240491
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -25.146
Dist. restrs. and SS energy: 4.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -400.106807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.106807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.687981 (E_RNA)
where:
Base-Base interactions energy: -280.761
where: short stacking energy: -109.923
Base-Backbone interact. energy: -1.316
local terms energy: -120.611740
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -28.819
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: 8, replica: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -297.919927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.919927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.764492 (E_RNA)
where:
Base-Base interactions energy: -214.255
where: short stacking energy: -75.899
Base-Backbone interact. energy: -1.151
local terms energy: -90.323803
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -15.362
flat angles P-C4'-P energy: -5.805
tors. eta vs tors. theta energy: -17.811
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -515.112641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.112641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.522286 (E_RNA)
where:
Base-Base interactions energy: -377.688
where: short stacking energy: -156.711
Base-Backbone interact. energy: -0.055
local terms energy: -138.779642
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -39.225
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -484.497443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.497443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.342480 (E_RNA)
where:
Base-Base interactions energy: -353.675
where: short stacking energy: -131.399
Base-Backbone interact. energy: -1.578
local terms energy: -137.089599
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -34.490
Dist. restrs. and SS energy: 7.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -441.278794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.278794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.366814 (E_RNA)
where:
Base-Base interactions energy: -307.803
where: short stacking energy: -122.616
Base-Backbone interact. energy: -0.782
local terms energy: -134.782317
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -26.858
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -34.100
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: 4, replica: 4
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -429.498664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.498664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.950760 (E_RNA)
where:
Base-Base interactions energy: -301.085
where: short stacking energy: -119.668
Base-Backbone interact. energy: -0.438
local terms energy: -128.428363
where:
bonds (distance) C4'-P energy: -29.676
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -14.145
tors. eta vs tors. theta energy: -25.297
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -382.260897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.345099 (E_RNA)
where:
Base-Base interactions energy: -256.100
where: short stacking energy: -95.315
Base-Backbone interact. energy: -1.157
local terms energy: -127.088107
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -22.704
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -400.729566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.729566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.959523 (E_RNA)
where:
Base-Base interactions energy: -290.164
where: short stacking energy: -112.582
Base-Backbone interact. energy: -1.247
local terms energy: -113.548421
where:
bonds (distance) C4'-P energy: -19.975
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -26.695
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -24.685
Dist. restrs. and SS energy: 4.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -352.825319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.825319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.464984 (E_RNA)
where:
Base-Base interactions energy: -258.454
where: short stacking energy: -100.638
Base-Backbone interact. energy: -0.718
local terms energy: -98.292878
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -22.639
flat angles C4'-P-C4' energy: -23.520
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -17.456
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. 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: -252.321356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.843549 (E_RNA)
where:
Base-Base interactions energy: -184.975
where: short stacking energy: -73.478
Base-Backbone interact. energy: -1.366
local terms energy: -79.503343
where:
bonds (distance) C4'-P energy: -17.268
bonds (distance) P-C4' energy: -23.499
flat angles C4'-P-C4' energy: -18.218
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -8.147
Dist. restrs. and SS energy: 13.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -535.680087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.680087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.765310 (E_RNA)
where:
Base-Base interactions energy: -382.334
where: short stacking energy: -153.515
Base-Backbone interact. energy: -0.148
local terms energy: -154.283070
where:
bonds (distance) C4'-P energy: -27.090
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -42.891
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: 2, replica: 7
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -487.629787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.629787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.019177 (E_RNA)
where:
Base-Base interactions energy: -353.196
where: short stacking energy: -134.779
Base-Backbone interact. energy: -1.209
local terms energy: -140.614249
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -33.895
Dist. restrs. and SS energy: 7.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -446.893571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.893571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.667617 (E_RNA)
where:
Base-Base interactions energy: -319.133
where: short stacking energy: -120.345
Base-Backbone interact. energy: -0.596
local terms energy: -128.937889
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -26.709
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -25.856
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: 4, replica: 4
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -438.393969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.393969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.813331 (E_RNA)
where:
Base-Base interactions energy: -309.776
where: short stacking energy: -124.712
Base-Backbone interact. energy: -0.750
local terms energy: -128.287723
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -25.958
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -389.358721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.358721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.258118 (E_RNA)
where:
Base-Base interactions energy: -281.934
where: short stacking energy: -117.560
Base-Backbone interact. energy: -0.378
local terms energy: -110.945873
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -23.153
flat angles C4'-P-C4' energy: -23.835
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -27.257
Dist. restrs. and SS energy: 3.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -394.924606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.924606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.466119 (E_RNA)
where:
Base-Base interactions energy: -278.855
where: short stacking energy: -114.557
Base-Backbone interact. energy: -1.472
local terms energy: -119.138847
where:
bonds (distance) C4'-P energy: -19.547
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -27.670
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -391.901748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.794795 (E_RNA)
where:
Base-Base interactions energy: -277.219
where: short stacking energy: -109.503
Base-Backbone interact. energy: -0.494
local terms energy: -116.082305
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -25.480
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: 220
Temperature: 1.350000
Total energy: -256.387212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.387212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.691883 (E_RNA)
where:
Base-Base interactions energy: -187.705
where: short stacking energy: -64.869
Base-Backbone interact. energy: 2.891
local terms energy: -84.259914
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -13.071
flat angles P-C4'-P energy: -12.966
tors. eta vs tors. theta energy: -7.887
Dist. restrs. and SS energy: 11.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -538.039004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.039004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.503351 (E_RNA)
where:
Base-Base interactions energy: -391.557
where: short stacking energy: -155.396
Base-Backbone interact. energy: -0.165
local terms energy: -148.781267
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -45.755
Dist. restrs. and SS energy: 2.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -476.544501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.544501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.339123 (E_RNA)
where:
Base-Base interactions energy: -339.700
where: short stacking energy: -122.483
Base-Backbone interact. energy: 2.621
local terms energy: -145.259293
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -28.796
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -34.768
Dist. restrs. and SS energy: 5.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -453.843597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.843597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.567230 (E_RNA)
where:
Base-Base interactions energy: -322.184
where: short stacking energy: -124.786
Base-Backbone interact. energy: -0.646
local terms energy: -134.737492
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -24.234
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -33.682
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: 4, replica: 4
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -459.871423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.871423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.133434 (E_RNA)
where:
Base-Base interactions energy: -325.204
where: short stacking energy: -133.880
Base-Backbone interact. energy: -0.505
local terms energy: -134.424496
where:
bonds (distance) C4'-P energy: -29.027
bonds (distance) P-C4' energy: -25.217
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -33.127
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -391.788271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.788271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.814107 (E_RNA)
where:
Base-Base interactions energy: -278.882
where: short stacking energy: -109.617
Base-Backbone interact. energy: 0.019
local terms energy: -117.951811
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -24.420
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -26.094
Dist. restrs. and SS energy: 5.026 (S_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: 221
Temperature: 1.221429
Total energy: -399.962357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.962357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.827835 (E_RNA)
where:
Base-Base interactions energy: -291.867
where: short stacking energy: -117.615
Base-Backbone interact. energy: -1.944
local terms energy: -109.075434
where:
bonds (distance) C4'-P energy: -25.793
bonds (distance) P-C4' energy: -22.987
flat angles C4'-P-C4' energy: -13.757
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -27.543
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -393.731317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.731317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.154909 (E_RNA)
where:
Base-Base interactions energy: -293.039
where: short stacking energy: -121.784
Base-Backbone interact. energy: -1.019
local terms energy: -102.096756
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -15.179
tors. eta vs tors. theta energy: -23.608
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -258.756139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.327159 (E_RNA)
where:
Base-Base interactions energy: -179.428
where: short stacking energy: -73.300
Base-Backbone interact. energy: -1.056
local terms energy: -96.842911
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -22.749
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -8.245
Dist. restrs. and SS energy: 18.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -538.135648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.135648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.213798 (E_RNA)
where:
Base-Base interactions energy: -390.979
where: short stacking energy: -162.387
Base-Backbone interact. energy: -0.197
local terms energy: -149.037810
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -44.938
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: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -477.610451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.610451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.487857 (E_RNA)
where:
Base-Base interactions energy: -350.038
where: short stacking energy: -141.692
Base-Backbone interact. energy: -1.413
local terms energy: -135.036364
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -23.495
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -36.207
Dist. restrs. and SS energy: 8.877 (S_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: 222
Temperature: 1.028571
Total energy: -461.987010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.987010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.213127 (E_RNA)
where:
Base-Base interactions energy: -324.529
where: short stacking energy: -135.103
Base-Backbone interact. energy: 0.670
local terms energy: -138.354662
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -35.662
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -433.271709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.271709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.987253 (E_RNA)
where:
Base-Base interactions energy: -310.069
where: short stacking energy: -119.621
Base-Backbone interact. energy: -0.499
local terms energy: -123.419243
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -14.187
tors. eta vs tors. theta energy: -28.348
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -398.059158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.059158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.141651 (E_RNA)
where:
Base-Base interactions energy: -284.383
where: short stacking energy: -117.324
Base-Backbone interact. energy: -0.446
local terms energy: -116.313140
where:
bonds (distance) C4'-P energy: -21.602
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -27.421
flat angles P-C4'-P energy: -15.923
tors. eta vs tors. theta energy: -26.885
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -377.853369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.853369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.972341 (E_RNA)
where:
Base-Base interactions energy: -272.751
where: short stacking energy: -109.123
Base-Backbone interact. energy: 0.165
local terms energy: -113.386324
where:
bonds (distance) C4'-P energy: -13.770
bonds (distance) P-C4' energy: -33.291
flat angles C4'-P-C4' energy: -16.299
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -29.773
Dist. restrs. and SS energy: 8.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -373.445232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.445232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.277203 (E_RNA)
where:
Base-Base interactions energy: -254.590
where: short stacking energy: -92.768
Base-Backbone interact. energy: -0.559
local terms energy: -120.128608
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -19.940
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -271.070187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.070187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.425906 (E_RNA)
where:
Base-Base interactions energy: -184.855
where: short stacking energy: -66.595
Base-Backbone interact. energy: -1.129
local terms energy: -93.683385
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -21.907
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -10.955
Dist. restrs. and SS energy: 8.356 (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: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -527.432533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.432533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.645446 (E_RNA)
where:
Base-Base interactions energy: -379.976
where: short stacking energy: -150.579
Base-Backbone interact. energy: -0.179
local terms energy: -149.491053
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -31.931
flat angles C4'-P-C4' energy: -25.299
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -483.099775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.099775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.703507 (E_RNA)
where:
Base-Base interactions energy: -351.546
where: short stacking energy: -140.083
Base-Backbone interact. energy: -1.277
local terms energy: -138.880851
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -33.630
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -444.653721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.653721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.825339 (E_RNA)
where:
Base-Base interactions energy: -314.406
where: short stacking energy: -124.411
Base-Backbone interact. energy: 0.726
local terms energy: -131.145630
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -21.291
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -35.120
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: 2
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -428.974618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.974618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.300768 (E_RNA)
where:
Base-Base interactions energy: -308.064
where: short stacking energy: -130.165
Base-Backbone interact. energy: -0.877
local terms energy: -121.360328
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -23.023
flat angles P-C4'-P energy: -15.310
tors. eta vs tors. theta energy: -31.096
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -432.567599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.567599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.221675 (E_RNA)
where:
Base-Base interactions energy: -316.989
where: short stacking energy: -119.931
Base-Backbone interact. energy: -0.608
local terms energy: -115.624830
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -18.706
flat angles C4'-P-C4' energy: -25.582
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -32.254
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -370.217793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.217793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.909787 (E_RNA)
where:
Base-Base interactions energy: -275.546
where: short stacking energy: -110.046
Base-Backbone interact. energy: -0.820
local terms energy: -99.544004
where:
bonds (distance) C4'-P energy: -19.659
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -20.054
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -26.282
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -359.293003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.293003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.591705 (E_RNA)
where:
Base-Base interactions energy: -267.371
where: short stacking energy: -96.349
Base-Backbone interact. energy: 0.213
local terms energy: -93.434502
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -19.690
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -11.592
tors. eta vs tors. theta energy: -24.182
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: 8, replica: 5
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -260.868727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.868727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.278577 (E_RNA)
where:
Base-Base interactions energy: -188.219
where: short stacking energy: -69.627
Base-Backbone interact. energy: -1.931
local terms energy: -86.170125
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -20.500
flat angles C4'-P-C4' energy: -17.983
flat angles P-C4'-P energy: -7.537
tors. eta vs tors. theta energy: -14.072
Dist. restrs. and SS energy: 15.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -525.495906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.104545 (E_RNA)
where:
Base-Base interactions energy: -377.206
where: short stacking energy: -154.183
Base-Backbone interact. energy: -0.269
local terms energy: -150.629679
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -44.241
Dist. restrs. and SS energy: 2.609 (S_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: 224
Temperature: 0.964286
Total energy: -479.736433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.736433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.514738 (E_RNA)
where:
Base-Base interactions energy: -346.831
where: short stacking energy: -134.693
Base-Backbone interact. energy: -0.821
local terms energy: -141.863131
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -23.540
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -40.829
Dist. restrs. and SS energy: 9.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -454.168884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.168884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.356196 (E_RNA)
where:
Base-Base interactions energy: -323.237
where: short stacking energy: -134.141
Base-Backbone interact. energy: -0.314
local terms energy: -130.805406
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -15.666
tors. eta vs tors. theta energy: -30.952
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -426.254654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.254654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.733167 (E_RNA)
where:
Base-Base interactions energy: -304.242
where: short stacking energy: -122.960
Base-Backbone interact. energy: -0.513
local terms energy: -124.978176
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -25.136
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -31.660
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -426.539337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.539337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.029600 (E_RNA)
where:
Base-Base interactions energy: -304.926
where: short stacking energy: -119.006
Base-Backbone interact. energy: -1.023
local terms energy: -121.081032
where:
bonds (distance) C4'-P energy: -21.064
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -24.147
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -28.936
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -378.728754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.728754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.599383 (E_RNA)
where:
Base-Base interactions energy: -268.294
where: short stacking energy: -111.878
Base-Backbone interact. energy: -0.299
local terms energy: -115.006281
where:
bonds (distance) C4'-P energy: -24.804
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -26.027
Dist. restrs. and SS energy: 4.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -360.603829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.603829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.171964 (E_RNA)
where:
Base-Base interactions energy: -248.107
where: short stacking energy: -90.389
Base-Backbone interact. energy: -0.619
local terms energy: -113.446326
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -18.175
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: 8, replica: 5
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -254.314326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.314326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.271310 (E_RNA)
where:
Base-Base interactions energy: -190.181
where: short stacking energy: -74.509
Base-Backbone interact. energy: 0.259
local terms energy: -82.348790
where:
bonds (distance) C4'-P energy: -13.143
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -24.554
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -6.749
Dist. restrs. and SS energy: 17.957 (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: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -531.289093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.289093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.518009 (E_RNA)
where:
Base-Base interactions energy: -380.982
where: short stacking energy: -158.530
Base-Backbone interact. energy: -0.125
local terms energy: -152.411026
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -33.557
flat angles P-C4'-P energy: -25.782
tors. eta vs tors. theta energy: -43.957
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -466.422465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.234077 (E_RNA)
where:
Base-Base interactions energy: -334.416
where: short stacking energy: -134.245
Base-Backbone interact. energy: -1.105
local terms energy: -139.712260
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -36.809
Dist. restrs. and SS energy: 8.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -445.473367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.473367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.728508 (E_RNA)
where:
Base-Base interactions energy: -307.383
where: short stacking energy: -125.950
Base-Backbone interact. energy: -0.709
local terms energy: -137.637025
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -34.151
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -28.126
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -424.920984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.920984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.173314 (E_RNA)
where:
Base-Base interactions energy: -312.081
where: short stacking energy: -137.548
Base-Backbone interact. energy: -0.491
local terms energy: -114.601030
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -26.100
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -36.103
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: 5, replica: 3
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -403.442685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.442685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.497272 (E_RNA)
where:
Base-Base interactions energy: -280.316
where: short stacking energy: -105.060
Base-Backbone interact. energy: -0.408
local terms energy: -123.773589
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -22.488
flat angles P-C4'-P energy: -16.063
tors. eta vs tors. theta energy: -25.503
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -385.157724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.157724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.871981 (E_RNA)
where:
Base-Base interactions energy: -260.732
where: short stacking energy: -101.511
Base-Backbone interact. energy: 0.092
local terms energy: -129.231955
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -23.200
Dist. restrs. and SS energy: 4.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -347.658315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.658315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.264274 (E_RNA)
where:
Base-Base interactions energy: -241.220
where: short stacking energy: -87.576
Base-Backbone interact. energy: -0.823
local terms energy: -106.221245
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -24.701
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: -15.075
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -287.839692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.839692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.736378 (E_RNA)
where:
Base-Base interactions energy: -217.211
where: short stacking energy: -85.157
Base-Backbone interact. energy: 2.683
local terms energy: -82.810977
where:
bonds (distance) C4'-P energy: -20.066
bonds (distance) P-C4' energy: -16.679
flat angles C4'-P-C4' energy: -24.434
flat angles P-C4'-P energy: -9.149
tors. eta vs tors. theta energy: -12.482
Dist. restrs. and SS energy: 8.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -534.684459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.684459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.151167 (E_RNA)
where:
Base-Base interactions energy: -389.565
where: short stacking energy: -157.370
Base-Backbone interact. energy: -0.136
local terms energy: -146.449952
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -42.521
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -467.734306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.734306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.540000 (E_RNA)
where:
Base-Base interactions energy: -340.204
where: short stacking energy: -130.992
Base-Backbone interact. energy: -0.819
local terms energy: -133.516643
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -24.002
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -33.040
Dist. restrs. and SS energy: 6.806 (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: 4
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -462.542012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.542012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.129285 (E_RNA)
where:
Base-Base interactions energy: -323.650
where: short stacking energy: -137.555
Base-Backbone interact. energy: -0.287
local terms energy: -140.226517
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -35.829
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -425.678145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.678145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.926054 (E_RNA)
where:
Base-Base interactions energy: -297.406
where: short stacking energy: -126.730
Base-Backbone interact. energy: -0.634
local terms energy: -129.886899
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -22.733
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -34.220
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: 5, replica: 3
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -410.023624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.285887 (E_RNA)
where:
Base-Base interactions energy: -292.408
where: short stacking energy: -106.271
Base-Backbone interact. energy: -0.630
local terms energy: -117.248034
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -23.140
flat angles P-C4'-P energy: -10.684
tors. eta vs tors. theta energy: -29.168
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -368.154029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.169607 (E_RNA)
where:
Base-Base interactions energy: -255.854
where: short stacking energy: -107.117
Base-Backbone interact. energy: -1.566
local terms energy: -114.749618
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -21.526
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -30.515
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -320.063345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.063345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.355309 (E_RNA)
where:
Base-Base interactions energy: -229.174
where: short stacking energy: -83.248
Base-Backbone interact. energy: -2.052
local terms energy: -93.057534
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -23.358
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -9.676
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -335.483764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.483764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.480479 (E_RNA)
where:
Base-Base interactions energy: -247.168
where: short stacking energy: -89.167
Base-Backbone interact. energy: -0.761
local terms energy: -92.551390
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -11.247
Dist. restrs. and SS energy: 4.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -528.164435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.164435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.349773 (E_RNA)
where:
Base-Base interactions energy: -379.409
where: short stacking energy: -160.970
Base-Backbone interact. energy: -0.049
local terms energy: -150.891354
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -45.318
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: 2, replica: 4
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -479.209978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.349534 (E_RNA)
where:
Base-Base interactions energy: -330.949
where: short stacking energy: -136.657
Base-Backbone interact. energy: -0.789
local terms energy: -147.610853
where:
bonds (distance) C4'-P energy: -29.752
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -41.530
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -462.113568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.113568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.281757 (E_RNA)
where:
Base-Base interactions energy: -328.192
where: short stacking energy: -128.273
Base-Backbone interact. energy: -0.642
local terms energy: -139.448242
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -14.940
tors. eta vs tors. theta energy: -38.566
Dist. restrs. and SS energy: 6.168 (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: 227
Temperature: 1.092857
Total energy: -430.638700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.638700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.823224 (E_RNA)
where:
Base-Base interactions energy: -300.424
where: short stacking energy: -116.314
Base-Backbone interact. energy: -0.805
local terms energy: -129.594285
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -27.563
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -422.812074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.812074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.186110 (E_RNA)
where:
Base-Base interactions energy: -296.649
where: short stacking energy: -127.550
Base-Backbone interact. energy: -1.364
local terms energy: -126.172788
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -18.773
tors. eta vs tors. theta energy: -34.854
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: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -349.313754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.313754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.013696 (E_RNA)
where:
Base-Base interactions energy: -244.510
where: short stacking energy: -93.636
Base-Backbone interact. energy: 0.474
local terms energy: -113.977529
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -28.922
flat angles P-C4'-P energy: -16.670
tors. eta vs tors. theta energy: -25.140
Dist. restrs. and SS energy: 8.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -337.182404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.182404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.671137 (E_RNA)
where:
Base-Base interactions energy: -248.865
where: short stacking energy: -92.581
Base-Backbone interact. energy: 2.971
local terms energy: -93.945634
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -22.021
flat angles C4'-P-C4' energy: -21.335
flat angles P-C4'-P energy: -16.999
tors. eta vs tors. theta energy: -10.851
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -321.911259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.633306 (E_RNA)
where:
Base-Base interactions energy: -215.030
where: short stacking energy: -79.152
Base-Backbone interact. energy: -1.019
local terms energy: -112.176098
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -20.832
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -18.449
Dist. restrs. and SS energy: 5.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -495.051143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.051143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.274881 (E_RNA)
where:
Base-Base interactions energy: -343.943
where: short stacking energy: -154.423
Base-Backbone interact. energy: -0.249
local terms energy: -151.083572
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -36.728
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -509.672084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.672084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.774364 (E_RNA)
where:
Base-Base interactions energy: -363.863
where: short stacking energy: -158.577
Base-Backbone interact. energy: -0.009
local terms energy: -148.901808
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -18.011
tors. eta vs tors. theta energy: -44.956
Dist. restrs. and SS energy: 3.102 (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: 7
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -452.945291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.945291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.957269 (E_RNA)
where:
Base-Base interactions energy: -325.438
where: short stacking energy: -139.280
Base-Backbone interact. energy: -0.352
local terms energy: -137.167282
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -33.389
Dist. restrs. and SS energy: 10.012 (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: 3
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -425.658831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.658831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.253724 (E_RNA)
where:
Base-Base interactions energy: -311.653
where: short stacking energy: -117.862
Base-Backbone interact. energy: -0.878
local terms energy: -114.722599
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -9.829
tors. eta vs tors. theta energy: -25.183
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: 5, replica: 2
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -417.251581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.251581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.401882 (E_RNA)
where:
Base-Base interactions energy: -295.196
where: short stacking energy: -120.751
Base-Backbone interact. energy: -1.914
local terms energy: -126.291257
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -30.645
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -352.948007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.948007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.818199 (E_RNA)
where:
Base-Base interactions energy: -247.115
where: short stacking energy: -98.823
Base-Backbone interact. energy: -0.537
local terms energy: -109.739837
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -22.368
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -22.154
Dist. restrs. and SS energy: 3.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -325.824663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.824663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.339753 (E_RNA)
where:
Base-Base interactions energy: -236.111
where: short stacking energy: -75.369
Base-Backbone interact. energy: 1.614
local terms energy: -94.842362
where:
bonds (distance) C4'-P energy: -17.885
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -23.959
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: -15.368
Dist. restrs. and SS energy: 3.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -305.429844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.429844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.866589 (E_RNA)
where:
Base-Base interactions energy: -220.007
where: short stacking energy: -79.017
Base-Backbone interact. energy: -1.022
local terms energy: -91.548224
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -17.574
tors. eta vs tors. theta energy: -11.031
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -485.976292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.976292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.239615 (E_RNA)
where:
Base-Base interactions energy: -344.830
where: short stacking energy: -146.316
Base-Backbone interact. energy: 0.306
local terms energy: -142.931583
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -33.914
flat angles P-C4'-P energy: -14.950
tors. eta vs tors. theta energy: -39.463
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -509.339326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.339326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.013198 (E_RNA)
where:
Base-Base interactions energy: -363.783
where: short stacking energy: -154.432
Base-Backbone interact. energy: -0.290
local terms energy: -147.940109
where:
bonds (distance) C4'-P energy: -26.766
bonds (distance) P-C4' energy: -23.463
flat angles C4'-P-C4' energy: -29.018
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -45.971
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: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -447.802823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.802823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.248323 (E_RNA)
where:
Base-Base interactions energy: -327.589
where: short stacking energy: -129.067
Base-Backbone interact. energy: -0.892
local terms energy: -130.766690
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -28.772
Dist. restrs. and SS energy: 11.446 (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: 2
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -396.861197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.861197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.045030 (E_RNA)
where:
Base-Base interactions energy: -287.129
where: short stacking energy: -125.306
Base-Backbone interact. energy: -0.848
local terms energy: -113.068294
where:
bonds (distance) C4'-P energy: -15.400
bonds (distance) P-C4' energy: -20.951
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -33.005
Dist. restrs. and SS energy: 4.184 (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: 3
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -409.141034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.141034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.491855 (E_RNA)
where:
Base-Base interactions energy: -301.158
where: short stacking energy: -111.681
Base-Backbone interact. energy: -0.746
local terms energy: -107.587679
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -15.571
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: -21.316
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -351.216330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.216330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.084005 (E_RNA)
where:
Base-Base interactions energy: -248.637
where: short stacking energy: -96.269
Base-Backbone interact. energy: 1.218
local terms energy: -112.664978
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -22.524
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -18.277
Dist. restrs. and SS energy: 8.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -300.687900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.908062 (E_RNA)
where:
Base-Base interactions energy: -219.583
where: short stacking energy: -91.851
Base-Backbone interact. energy: -0.271
local terms energy: -85.054661
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -15.155
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -314.488497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.488497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.989981 (E_RNA)
where:
Base-Base interactions energy: -225.356
where: short stacking energy: -83.201
Base-Backbone interact. energy: 0.097
local terms energy: -91.880875
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -14.458
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -532.603790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.603790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.369148 (E_RNA)
where:
Base-Base interactions energy: -377.519
where: short stacking energy: -160.423
Base-Backbone interact. energy: -0.007
local terms energy: -156.842889
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -46.549
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: 2, replica: 4
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -478.367100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.367100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.487791 (E_RNA)
where:
Base-Base interactions energy: -334.084
where: short stacking energy: -145.999
Base-Backbone interact. energy: 1.698
local terms energy: -146.912631
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -39.083
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -467.553954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.553954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.863761 (E_RNA)
where:
Base-Base interactions energy: -338.443
where: short stacking energy: -130.010
Base-Backbone interact. energy: -1.699
local terms energy: -135.720866
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -15.585
tors. eta vs tors. theta energy: -33.603
Dist. restrs. and SS energy: 8.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -411.044524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.872179 (E_RNA)
where:
Base-Base interactions energy: -290.346
where: short stacking energy: -124.736
Base-Backbone interact. energy: -0.926
local terms energy: -128.600832
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -22.888
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -32.978
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: 5, replica: 3
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -405.623273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.623273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.889151 (E_RNA)
where:
Base-Base interactions energy: -303.153
where: short stacking energy: -110.463
Base-Backbone interact. energy: -0.373
local terms energy: -102.362717
where:
bonds (distance) C4'-P energy: -13.851
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -17.743
tors. eta vs tors. theta energy: -26.937
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: 6
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -322.164414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.164414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.679935 (E_RNA)
where:
Base-Base interactions energy: -238.097
where: short stacking energy: -106.920
Base-Backbone interact. energy: -0.641
local terms energy: -98.039883
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -6.768
tors. eta vs tors. theta energy: -15.314
Dist. restrs. and SS energy: 12.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -352.201972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.201972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.971398 (E_RNA)
where:
Base-Base interactions energy: -260.083
where: short stacking energy: -94.768
Base-Backbone interact. energy: -1.097
local terms energy: -94.389169
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -14.678
flat angles C4'-P-C4' energy: -24.481
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -18.123
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -317.086302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.086302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.181066 (E_RNA)
where:
Base-Base interactions energy: -231.413
where: short stacking energy: -92.649
Base-Backbone interact. energy: -1.041
local terms energy: -96.727465
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -17.894
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -13.800
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: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -533.158600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.158600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.809331 (E_RNA)
where:
Base-Base interactions energy: -376.700
where: short stacking energy: -159.373
Base-Backbone interact. energy: -0.011
local terms energy: -158.098078
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -47.184
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: 2, replica: 4
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -484.434994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.434994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.520183 (E_RNA)
where:
Base-Base interactions energy: -340.817
where: short stacking energy: -143.938
Base-Backbone interact. energy: -0.437
local terms energy: -143.266320
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -21.273
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -39.966
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -462.505839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.505839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.540093 (E_RNA)
where:
Base-Base interactions energy: -334.541
where: short stacking energy: -134.122
Base-Backbone interact. energy: -0.184
local terms energy: -136.814743
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -23.924
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -40.277
Dist. restrs. and SS energy: 9.034 (S_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: 231
Temperature: 1.092857
Total energy: -413.644870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.644870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.609081 (E_RNA)
where:
Base-Base interactions energy: -292.524
where: short stacking energy: -108.708
Base-Backbone interact. energy: -0.282
local terms energy: -121.803231
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -25.317
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -26.971
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: 2
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -400.358503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.358503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.609543 (E_RNA)
where:
Base-Base interactions energy: -291.251
where: short stacking energy: -120.381
Base-Backbone interact. energy: -1.038
local terms energy: -116.321325
where:
bonds (distance) C4'-P energy: -21.683
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -23.601
flat angles P-C4'-P energy: -16.094
tors. eta vs tors. theta energy: -29.087
Dist. restrs. and SS energy: 8.251 (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: 5
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -345.432781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.432781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.132393 (E_RNA)
where:
Base-Base interactions energy: -236.841
where: short stacking energy: -92.300
Base-Backbone interact. energy: -0.949
local terms energy: -112.607150
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -9.404
tors. eta vs tors. theta energy: -19.921
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -300.902773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.902773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.103028 (E_RNA)
where:
Base-Base interactions energy: -202.515
where: short stacking energy: -71.293
Base-Backbone interact. energy: -1.782
local terms energy: -105.806051
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -12.609
Dist. restrs. and SS energy: 9.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -339.148558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.148558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.558631 (E_RNA)
where:
Base-Base interactions energy: -243.212
where: short stacking energy: -99.082
Base-Backbone interact. energy: 1.685
local terms energy: -108.987978
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -18.521
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -27.624
Dist. restrs. and SS energy: 10.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -528.355262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.897367 (E_RNA)
where:
Base-Base interactions energy: -376.319
where: short stacking energy: -159.622
Base-Backbone interact. energy: -0.004
local terms energy: -153.574798
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -22.275
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -19.780
tors. eta vs tors. theta energy: -45.783
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -485.347360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.347360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.092207 (E_RNA)
where:
Base-Base interactions energy: -353.716
where: short stacking energy: -152.875
Base-Backbone interact. energy: -0.294
local terms energy: -132.081890
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -25.026
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -41.920
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -426.797304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.797304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.274404 (E_RNA)
where:
Base-Base interactions energy: -300.030
where: short stacking energy: -108.632
Base-Backbone interact. energy: -0.336
local terms energy: -126.908488
where:
bonds (distance) C4'-P energy: -32.324
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -24.694
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -23.575
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -459.100949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.100949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.340612 (E_RNA)
where:
Base-Base interactions energy: -332.053
where: short stacking energy: -130.673
Base-Backbone interact. energy: -0.752
local terms energy: -135.535511
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -34.829
Dist. restrs. and SS energy: 9.240 (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: 2
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -407.195196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.195196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.975122 (E_RNA)
where:
Base-Base interactions energy: -298.268
where: short stacking energy: -110.524
Base-Backbone interact. energy: -1.172
local terms energy: -112.534680
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -26.265
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -337.019688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.019688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.055152 (E_RNA)
where:
Base-Base interactions energy: -225.790
where: short stacking energy: -83.203
Base-Backbone interact. energy: -0.964
local terms energy: -113.301131
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -19.321
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: 8
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -314.970400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.970400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.488766 (E_RNA)
where:
Base-Base interactions energy: -224.530
where: short stacking energy: -80.103
Base-Backbone interact. energy: -1.102
local terms energy: -99.856916
where:
bonds (distance) C4'-P energy: -18.249
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -10.736
tors. eta vs tors. theta energy: -13.378
Dist. restrs. and SS energy: 10.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -294.890410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.890410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.677989 (E_RNA)
where:
Base-Base interactions energy: -207.329
where: short stacking energy: -77.263
Base-Backbone interact. energy: -0.779
local terms energy: -98.569890
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -22.931
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -6.889
Dist. restrs. and SS energy: 11.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -528.366573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.366573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.106385 (E_RNA)
where:
Base-Base interactions energy: -371.103
where: short stacking energy: -151.984
Base-Backbone interact. energy: -0.578
local terms energy: -158.425676
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -46.136
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: 2, replica: 4
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -488.902541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.902541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.145799 (E_RNA)
where:
Base-Base interactions energy: -345.576
where: short stacking energy: -145.435
Base-Backbone interact. energy: -0.146
local terms energy: -143.423812
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -35.011
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -426.939313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.939313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.656375 (E_RNA)
where:
Base-Base interactions energy: -296.162
where: short stacking energy: -114.379
Base-Backbone interact. energy: 0.598
local terms energy: -132.092273
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -25.276
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -30.288
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: 4, replica: 7
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -478.689919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.961666 (E_RNA)
where:
Base-Base interactions energy: -347.519
where: short stacking energy: -132.634
Base-Backbone interact. energy: -1.395
local terms energy: -137.047115
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -25.604
flat angles P-C4'-P energy: -27.387
tors. eta vs tors. theta energy: -33.246
Dist. restrs. and SS energy: 7.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -401.349336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.349336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.204066 (E_RNA)
where:
Base-Base interactions energy: -297.610
where: short stacking energy: -119.346
Base-Backbone interact. energy: -0.595
local terms energy: -108.998846
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -21.417
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -8.980
tors. eta vs tors. theta energy: -27.953
Dist. restrs. and SS energy: 5.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -354.947878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.195357 (E_RNA)
where:
Base-Base interactions energy: -249.528
where: short stacking energy: -81.214
Base-Backbone interact. energy: -2.297
local terms energy: -110.613423
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -17.948
tors. eta vs tors. theta energy: -22.045
Dist. restrs. and SS energy: 6.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -336.049553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.049553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.677907 (E_RNA)
where:
Base-Base interactions energy: -240.841
where: short stacking energy: -90.776
Base-Backbone interact. energy: -1.112
local terms energy: -103.851746
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -15.237
tors. eta vs tors. theta energy: -20.286
Dist. restrs. and SS energy: 9.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -289.983995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.983995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.713682 (E_RNA)
where:
Base-Base interactions energy: -206.115
where: short stacking energy: -78.168
Base-Backbone interact. energy: -0.741
local terms energy: -92.857853
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -26.191
flat angles C4'-P-C4' energy: -17.754
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -10.059
Dist. restrs. and SS energy: 9.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -528.558708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.558708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.868705 (E_RNA)
where:
Base-Base interactions energy: -379.880
where: short stacking energy: -157.962
Base-Backbone interact. energy: -0.122
local terms energy: -150.866278
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -43.042
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -474.561565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.561565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.710972 (E_RNA)
where:
Base-Base interactions energy: -332.978
where: short stacking energy: -136.119
Base-Backbone interact. energy: -0.243
local terms energy: -141.489675
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -470.500701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.500701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.763192 (E_RNA)
where:
Base-Base interactions energy: -342.615
where: short stacking energy: -132.051
Base-Backbone interact. energy: -1.374
local terms energy: -134.773723
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -29.068
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -34.556
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: 4, replica: 3
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -419.124914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.124914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.522222 (E_RNA)
where:
Base-Base interactions energy: -288.964
where: short stacking energy: -114.830
Base-Backbone interact. energy: 0.069
local terms energy: -131.627821
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -23.055
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -29.952
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -393.128962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.128962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.650560 (E_RNA)
where:
Base-Base interactions energy: -262.111
where: short stacking energy: -105.711
Base-Backbone interact. energy: -1.208
local terms energy: -134.331049
where:
bonds (distance) C4'-P energy: -30.020
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -27.686
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: 6, replica: 8
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -336.971876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.971876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.192102 (E_RNA)
where:
Base-Base interactions energy: -254.172
where: short stacking energy: -91.393
Base-Backbone interact. energy: 4.912
local terms energy: -97.631657
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -17.577
flat angles C4'-P-C4' energy: -21.012
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -18.172
Dist. restrs. and SS energy: 8.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -333.687713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.687713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.470045 (E_RNA)
where:
Base-Base interactions energy: -239.651
where: short stacking energy: -86.178
Base-Backbone interact. energy: 3.710
local terms energy: -100.518940
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -24.854
flat angles C4'-P-C4' energy: -19.345
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -17.602
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -297.316882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.316882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.241660 (E_RNA)
where:
Base-Base interactions energy: -200.584
where: short stacking energy: -77.545
Base-Backbone interact. energy: -0.546
local terms energy: -112.111372
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -18.728
Dist. restrs. and SS energy: 15.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -520.525916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.525916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.703435 (E_RNA)
where:
Base-Base interactions energy: -368.541
where: short stacking energy: -157.611
Base-Backbone interact. energy: -0.292
local terms energy: -153.870500
where:
bonds (distance) C4'-P energy: -31.665
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -40.293
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: 2, replica: 4
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -467.451962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.451962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.568209 (E_RNA)
where:
Base-Base interactions energy: -336.874
where: short stacking energy: -137.830
Base-Backbone interact. energy: -0.281
local terms energy: -130.976520
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -34.251
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -482.478832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.478832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.508085 (E_RNA)
where:
Base-Base interactions energy: -354.795
where: short stacking energy: -135.517
Base-Backbone interact. energy: -1.417
local terms energy: -136.296084
where:
bonds (distance) C4'-P energy: -19.433
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -25.024
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -37.394
Dist. restrs. and SS energy: 10.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -414.126485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.126485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.092230 (E_RNA)
where:
Base-Base interactions energy: -290.889
where: short stacking energy: -116.599
Base-Backbone interact. energy: -0.577
local terms energy: -123.626302
where:
bonds (distance) C4'-P energy: -16.630
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -26.576
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: 235
Temperature: 1.157143
Total energy: -397.284264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.284264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.050071 (E_RNA)
where:
Base-Base interactions energy: -275.017
where: short stacking energy: -116.069
Base-Backbone interact. energy: -0.530
local terms energy: -124.689506
where:
bonds (distance) C4'-P energy: -21.398
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -28.050
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -339.620945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.620945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.058659 (E_RNA)
where:
Base-Base interactions energy: -235.127
where: short stacking energy: -87.853
Base-Backbone interact. energy: -1.292
local terms energy: -106.639607
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -19.215
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -17.669
Dist. restrs. and SS energy: 3.438 (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: 5
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -322.064457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.064457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.568800 (E_RNA)
where:
Base-Base interactions energy: -220.713
where: short stacking energy: -80.917
Base-Backbone interact. energy: -1.487
local terms energy: -103.368710
where:
bonds (distance) C4'-P energy: -29.835
bonds (distance) P-C4' energy: -20.677
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -17.896
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -264.797851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.797851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.159511 (E_RNA)
where:
Base-Base interactions energy: -174.118
where: short stacking energy: -71.482
Base-Backbone interact. energy: 0.320
local terms energy: -99.361437
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -34.004
flat angles C4'-P-C4' energy: -20.062
flat angles P-C4'-P energy: -7.873
tors. eta vs tors. theta energy: -13.151
Dist. restrs. and SS energy: 8.362 (S_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: 236
Temperature: 0.900000
Total energy: -534.330874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.330874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.730222 (E_RNA)
where:
Base-Base interactions energy: -381.196
where: short stacking energy: -160.602
Base-Backbone interact. energy: -0.002
local terms energy: -154.531998
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -44.967
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: 2, replica: 4
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -479.608243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.608243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.908604 (E_RNA)
where:
Base-Base interactions energy: -345.509
where: short stacking energy: -142.607
Base-Backbone interact. energy: -0.229
local terms energy: -134.773109
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -29.744
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -471.359088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.359088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.355082 (E_RNA)
where:
Base-Base interactions energy: -348.082
where: short stacking energy: -136.483
Base-Backbone interact. energy: -0.927
local terms energy: -131.345718
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -21.775
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -38.284
Dist. restrs. and SS energy: 8.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -405.584692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.445215 (E_RNA)
where:
Base-Base interactions energy: -280.348
where: short stacking energy: -107.937
Base-Backbone interact. energy: -1.952
local terms energy: -125.145391
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -24.057
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -387.974180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.974180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.031115 (E_RNA)
where:
Base-Base interactions energy: -272.357
where: short stacking energy: -112.530
Base-Backbone interact. energy: -0.133
local terms energy: -119.540808
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -29.140
Dist. restrs. and SS energy: 4.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -355.060935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.060935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.689010 (E_RNA)
where:
Base-Base interactions energy: -232.612
where: short stacking energy: -89.626
Base-Backbone interact. energy: -0.964
local terms energy: -126.112305
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -24.329
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -22.338
Dist. restrs. and SS energy: 4.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -266.394432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.394432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.086649 (E_RNA)
where:
Base-Base interactions energy: -183.058
where: short stacking energy: -78.182
Base-Backbone interact. energy: -0.173
local terms energy: -93.855536
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -17.781
flat angles P-C4'-P energy: -16.744
tors. eta vs tors. theta energy: -9.270
Dist. restrs. and SS energy: 10.692 (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: 236
Temperature: 1.350000
Total energy: -321.797163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.797163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.237165 (E_RNA)
where:
Base-Base interactions energy: -230.151
where: short stacking energy: -82.337
Base-Backbone interact. energy: -0.284
local terms energy: -104.468828
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -18.220
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -11.778
Dist. restrs. and SS energy: 12.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -533.970924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.970924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.165445 (E_RNA)
where:
Base-Base interactions energy: -378.605
where: short stacking energy: -160.366
Base-Backbone interact. energy: -0.871
local terms energy: -156.689692
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -46.850
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: 2, replica: 7
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -482.061483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.061483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.556285 (E_RNA)
where:
Base-Base interactions energy: -356.593
where: short stacking energy: -144.915
Base-Backbone interact. energy: -0.672
local terms energy: -135.291362
where:
bonds (distance) C4'-P energy: -20.488
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -37.239
Dist. restrs. and SS energy: 10.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -447.912960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.912960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.145796 (E_RNA)
where:
Base-Base interactions energy: -323.070
where: short stacking energy: -130.914
Base-Backbone interact. energy: 1.055
local terms energy: -126.130565
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -29.860
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -407.417479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.417479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.159070 (E_RNA)
where:
Base-Base interactions energy: -291.585
where: short stacking energy: -115.364
Base-Backbone interact. energy: 2.459
local terms energy: -122.033258
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -28.272
flat angles C4'-P-C4' energy: -22.366
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -26.392
Dist. restrs. and SS energy: 3.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -394.681479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.681479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.520270 (E_RNA)
where:
Base-Base interactions energy: -283.383
where: short stacking energy: -114.669
Base-Backbone interact. energy: -0.476
local terms energy: -116.661604
where:
bonds (distance) C4'-P energy: -20.239
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -13.467
tors. eta vs tors. theta energy: -26.016
Dist. restrs. and SS energy: 5.839 (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: 8
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -340.618289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.618289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.956877 (E_RNA)
where:
Base-Base interactions energy: -237.645
where: short stacking energy: -91.116
Base-Backbone interact. energy: -1.227
local terms energy: -105.085041
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -18.249
Dist. restrs. and SS energy: 3.339 (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: 6
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -278.395085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.099130 (E_RNA)
where:
Base-Base interactions energy: -192.005
where: short stacking energy: -79.472
Base-Backbone interact. energy: -0.490
local terms energy: -97.604018
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -19.727
Dist. restrs. and SS energy: 11.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -312.850363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.850363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.574239 (E_RNA)
where:
Base-Base interactions energy: -218.422
where: short stacking energy: -74.147
Base-Backbone interact. energy: 2.316
local terms energy: -108.055774
where:
bonds (distance) C4'-P energy: -18.898
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -27.834
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -10.512
Dist. restrs. and SS energy: 9.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -522.995671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.995671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.119606 (E_RNA)
where:
Base-Base interactions energy: -369.421
where: short stacking energy: -155.441
Base-Backbone interact. energy: -0.283
local terms energy: -156.415186
where:
bonds (distance) C4'-P energy: -30.176
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -43.555
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: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -484.681298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.681298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.907926 (E_RNA)
where:
Base-Base interactions energy: -362.581
where: short stacking energy: -138.524
Base-Backbone interact. energy: 1.234
local terms energy: -133.561057
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -33.528
Dist. restrs. and SS energy: 10.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -471.174938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.174938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.233214 (E_RNA)
where:
Base-Base interactions energy: -337.711
where: short stacking energy: -132.212
Base-Backbone interact. energy: -0.834
local terms energy: -133.089178
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -22.991
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -22.461
tors. eta vs tors. theta energy: -30.963
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -423.938680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.900955 (E_RNA)
where:
Base-Base interactions energy: -300.784
where: short stacking energy: -119.054
Base-Backbone interact. energy: -0.550
local terms energy: -123.567155
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -26.957
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -386.719114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.719114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.113828 (E_RNA)
where:
Base-Base interactions energy: -270.072
where: short stacking energy: -118.302
Base-Backbone interact. energy: -0.651
local terms energy: -121.391011
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -22.164
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -26.846
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -332.991235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.991235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.950163 (E_RNA)
where:
Base-Base interactions energy: -244.246
where: short stacking energy: -95.381
Base-Backbone interact. energy: -0.484
local terms energy: -93.220070
where:
bonds (distance) C4'-P energy: -19.961
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -19.232
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -17.601
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -294.021572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.021572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.135031 (E_RNA)
where:
Base-Base interactions energy: -217.233
where: short stacking energy: -78.255
Base-Backbone interact. energy: 0.627
local terms energy: -92.322948
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -17.880
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -13.318
Dist. restrs. and SS energy: 13.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -264.295510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.295510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.982005 (E_RNA)
where:
Base-Base interactions energy: -186.859
where: short stacking energy: -67.658
Base-Backbone interact. energy: 0.705
local terms energy: -86.827510
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -21.717
flat angles C4'-P-C4' energy: -16.266
flat angles P-C4'-P energy: -14.720
tors. eta vs tors. theta energy: -15.500
Dist. restrs. and SS energy: 8.686 (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: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -525.474286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.474286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.140682 (E_RNA)
where:
Base-Base interactions energy: -368.987
where: short stacking energy: -162.746
Base-Backbone interact. energy: -0.000
local terms energy: -159.152779
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -44.486
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -465.016004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.016004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.168741 (E_RNA)
where:
Base-Base interactions energy: -321.081
where: short stacking energy: -132.322
Base-Backbone interact. energy: 0.168
local terms energy: -144.604324
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -34.845
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -460.527055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.527055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.645098 (E_RNA)
where:
Base-Base interactions energy: -342.144
where: short stacking energy: -133.820
Base-Backbone interact. energy: 1.030
local terms energy: -128.531588
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -25.563
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -33.019
Dist. restrs. and SS energy: 9.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -415.976441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.976441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.802309 (E_RNA)
where:
Base-Base interactions energy: -287.642
where: short stacking energy: -126.434
Base-Backbone interact. energy: -0.711
local terms energy: -135.449857
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -24.400
flat angles C4'-P-C4' energy: -31.326
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -26.430
Dist. restrs. and SS energy: 7.826 (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: 3
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -387.069515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.069515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.361215 (E_RNA)
where:
Base-Base interactions energy: -264.460
where: short stacking energy: -97.262
Base-Backbone interact. energy: -0.766
local terms energy: -123.135696
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -24.223
flat angles C4'-P-C4' energy: -23.659
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -29.594
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -330.526157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.526157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.743607 (E_RNA)
where:
Base-Base interactions energy: -236.448
where: short stacking energy: -90.792
Base-Backbone interact. energy: -1.139
local terms energy: -101.156413
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -21.481
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -13.641
Dist. restrs. and SS energy: 8.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -305.730488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.730488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.221398 (E_RNA)
where:
Base-Base interactions energy: -221.730
where: short stacking energy: -75.304
Base-Backbone interact. energy: -1.712
local terms energy: -86.778828
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -23.346
flat angles P-C4'-P energy: -4.434
tors. eta vs tors. theta energy: -5.993
Dist. restrs. and SS energy: 4.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -271.319379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.319379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.015077 (E_RNA)
where:
Base-Base interactions energy: -200.725
where: short stacking energy: -68.449
Base-Backbone interact. energy: -1.779
local terms energy: -80.511201
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -18.353
flat angles P-C4'-P energy: -9.216
tors. eta vs tors. theta energy: -6.684
Dist. restrs. and SS energy: 11.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -513.794678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.794678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.389646 (E_RNA)
where:
Base-Base interactions energy: -379.911
where: short stacking energy: -159.619
Base-Backbone interact. energy: -0.204
local terms energy: -135.274075
where:
bonds (distance) C4'-P energy: -18.857
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -34.110
flat angles P-C4'-P energy: -16.296
tors. eta vs tors. theta energy: -39.123
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: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -469.949445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.949445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.643068 (E_RNA)
where:
Base-Base interactions energy: -328.863
where: short stacking energy: -143.466
Base-Backbone interact. energy: -0.436
local terms energy: -141.343813
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -34.044
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: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -464.201276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.201276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.325127 (E_RNA)
where:
Base-Base interactions energy: -335.892
where: short stacking energy: -129.787
Base-Backbone interact. energy: -1.549
local terms energy: -136.883637
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -33.272
Dist. restrs. and SS energy: 10.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -406.423239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.423239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.611409 (E_RNA)
where:
Base-Base interactions energy: -292.254
where: short stacking energy: -112.988
Base-Backbone interact. energy: -0.413
local terms energy: -116.944251
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -22.808
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -27.252
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -377.211537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.211537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.681633 (E_RNA)
where:
Base-Base interactions energy: -267.967
where: short stacking energy: -100.556
Base-Backbone interact. energy: -1.227
local terms energy: -111.035042
where:
bonds (distance) C4'-P energy: -21.709
bonds (distance) P-C4' energy: -23.844
flat angles C4'-P-C4' energy: -25.510
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -20.922
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -392.669219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.669219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.472249 (E_RNA)
where:
Base-Base interactions energy: -274.495
where: short stacking energy: -117.031
Base-Backbone interact. energy: -0.962
local terms energy: -119.015299
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -23.859
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -24.269
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -328.975768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.975768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.464271 (E_RNA)
where:
Base-Base interactions energy: -229.992
where: short stacking energy: -98.671
Base-Backbone interact. energy: -0.993
local terms energy: -108.691294
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -12.194
Dist. restrs. and SS energy: 8.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -263.388001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.388001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.140939 (E_RNA)
where:
Base-Base interactions energy: -175.665
where: short stacking energy: -66.364
Base-Backbone interact. energy: 0.477
local terms energy: -101.952988
where:
bonds (distance) C4'-P energy: -22.948
bonds (distance) P-C4' energy: -33.033
flat angles C4'-P-C4' energy: -23.259
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -9.141
Dist. restrs. and SS energy: 13.753 (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: 1
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -524.086524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.086524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.527778 (E_RNA)
where:
Base-Base interactions energy: -382.839
where: short stacking energy: -161.248
Base-Backbone interact. energy: -0.117
local terms energy: -143.571229
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -43.628
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: 7
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -468.809414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.809414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.753924 (E_RNA)
where:
Base-Base interactions energy: -335.159
where: short stacking energy: -131.467
Base-Backbone interact. energy: -1.159
local terms energy: -141.663010
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -35.333
Dist. restrs. and SS energy: 8.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -455.106055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.106055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.883538 (E_RNA)
where:
Base-Base interactions energy: -339.781
where: short stacking energy: -141.834
Base-Backbone interact. energy: 0.406
local terms energy: -119.452876
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -35.133
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -429.807394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.807394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.403091 (E_RNA)
where:
Base-Base interactions energy: -306.848
where: short stacking energy: -133.627
Base-Backbone interact. energy: -0.367
local terms energy: -127.457090
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -21.057
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -29.998
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -363.580773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.820674 (E_RNA)
where:
Base-Base interactions energy: -262.256
where: short stacking energy: -98.740
Base-Backbone interact. energy: -0.593
local terms energy: -107.971929
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -19.488
Dist. restrs. and SS energy: 7.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -394.232028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.232028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.080966 (E_RNA)
where:
Base-Base interactions energy: -280.338
where: short stacking energy: -104.650
Base-Backbone interact. energy: -1.087
local terms energy: -113.656206
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -21.466
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -23.394
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -311.805359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.805359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.771273 (E_RNA)
where:
Base-Base interactions energy: -218.019
where: short stacking energy: -85.482
Base-Backbone interact. energy: -0.116
local terms energy: -102.500512
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -21.806
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -10.494
Dist. restrs. and SS energy: 7.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -260.288570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.288570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.452641 (E_RNA)
where:
Base-Base interactions energy: -179.592
where: short stacking energy: -72.417
Base-Backbone interact. energy: 1.467
local terms energy: -96.327094
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -25.050
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -10.230
tors. eta vs tors. theta energy: -9.648
Dist. restrs. and SS energy: 14.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -519.266893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.266893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.603691 (E_RNA)
where:
Base-Base interactions energy: -370.988
where: short stacking energy: -152.029
Base-Backbone interact. energy: -0.336
local terms energy: -149.279177
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -43.820
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: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -483.486534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.486534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.114570 (E_RNA)
where:
Base-Base interactions energy: -349.344
where: short stacking energy: -144.100
Base-Backbone interact. energy: 0.220
local terms energy: -144.990643
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -35.465
Dist. restrs. and SS energy: 10.628 (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: 4
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -455.730795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.730795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.191806 (E_RNA)
where:
Base-Base interactions energy: -329.409
where: short stacking energy: -141.770
Base-Backbone interact. energy: -0.078
local terms energy: -130.668981
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -23.923
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -32.484
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -431.404930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.404930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.759702 (E_RNA)
where:
Base-Base interactions energy: -300.251
where: short stacking energy: -122.563
Base-Backbone interact. energy: -0.386
local terms energy: -133.159322
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -30.323
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -378.164466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.164466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.736517 (E_RNA)
where:
Base-Base interactions energy: -264.820
where: short stacking energy: -101.106
Base-Backbone interact. energy: -0.300
local terms energy: -114.616035
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -22.510
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -24.044
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: 6, replica: 8
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -351.359457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.359457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.047559 (E_RNA)
where:
Base-Base interactions energy: -252.048
where: short stacking energy: -93.392
Base-Backbone interact. energy: -1.025
local terms energy: -104.974347
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -31.044
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -16.939
Dist. restrs. and SS energy: 6.688 (S_DIST_RNA)
chem. 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: -328.137851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.137851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.508241 (E_RNA)
where:
Base-Base interactions energy: -236.003
where: short stacking energy: -89.533
Base-Backbone interact. energy: -0.553
local terms energy: -97.986018
where:
bonds (distance) C4'-P energy: -12.888
bonds (distance) P-C4' energy: -24.593
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -20.275
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -253.035632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.035632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.918566 (E_RNA)
where:
Base-Base interactions energy: -183.971
where: short stacking energy: -69.441
Base-Backbone interact. energy: -0.583
local terms energy: -79.364784
where:
bonds (distance) C4'-P energy: -17.471
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -18.991
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -9.953
Dist. restrs. and SS energy: 10.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -515.637468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.637468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.491913 (E_RNA)
where:
Base-Base interactions energy: -366.542
where: short stacking energy: -154.001
Base-Backbone interact. energy: -0.532
local terms energy: -150.417823
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -24.769
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -48.548
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: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -469.310925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.310925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.649258 (E_RNA)
where:
Base-Base interactions energy: -339.229
where: short stacking energy: -148.016
Base-Backbone interact. energy: 0.923
local terms energy: -134.273594
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -26.431
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -39.203
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -455.387145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.465686 (E_RNA)
where:
Base-Base interactions energy: -332.880
where: short stacking energy: -132.559
Base-Backbone interact. energy: -0.492
local terms energy: -130.093357
where:
bonds (distance) C4'-P energy: -21.581
bonds (distance) P-C4' energy: -21.948
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -33.985
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: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -420.917083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.917083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.802100 (E_RNA)
where:
Base-Base interactions energy: -297.986
where: short stacking energy: -124.349
Base-Backbone interact. energy: -0.582
local terms energy: -126.302795
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -17.405
tors. eta vs tors. theta energy: -28.899
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -387.283559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.283559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.900799 (E_RNA)
where:
Base-Base interactions energy: -277.567
where: short stacking energy: -111.862
Base-Backbone interact. energy: -2.180
local terms energy: -110.154054
where:
bonds (distance) C4'-P energy: -22.373
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -18.926
flat angles P-C4'-P energy: -14.957
tors. eta vs tors. theta energy: -30.017
Dist. restrs. and SS energy: 2.617 (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: 8
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -343.199495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.199495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.789139 (E_RNA)
where:
Base-Base interactions energy: -248.661
where: short stacking energy: -92.045
Base-Backbone interact. energy: 0.172
local terms energy: -96.300575
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -12.885
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: 7, replica: 5
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -314.497919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.497919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.116398 (E_RNA)
where:
Base-Base interactions energy: -217.742
where: short stacking energy: -84.123
Base-Backbone interact. energy: -0.269
local terms energy: -103.105141
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -25.149
flat angles C4'-P-C4' energy: -19.879
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -18.287
Dist. restrs. and SS energy: 6.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -272.307561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.307561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.632426 (E_RNA)
where:
Base-Base interactions energy: -189.627
where: short stacking energy: -73.603
Base-Backbone interact. energy: 1.157
local terms energy: -92.162237
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -16.528
tors. eta vs tors. theta energy: -7.211
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: 1, replica: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -534.534798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.534798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.503199 (E_RNA)
where:
Base-Base interactions energy: -380.828
where: short stacking energy: -163.064
Base-Backbone interact. energy: -0.020
local terms energy: -154.655235
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -490.661356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.661356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.362831 (E_RNA)
where:
Base-Base interactions energy: -355.070
where: short stacking energy: -153.629
Base-Backbone interact. energy: 0.326
local terms energy: -138.229050
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -36.911
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -466.980774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.980774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.459424 (E_RNA)
where:
Base-Base interactions energy: -331.685
where: short stacking energy: -131.365
Base-Backbone interact. energy: -0.553
local terms energy: -140.221177
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -35.317
Dist. restrs. and SS energy: 5.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -417.962773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.962773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.141092 (E_RNA)
where:
Base-Base interactions energy: -295.661
where: short stacking energy: -121.447
Base-Backbone interact. energy: -0.526
local terms energy: -124.238177
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -22.617
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -28.852
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -402.799340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.799340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.338400 (E_RNA)
where:
Base-Base interactions energy: -288.130
where: short stacking energy: -110.320
Base-Backbone interact. energy: -0.961
local terms energy: -115.247062
where:
bonds (distance) C4'-P energy: -31.008
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -12.740
tors. eta vs tors. theta energy: -28.985
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -347.824187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.824187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.717110 (E_RNA)
where:
Base-Base interactions energy: -243.941
where: short stacking energy: -96.749
Base-Backbone interact. energy: -0.517
local terms energy: -111.258877
where:
bonds (distance) C4'-P energy: -20.691
bonds (distance) P-C4' energy: -21.433
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -20.003
Dist. restrs. and SS energy: 7.893 (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: 5
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -328.467009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.467009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.665815 (E_RNA)
where:
Base-Base interactions energy: -228.739
where: short stacking energy: -86.106
Base-Backbone interact. energy: -1.212
local terms energy: -102.831659
where:
bonds (distance) C4'-P energy: -13.323
bonds (distance) P-C4' energy: -32.379
flat angles C4'-P-C4' energy: -20.863
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -20.686
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -279.147306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.147306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.841569 (E_RNA)
where:
Base-Base interactions energy: -191.442
where: short stacking energy: -76.413
Base-Backbone interact. energy: -0.786
local terms energy: -95.612840
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -17.289
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -16.394
Dist. restrs. and SS energy: 8.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -520.544337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.544337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.529601 (E_RNA)
where:
Base-Base interactions energy: -369.232
where: short stacking energy: -155.347
Base-Backbone interact. energy: -0.034
local terms energy: -152.263238
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -479.650401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.650401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.362090 (E_RNA)
where:
Base-Base interactions energy: -351.409
where: short stacking energy: -133.883
Base-Backbone interact. energy: -0.837
local terms energy: -135.115491
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -26.247
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -34.983
Dist. restrs. and SS energy: 7.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -480.231845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.231845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.280562 (E_RNA)
where:
Base-Base interactions energy: -341.153
where: short stacking energy: -138.751
Base-Backbone interact. energy: -1.355
local terms energy: -140.319709
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -25.740
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -39.034
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -422.216731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.216731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.181138 (E_RNA)
where:
Base-Base interactions energy: -299.104
where: short stacking energy: -126.214
Base-Backbone interact. energy: 1.198
local terms energy: -128.274696
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -27.134
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -27.997
Dist. restrs. and SS energy: 3.964 (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: 3
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -378.039663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.039663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.492826 (E_RNA)
where:
Base-Base interactions energy: -260.727
where: short stacking energy: -98.219
Base-Backbone interact. energy: -1.681
local terms energy: -117.084600
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -13.324
tors. eta vs tors. theta energy: -20.965
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -333.236381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.236381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.445573 (E_RNA)
where:
Base-Base interactions energy: -232.160
where: short stacking energy: -88.050
Base-Backbone interact. energy: 0.106
local terms energy: -112.453977
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -12.457
tors. eta vs tors. theta energy: -24.283
Dist. restrs. and SS energy: 10.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -324.574705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.574705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.251350 (E_RNA)
where:
Base-Base interactions energy: -223.279
where: short stacking energy: -87.258
Base-Backbone interact. energy: -0.729
local terms energy: -107.242927
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -13.500
Dist. restrs. and SS energy: 6.677 (S_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: 245
Temperature: 1.350000
Total energy: -274.381470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.381470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.033293 (E_RNA)
where:
Base-Base interactions energy: -187.343
where: short stacking energy: -68.739
Base-Backbone interact. energy: -0.515
local terms energy: -90.174650
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -22.465
flat angles C4'-P-C4' energy: -13.821
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -14.254
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: 246
Temperature: 0.900000
Total energy: -528.828749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.828749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.031096 (E_RNA)
where:
Base-Base interactions energy: -380.399
where: short stacking energy: -158.202
Base-Backbone interact. energy: -0.333
local terms energy: -149.298981
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -26.807
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -485.544245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.544245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.882314 (E_RNA)
where:
Base-Base interactions energy: -348.669
where: short stacking energy: -134.212
Base-Backbone interact. energy: -0.883
local terms energy: -145.330098
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -36.063
Dist. restrs. and SS energy: 9.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -482.218224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.218224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.268796 (E_RNA)
where:
Base-Base interactions energy: -339.419
where: short stacking energy: -144.394
Base-Backbone interact. energy: -0.877
local terms energy: -144.971965
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -35.713
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -417.460280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.460280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.826360 (E_RNA)
where:
Base-Base interactions energy: -281.548
where: short stacking energy: -115.521
Base-Backbone interact. energy: -0.674
local terms energy: -136.604552
where:
bonds (distance) C4'-P energy: -23.221
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -26.264
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -31.633
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: 5, replica: 3
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -398.773973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.773973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.273430 (E_RNA)
where:
Base-Base interactions energy: -292.468
where: short stacking energy: -98.052
Base-Backbone interact. energy: -0.306
local terms energy: -108.499446
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -23.515
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -341.169011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.169011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.061831 (E_RNA)
where:
Base-Base interactions energy: -237.550
where: short stacking energy: -95.317
Base-Backbone interact. energy: -1.114
local terms energy: -107.605539
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -23.168
flat angles P-C4'-P energy: -14.410
tors. eta vs tors. theta energy: -21.223
Dist. restrs. and SS energy: 4.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -322.109596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.109596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.218894 (E_RNA)
where:
Base-Base interactions energy: -223.242
where: short stacking energy: -85.837
Base-Backbone interact. energy: -0.701
local terms energy: -102.276074
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -17.405
tors. eta vs tors. theta energy: -10.367
Dist. restrs. and SS energy: 4.109 (S_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: 246
Temperature: 1.350000
Total energy: -316.476046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.476046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.431127 (E_RNA)
where:
Base-Base interactions energy: -224.385
where: short stacking energy: -82.907
Base-Backbone interact. energy: -0.872
local terms energy: -102.173943
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -13.658
Dist. restrs. and SS energy: 10.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -534.169504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.169504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.165580 (E_RNA)
where:
Base-Base interactions energy: -380.463
where: short stacking energy: -160.754
Base-Backbone interact. energy: -0.028
local terms energy: -154.674042
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -29.649
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -46.380
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: 2, replica: 4
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -489.096046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.096046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.364791 (E_RNA)
where:
Base-Base interactions energy: -342.797
where: short stacking energy: -141.024
Base-Backbone interact. energy: -0.779
local terms energy: -147.788654
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -41.387
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: 247
Temperature: 1.028571
Total energy: -477.902209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.902209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.036294 (E_RNA)
where:
Base-Base interactions energy: -349.901
where: short stacking energy: -134.054
Base-Backbone interact. energy: -1.729
local terms energy: -135.447017
where:
bonds (distance) C4'-P energy: -28.340
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -35.790
Dist. restrs. and SS energy: 9.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -411.127976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.504188 (E_RNA)
where:
Base-Base interactions energy: -289.618
where: short stacking energy: -120.112
Base-Backbone interact. energy: 0.183
local terms energy: -124.894069
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -25.512
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -399.471541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.471541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.694889 (E_RNA)
where:
Base-Base interactions energy: -292.575
where: short stacking energy: -109.271
Base-Backbone interact. energy: -0.096
local terms energy: -110.024076
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -22.893
flat angles P-C4'-P energy: -9.779
tors. eta vs tors. theta energy: -25.776
Dist. restrs. and SS energy: 3.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -351.388503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.388503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.796313 (E_RNA)
where:
Base-Base interactions energy: -263.907
where: short stacking energy: -107.506
Base-Backbone interact. energy: -0.369
local terms energy: -91.520260
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -17.664
flat angles P-C4'-P energy: -9.997
tors. eta vs tors. theta energy: -16.755
Dist. restrs. and SS energy: 4.408 (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: 5
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -340.863107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.863107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.170356 (E_RNA)
where:
Base-Base interactions energy: -235.026
where: short stacking energy: -96.307
Base-Backbone interact. energy: -1.097
local terms energy: -111.592352
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -26.412
Dist. restrs. and SS energy: 5.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -317.222760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.222760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.533944 (E_RNA)
where:
Base-Base interactions energy: -238.450
where: short stacking energy: -90.446
Base-Backbone interact. energy: -0.061
local terms energy: -86.022996
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -19.115
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -16.195
Dist. restrs. and SS energy: 7.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -526.836711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.836711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.291972 (E_RNA)
where:
Base-Base interactions energy: -388.219
where: short stacking energy: -167.978
Base-Backbone interact. energy: -0.005
local terms energy: -140.068202
where:
bonds (distance) C4'-P energy: -16.812
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -47.424
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: 2, replica: 4
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -490.294550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.294550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.524059 (E_RNA)
where:
Base-Base interactions energy: -350.443
where: short stacking energy: -142.410
Base-Backbone interact. energy: -0.099
local terms energy: -140.982186
where:
bonds (distance) C4'-P energy: -30.139
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -35.578
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: 3, replica: 7
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -462.061997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.061997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.809516 (E_RNA)
where:
Base-Base interactions energy: -338.013
where: short stacking energy: -130.098
Base-Backbone interact. energy: -1.401
local terms energy: -131.395486
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -26.388
flat angles P-C4'-P energy: -16.424
tors. eta vs tors. theta energy: -35.250
Dist. restrs. and SS energy: 8.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -409.925841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.925841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.522928 (E_RNA)
where:
Base-Base interactions energy: -292.231
where: short stacking energy: -130.445
Base-Backbone interact. energy: -0.555
local terms energy: -119.095941
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -26.319
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -387.255289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.255289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.899752 (E_RNA)
where:
Base-Base interactions energy: -280.700
where: short stacking energy: -97.613
Base-Backbone interact. energy: -0.898
local terms energy: -111.301971
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -17.211
Dist. restrs. and SS energy: 5.644 (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: 3
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -391.620510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.620510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.584128 (E_RNA)
where:
Base-Base interactions energy: -281.966
where: short stacking energy: -115.081
Base-Backbone interact. energy: -0.061
local terms energy: -112.556786
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -24.406
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -20.815
Dist. restrs. and SS energy: 2.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -340.567103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.567103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.796755 (E_RNA)
where:
Base-Base interactions energy: -237.300
where: short stacking energy: -93.225
Base-Backbone interact. energy: -0.055
local terms energy: -109.442284
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -25.676
flat angles P-C4'-P energy: -18.180
tors. eta vs tors. theta energy: -20.166
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: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -307.002475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.002475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.352663 (E_RNA)
where:
Base-Base interactions energy: -216.818
where: short stacking energy: -74.669
Base-Backbone interact. energy: -0.630
local terms energy: -96.904452
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -19.780
flat angles P-C4'-P energy: -13.488
tors. eta vs tors. theta energy: -17.905
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: 1
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -528.428791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.985213 (E_RNA)
where:
Base-Base interactions energy: -377.218
where: short stacking energy: -158.458
Base-Backbone interact. energy: -0.004
local terms energy: -152.763382
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 1.556 (S_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: 249
Temperature: 0.964286
Total energy: -470.979067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.979067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.596730 (E_RNA)
where:
Base-Base interactions energy: -348.427
where: short stacking energy: -138.018
Base-Backbone interact. energy: -1.942
local terms energy: -129.347838
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -14.064
tors. eta vs tors. theta energy: -36.156
Dist. restrs. and SS energy: 8.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -480.433341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.433341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.519196 (E_RNA)
where:
Base-Base interactions energy: -345.692
where: short stacking energy: -140.139
Base-Backbone interact. energy: 4.803
local terms energy: -141.735767
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -37.461
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -381.899892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.899892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.506516 (E_RNA)
where:
Base-Base interactions energy: -275.951
where: short stacking energy: -97.377
Base-Backbone interact. energy: -1.558
local terms energy: -107.996862
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -27.095
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -13.848
Dist. restrs. and SS energy: 3.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -385.838610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.838610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.735627 (E_RNA)
where:
Base-Base interactions energy: -281.283
where: short stacking energy: -110.870
Base-Backbone interact. energy: -1.040
local terms energy: -104.413333
where:
bonds (distance) C4'-P energy: -22.511
bonds (distance) P-C4' energy: -23.005
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -8.131
tors. eta vs tors. theta energy: -25.333
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -338.283003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.283003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.931691 (E_RNA)
where:
Base-Base interactions energy: -240.661
where: short stacking energy: -89.677
Base-Backbone interact. energy: -0.196
local terms energy: -108.074469
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -23.395
flat angles C4'-P-C4' energy: -22.801
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -19.983
Dist. restrs. and SS energy: 10.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -372.674402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.674402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.283827 (E_RNA)
where:
Base-Base interactions energy: -268.763
where: short stacking energy: -96.855
Base-Backbone interact. energy: -1.366
local terms energy: -108.155418
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -20.689
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -22.072
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -293.365184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.365184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.117566 (E_RNA)
where:
Base-Base interactions energy: -211.876
where: short stacking energy: -85.028
Base-Backbone interact. energy: -1.081
local terms energy: -91.161083
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -9.406
tors. eta vs tors. theta energy: -12.445
Dist. restrs. and SS energy: 10.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -524.965421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.245969 (E_RNA)
where:
Base-Base interactions energy: -375.272
where: short stacking energy: -158.540
Base-Backbone interact. energy: 0.020
local terms energy: -150.994649
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -27.683
tors. eta vs tors. theta energy: -41.303
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -458.764721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.764721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.664486 (E_RNA)
where:
Base-Base interactions energy: -330.770
where: short stacking energy: -126.121
Base-Backbone interact. energy: -0.431
local terms energy: -137.002949
where:
bonds (distance) C4'-P energy: -21.722
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -37.093
Dist. restrs. and SS energy: 8.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -488.090347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.090347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.688713 (E_RNA)
where:
Base-Base interactions energy: -345.183
where: short stacking energy: -138.809
Base-Backbone interact. energy: -0.716
local terms energy: -143.789525
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -38.259
Dist. restrs. and SS energy: 1.598 (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: 8
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -376.377398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.790758 (E_RNA)
where:
Base-Base interactions energy: -280.271
where: short stacking energy: -107.138
Base-Backbone interact. energy: -1.237
local terms energy: -98.282847
where:
bonds (distance) C4'-P energy: -13.191
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -14.934
Dist. restrs. and SS energy: 3.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -404.116706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.116706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.978785 (E_RNA)
where:
Base-Base interactions energy: -284.287
where: short stacking energy: -111.256
Base-Backbone interact. energy: -0.393
local terms energy: -122.298127
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -20.816
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -25.935
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: 6, replica: 5
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -337.771665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.771665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.861145 (E_RNA)
where:
Base-Base interactions energy: -241.418
where: short stacking energy: -97.011
Base-Backbone interact. energy: -0.646
local terms energy: -101.797448
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -19.927
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -21.904
Dist. restrs. and SS energy: 6.089 (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: 3
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -362.195366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.195366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.711071 (E_RNA)
where:
Base-Base interactions energy: -262.652
where: short stacking energy: -102.667
Base-Backbone interact. energy: -0.021
local terms energy: -103.037768
where:
bonds (distance) C4'-P energy: -21.048
bonds (distance) P-C4' energy: -21.602
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -12.566
tors. eta vs tors. theta energy: -21.206
Dist. restrs. and SS energy: 3.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -282.155376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.155376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.513920 (E_RNA)
where:
Base-Base interactions energy: -214.521
where: short stacking energy: -90.302
Base-Backbone interact. energy: -0.562
local terms energy: -78.430346
where:
bonds (distance) C4'-P energy: -19.959
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -10.090
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -12.628
Dist. restrs. and SS energy: 11.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -511.716750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.716750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.904915 (E_RNA)
where:
Base-Base interactions energy: -363.472
where: short stacking energy: -151.201
Base-Backbone interact. energy: -0.202
local terms energy: -150.230537
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -44.439
Dist. restrs. and SS energy: 2.188 (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: 4
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -485.850537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.850537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.348355 (E_RNA)
where:
Base-Base interactions energy: -344.585
where: short stacking energy: -133.899
Base-Backbone interact. energy: -0.673
local terms energy: -143.658784
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -38.812
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -464.718510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.718510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.023906 (E_RNA)
where:
Base-Base interactions energy: -344.737
where: short stacking energy: -129.236
Base-Backbone interact. energy: -0.330
local terms energy: -126.956680
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -35.257
Dist. restrs. and SS energy: 7.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -406.056814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.056814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.607560 (E_RNA)
where:
Base-Base interactions energy: -281.076
where: short stacking energy: -108.596
Base-Backbone interact. energy: -0.543
local terms energy: -125.989211
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -24.193
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -25.562
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -380.359559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.359559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.832487 (E_RNA)
where:
Base-Base interactions energy: -267.409
where: short stacking energy: -97.158
Base-Backbone interact. energy: 1.567
local terms energy: -115.989830
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -24.550
flat angles P-C4'-P energy: -16.894
tors. eta vs tors. theta energy: -19.384
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -362.247356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.247356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.934316 (E_RNA)
where:
Base-Base interactions energy: -259.246
where: short stacking energy: -106.062
Base-Backbone interact. energy: -0.876
local terms energy: -106.811809
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -15.735
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -24.107
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: 7, replica: 5
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -336.705996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.705996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.802417 (E_RNA)
where:
Base-Base interactions energy: -235.519
where: short stacking energy: -90.513
Base-Backbone interact. energy: -0.954
local terms energy: -109.330228
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -21.307
flat angles P-C4'-P energy: -14.479
tors. eta vs tors. theta energy: -24.309
Dist. restrs. and SS energy: 9.096 (S_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: 251
Temperature: 1.350000
Total energy: -327.951907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.951907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.520191 (E_RNA)
where:
Base-Base interactions energy: -232.461
where: short stacking energy: -98.387
Base-Backbone interact. energy: 1.280
local terms energy: -104.339645
where:
bonds (distance) C4'-P energy: -13.433
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -23.083
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -27.196
Dist. restrs. and SS energy: 7.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -518.282411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.810447 (E_RNA)
where:
Base-Base interactions energy: -361.381
where: short stacking energy: -151.092
Base-Backbone interact. energy: -0.072
local terms energy: -159.357451
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -27.866
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -43.123
Dist. restrs. and SS energy: 2.528 (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: 4
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -485.695377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.695377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.934870 (E_RNA)
where:
Base-Base interactions energy: -346.738
where: short stacking energy: -137.417
Base-Backbone interact. energy: -0.611
local terms energy: -140.585961
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -21.339
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -38.654
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: 3, replica: 7
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -461.215824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.215824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.559367 (E_RNA)
where:
Base-Base interactions energy: -331.079
where: short stacking energy: -126.881
Base-Backbone interact. energy: -0.470
local terms energy: -139.010388
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -34.983
Dist. restrs. and SS energy: 9.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -419.111717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.368940 (E_RNA)
where:
Base-Base interactions energy: -295.779
where: short stacking energy: -129.564
Base-Backbone interact. energy: 1.041
local terms energy: -128.630780
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -24.058
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -25.374
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -361.168581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.168581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.815475 (E_RNA)
where:
Base-Base interactions energy: -256.925
where: short stacking energy: -106.646
Base-Backbone interact. energy: -0.850
local terms energy: -108.040951
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -14.253
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -24.316
Dist. restrs. and SS energy: 4.647 (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: 8
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -362.172991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.172991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.340452 (E_RNA)
where:
Base-Base interactions energy: -251.206
where: short stacking energy: -90.420
Base-Backbone interact. energy: -0.577
local terms energy: -111.558390
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -14.857
tors. eta vs tors. theta energy: -24.458
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: 7, replica: 6
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -382.801693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.801693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.492308 (E_RNA)
where:
Base-Base interactions energy: -270.581
where: short stacking energy: -125.758
Base-Backbone interact. energy: -0.191
local terms energy: -116.720515
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -23.121
flat angles C4'-P-C4' energy: -24.774
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -30.440
Dist. restrs. and SS energy: 4.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -318.609577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.914643 (E_RNA)
where:
Base-Base interactions energy: -233.727
where: short stacking energy: -104.853
Base-Backbone interact. energy: -0.560
local terms energy: -100.358336
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -20.049
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -25.317
Dist. restrs. and SS energy: 13.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -531.670942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.670942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.032974 (E_RNA)
where:
Base-Base interactions energy: -382.987
where: short stacking energy: -158.785
Base-Backbone interact. energy: 2.368
local terms energy: -153.413498
where:
bonds (distance) C4'-P energy: -30.557
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -44.279
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -503.927755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.927755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.932227 (E_RNA)
where:
Base-Base interactions energy: -368.352
where: short stacking energy: -143.869
Base-Backbone interact. energy: -0.910
local terms energy: -136.669603
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -38.144
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -478.017697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.017697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.509689 (E_RNA)
where:
Base-Base interactions energy: -347.802
where: short stacking energy: -133.309
Base-Backbone interact. energy: -0.826
local terms energy: -138.881400
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -36.774
Dist. restrs. and SS energy: 9.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -429.516737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.516737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.959248 (E_RNA)
where:
Base-Base interactions energy: -310.294
where: short stacking energy: -125.703
Base-Backbone interact. energy: 2.209
local terms energy: -123.874901
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -25.913
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: 3
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -371.780496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.442389 (E_RNA)
where:
Base-Base interactions energy: -261.128
where: short stacking energy: -102.727
Base-Backbone interact. energy: -1.804
local terms energy: -114.510230
where:
bonds (distance) C4'-P energy: -20.347
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -21.444
Dist. restrs. and SS energy: 5.662 (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: 6
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -338.585785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.585785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.157245 (E_RNA)
where:
Base-Base interactions energy: -230.615
where: short stacking energy: -110.683
Base-Backbone interact. energy: -0.159
local terms energy: -117.383022
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -16.634
tors. eta vs tors. theta energy: -20.896
Dist. restrs. and SS energy: 9.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -346.769080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.769080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.809855 (E_RNA)
where:
Base-Base interactions energy: -252.220
where: short stacking energy: -91.748
Base-Backbone interact. energy: 3.561
local terms energy: -99.151100
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -22.609
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -11.543
tors. eta vs tors. theta energy: -20.681
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -309.581668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.581668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.380306 (E_RNA)
where:
Base-Base interactions energy: -221.550
where: short stacking energy: -76.799
Base-Backbone interact. energy: -1.643
local terms energy: -91.503538
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -20.983
flat angles C4'-P-C4' energy: -21.735
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -11.110
Dist. restrs. and SS energy: 4.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -527.915971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.915971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.209851 (E_RNA)
where:
Base-Base interactions energy: -370.303
where: short stacking energy: -159.415
Base-Backbone interact. energy: -0.031
local terms energy: -159.876164
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -47.138
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -492.411271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.411271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.237179 (E_RNA)
where:
Base-Base interactions energy: -356.980
where: short stacking energy: -137.417
Base-Backbone interact. energy: -1.169
local terms energy: -136.088276
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -21.590
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -39.509
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: 7
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -474.498354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.498354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.256584 (E_RNA)
where:
Base-Base interactions energy: -342.995
where: short stacking energy: -127.998
Base-Backbone interact. energy: -1.265
local terms energy: -138.598469
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -34.572
Dist. restrs. and SS energy: 7.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -415.508712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.508712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.638430 (E_RNA)
where:
Base-Base interactions energy: -298.613
where: short stacking energy: -117.866
Base-Backbone interact. energy: -0.998
local terms energy: -119.027318
where:
bonds (distance) C4'-P energy: -20.835
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -24.900
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -23.957
Dist. restrs. and SS energy: 3.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -375.820988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.820988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.971976 (E_RNA)
where:
Base-Base interactions energy: -259.659
where: short stacking energy: -103.080
Base-Backbone interact. energy: -1.328
local terms energy: -119.985435
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -23.927
flat angles P-C4'-P energy: -16.854
tors. eta vs tors. theta energy: -27.107
Dist. restrs. and SS energy: 5.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -376.749695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.749695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.046531 (E_RNA)
where:
Base-Base interactions energy: -249.766
where: short stacking energy: -114.432
Base-Backbone interact. energy: -0.360
local terms energy: -135.920267
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -24.394
tors. eta vs tors. theta energy: -29.086
Dist. restrs. and SS energy: 9.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -362.833112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.833112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.952075 (E_RNA)
where:
Base-Base interactions energy: -258.069
where: short stacking energy: -100.137
Base-Backbone interact. energy: -0.606
local terms energy: -106.276700
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -20.484
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -19.283
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -326.841430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.841430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.099299 (E_RNA)
where:
Base-Base interactions energy: -239.718
where: short stacking energy: -94.651
Base-Backbone interact. energy: -1.132
local terms energy: -91.399758
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -22.783
flat angles C4'-P-C4' energy: -14.194
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -17.200
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -542.926351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.926351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.000127 (E_RNA)
where:
Base-Base interactions energy: -387.245
where: short stacking energy: -163.271
Base-Backbone interact. energy: -0.873
local terms energy: -156.882328
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -24.072
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -47.653
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -501.132642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.132642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.227249 (E_RNA)
where:
Base-Base interactions energy: -356.137
where: short stacking energy: -140.068
Base-Backbone interact. energy: -0.954
local terms energy: -146.136991
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -27.598
tors. eta vs tors. theta energy: -39.788
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -474.434434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.434434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.059666 (E_RNA)
where:
Base-Base interactions energy: -348.083
where: short stacking energy: -125.922
Base-Backbone interact. energy: -0.106
local terms energy: -130.871376
where:
bonds (distance) C4'-P energy: -23.317
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -35.122
Dist. restrs. and SS energy: 4.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -403.211601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.211601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.373729 (E_RNA)
where:
Base-Base interactions energy: -286.050
where: short stacking energy: -117.454
Base-Backbone interact. energy: -1.618
local terms energy: -119.706237
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -29.960
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -371.676536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.676536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.249565 (E_RNA)
where:
Base-Base interactions energy: -261.168
where: short stacking energy: -106.658
Base-Backbone interact. energy: 1.238
local terms energy: -114.319564
where:
bonds (distance) C4'-P energy: -20.949
bonds (distance) P-C4' energy: -20.324
flat angles C4'-P-C4' energy: -21.843
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -26.407
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -363.678425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.678425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.647729 (E_RNA)
where:
Base-Base interactions energy: -237.657
where: short stacking energy: -113.336
Base-Backbone interact. energy: -0.136
local terms energy: -135.855353
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -21.991
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -31.468
Dist. restrs. and SS energy: 9.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -342.400771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.400771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.631651 (E_RNA)
where:
Base-Base interactions energy: -236.435
where: short stacking energy: -87.174
Base-Backbone interact. energy: -0.560
local terms energy: -112.062074
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -24.228
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -20.079
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -334.944610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.507953 (E_RNA)
where:
Base-Base interactions energy: -239.347
where: short stacking energy: -101.437
Base-Backbone interact. energy: 0.324
local terms energy: -100.080188
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -7.686
tors. eta vs tors. theta energy: -20.565
Dist. restrs. and SS energy: 3.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -538.452619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.452619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.820988 (E_RNA)
where:
Base-Base interactions energy: -378.916
where: short stacking energy: -164.306
Base-Backbone interact. energy: -0.457
local terms energy: -160.448195
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -25.994
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -48.077
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: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -512.442269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.442269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.307000 (E_RNA)
where:
Base-Base interactions energy: -362.842
where: short stacking energy: -144.074
Base-Backbone interact. energy: -0.677
local terms energy: -150.788277
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -37.253
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: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -484.200055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.787992 (E_RNA)
where:
Base-Base interactions energy: -342.458
where: short stacking energy: -128.179
Base-Backbone interact. energy: 0.259
local terms energy: -145.589206
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -39.616
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -410.720413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.720413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.096920 (E_RNA)
where:
Base-Base interactions energy: -292.173
where: short stacking energy: -113.811
Base-Backbone interact. energy: -0.531
local terms energy: -122.393454
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -20.083
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -28.494
Dist. restrs. and SS energy: 4.377 (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: 6
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -396.259687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.259687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.246502 (E_RNA)
where:
Base-Base interactions energy: -278.627
where: short stacking energy: -92.948
Base-Backbone interact. energy: 0.333
local terms energy: -118.953052
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -26.343
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -24.994
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -382.942869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.942869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.177829 (E_RNA)
where:
Base-Base interactions energy: -256.817
where: short stacking energy: -101.452
Base-Backbone interact. energy: -0.546
local terms energy: -129.815402
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -22.871
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -345.769923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.769923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.569141 (E_RNA)
where:
Base-Base interactions energy: -235.054
where: short stacking energy: -87.479
Base-Backbone interact. energy: -0.085
local terms energy: -112.430258
where:
bonds (distance) C4'-P energy: -21.098
bonds (distance) P-C4' energy: -29.093
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -22.722
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: 8, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -340.810821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.810821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.281010 (E_RNA)
where:
Base-Base interactions energy: -234.081
where: short stacking energy: -91.597
Base-Backbone interact. energy: -1.463
local terms energy: -107.736385
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -23.515
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -17.210
Dist. restrs. and SS energy: 2.470 (S_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: 257
Temperature: 0.900000
Total energy: -532.765150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.765150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.400460 (E_RNA)
where:
Base-Base interactions energy: -372.638
where: short stacking energy: -165.477
Base-Backbone interact. energy: -0.650
local terms energy: -161.112834
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -48.036
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: 4
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -504.809590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.809590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.535041 (E_RNA)
where:
Base-Base interactions energy: -359.837
where: short stacking energy: -146.295
Base-Backbone interact. energy: -0.610
local terms energy: -146.087909
where:
bonds (distance) C4'-P energy: -25.650
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -36.578
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -492.462387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.462387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.761900 (E_RNA)
where:
Base-Base interactions energy: -361.781
where: short stacking energy: -131.775
Base-Backbone interact. energy: -0.379
local terms energy: -136.602289
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -26.297
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -38.044
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: 4, replica: 6
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -406.706296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.706296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.776299 (E_RNA)
where:
Base-Base interactions energy: -293.850
where: short stacking energy: -116.130
Base-Backbone interact. energy: -0.490
local terms energy: -116.704022
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -24.595
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -29.556
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -391.247918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.247918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.850960 (E_RNA)
where:
Base-Base interactions energy: -275.781
where: short stacking energy: -104.399
Base-Backbone interact. energy: -0.943
local terms energy: -118.127069
where:
bonds (distance) C4'-P energy: -21.827
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -21.718
Dist. restrs. and SS energy: 3.603 (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: 257
Temperature: 1.221429
Total energy: -370.422015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.422015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.581593 (E_RNA)
where:
Base-Base interactions energy: -273.737
where: short stacking energy: -110.182
Base-Backbone interact. energy: -1.076
local terms energy: -97.768797
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -22.612
flat angles C4'-P-C4' energy: -14.544
flat angles P-C4'-P energy: -18.453
tors. eta vs tors. theta energy: -19.605
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -352.937734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.937734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.285373 (E_RNA)
where:
Base-Base interactions energy: -251.415
where: short stacking energy: -95.976
Base-Backbone interact. energy: 1.453
local terms energy: -105.322614
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -26.539
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -18.215
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: 8, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -301.244306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.244306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.031969 (E_RNA)
where:
Base-Base interactions energy: -222.353
where: short stacking energy: -83.592
Base-Backbone interact. energy: -0.851
local terms energy: -87.828230
where:
bonds (distance) C4'-P energy: -16.340
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -13.994
tors. eta vs tors. theta energy: -16.213
Dist. restrs. and SS energy: 9.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -536.118881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.118881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.721434 (E_RNA)
where:
Base-Base interactions energy: -372.892
where: short stacking energy: -152.465
Base-Backbone interact. energy: -0.904
local terms energy: -163.925532
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -31.849
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -494.451887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.451887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.842617 (E_RNA)
where:
Base-Base interactions energy: -362.724
where: short stacking energy: -141.597
Base-Backbone interact. energy: -1.088
local terms energy: -133.264472
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -19.801
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -35.982
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -478.730581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.730581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.472716 (E_RNA)
where:
Base-Base interactions energy: -338.865
where: short stacking energy: -133.707
Base-Backbone interact. energy: -0.552
local terms energy: -146.055639
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -39.714
Dist. restrs. and SS energy: 6.742 (S_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: 258
Temperature: 1.092857
Total energy: -434.605643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.605643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.510180 (E_RNA)
where:
Base-Base interactions energy: -306.044
where: short stacking energy: -122.356
Base-Backbone interact. energy: -0.511
local terms energy: -134.239810
where:
bonds (distance) C4'-P energy: -17.383
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -37.059
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -390.277632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.930687 (E_RNA)
where:
Base-Base interactions energy: -273.197
where: short stacking energy: -104.640
Base-Backbone interact. energy: 0.094
local terms energy: -123.827845
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -23.196
Dist. restrs. and SS energy: 6.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -380.969532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.969532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.803294 (E_RNA)
where:
Base-Base interactions energy: -277.515
where: short stacking energy: -106.297
Base-Backbone interact. energy: -2.091
local terms energy: -104.196691
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -24.714
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -22.614
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -313.049510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.049510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.694118 (E_RNA)
where:
Base-Base interactions energy: -208.110
where: short stacking energy: -81.947
Base-Backbone interact. energy: -0.414
local terms energy: -112.170353
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -23.366
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -24.204
Dist. restrs. and SS energy: 7.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -319.653302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.889564 (E_RNA)
where:
Base-Base interactions energy: -224.023
where: short stacking energy: -89.360
Base-Backbone interact. energy: -0.645
local terms energy: -99.220958
where:
bonds (distance) C4'-P energy: -17.272
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -24.117
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -20.141
Dist. restrs. and SS energy: 4.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -545.420640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.420640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.799753 (E_RNA)
where:
Base-Base interactions energy: -387.416
where: short stacking energy: -167.647
Base-Backbone interact. energy: -0.671
local terms energy: -158.712864
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -45.527
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -489.955527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.086782 (E_RNA)
where:
Base-Base interactions energy: -348.753
where: short stacking energy: -139.994
Base-Backbone interact. energy: -1.404
local terms energy: -141.929545
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -31.110
flat angles C4'-P-C4' energy: -22.596
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -38.994
Dist. restrs. and SS energy: 2.131 (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: 7
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -464.865863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.865863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.284386 (E_RNA)
where:
Base-Base interactions energy: -336.467
where: short stacking energy: -133.203
Base-Backbone interact. energy: -1.209
local terms energy: -136.608842
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -33.767
Dist. restrs. and SS energy: 9.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -438.623311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.623311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.225039 (E_RNA)
where:
Base-Base interactions energy: -312.103
where: short stacking energy: -135.668
Base-Backbone interact. energy: 1.484
local terms energy: -132.184760
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -34.268
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -378.424716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.424716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.840139 (E_RNA)
where:
Base-Base interactions energy: -269.366
where: short stacking energy: -103.272
Base-Backbone interact. energy: -0.545
local terms energy: -109.929072
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: -24.680
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -335.036285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.355494 (E_RNA)
where:
Base-Base interactions energy: -241.623
where: short stacking energy: -101.661
Base-Backbone interact. energy: -1.293
local terms energy: -97.439274
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -21.348
flat angles C4'-P-C4' energy: -29.709
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -15.466
Dist. restrs. and SS energy: 5.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -353.437928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.437928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.353241 (E_RNA)
where:
Base-Base interactions energy: -256.916
where: short stacking energy: -103.279
Base-Backbone interact. energy: 0.434
local terms energy: -100.871455
where:
bonds (distance) C4'-P energy: -8.871
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -23.101
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -25.232
Dist. restrs. and SS energy: 3.915 (S_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: 259
Temperature: 1.350000
Total energy: -330.062551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.062551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.195717 (E_RNA)
where:
Base-Base interactions energy: -235.076
where: short stacking energy: -91.937
Base-Backbone interact. energy: 0.540
local terms energy: -103.660361
where:
bonds (distance) C4'-P energy: -24.875
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -21.520
flat angles P-C4'-P energy: -12.632
tors. eta vs tors. theta energy: -22.832
Dist. restrs. and SS energy: 8.133 (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: 1
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -528.713341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.713341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.820293 (E_RNA)
where:
Base-Base interactions energy: -379.604
where: short stacking energy: -154.761
Base-Backbone interact. energy: -0.023
local terms energy: -150.193276
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -47.174
Dist. restrs. and SS energy: 1.107 (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: 4
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -509.520201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.520201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.845165 (E_RNA)
where:
Base-Base interactions energy: -362.896
where: short stacking energy: -144.886
Base-Backbone interact. energy: -0.275
local terms energy: -147.911687
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -39.547
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -472.596325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.596325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.973651 (E_RNA)
where:
Base-Base interactions energy: -348.529
where: short stacking energy: -134.136
Base-Backbone interact. energy: -0.604
local terms energy: -131.841187
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -34.098
Dist. restrs. and SS energy: 8.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -442.840130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.840130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.114067 (E_RNA)
where:
Base-Base interactions energy: -312.185
where: short stacking energy: -126.643
Base-Backbone interact. energy: 0.068
local terms energy: -134.297098
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -27.017
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -36.147
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -412.168280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.749483 (E_RNA)
where:
Base-Base interactions energy: -289.412
where: short stacking energy: -116.660
Base-Backbone interact. energy: -0.192
local terms energy: -124.145075
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -28.790
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: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -326.996887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.996887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.217490 (E_RNA)
where:
Base-Base interactions energy: -218.001
where: short stacking energy: -85.757
Base-Backbone interact. energy: -1.554
local terms energy: -112.662716
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -22.717
flat angles P-C4'-P energy: -17.414
tors. eta vs tors. theta energy: -22.484
Dist. restrs. and SS energy: 5.221 (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: 3
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -368.596440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.596440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.721609 (E_RNA)
where:
Base-Base interactions energy: -262.589
where: short stacking energy: -97.495
Base-Backbone interact. energy: -2.037
local terms energy: -110.095339
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -22.364
flat angles C4'-P-C4' energy: -24.351
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -21.396
Dist. restrs. and SS energy: 6.125 (S_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: 260
Temperature: 1.350000
Total energy: -342.582319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.582319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.336532 (E_RNA)
where:
Base-Base interactions energy: -239.996
where: short stacking energy: -99.242
Base-Backbone interact. energy: 3.172
local terms energy: -115.512220
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -21.314
Dist. restrs. and SS energy: 9.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -526.060405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.060405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.485727 (E_RNA)
where:
Base-Base interactions energy: -375.561
where: short stacking energy: -153.361
Base-Backbone interact. energy: -0.008
local terms energy: -151.917100
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -35.626
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -44.088
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: 2, replica: 4
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -501.529276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.529276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.256260 (E_RNA)
where:
Base-Base interactions energy: -360.360
where: short stacking energy: -140.071
Base-Backbone interact. energy: -0.406
local terms energy: -142.489891
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -39.760
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -481.165735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.165735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.530625 (E_RNA)
where:
Base-Base interactions energy: -350.298
where: short stacking energy: -131.146
Base-Backbone interact. energy: -0.369
local terms energy: -140.863119
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -15.637
tors. eta vs tors. theta energy: -36.981
Dist. restrs. and SS energy: 10.365 (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: 6
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -455.806478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.806478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.343347 (E_RNA)
where:
Base-Base interactions energy: -321.531
where: short stacking energy: -134.236
Base-Backbone interact. energy: -0.091
local terms energy: -136.722102
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -31.750
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -39.201
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: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -410.150387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.150387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.762096 (E_RNA)
where:
Base-Base interactions energy: -298.396
where: short stacking energy: -115.266
Base-Backbone interact. energy: -1.380
local terms energy: -110.986334
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -21.730
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -25.888
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -306.990741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.383894 (E_RNA)
where:
Base-Base interactions energy: -220.550
where: short stacking energy: -89.692
Base-Backbone interact. energy: -0.379
local terms energy: -89.455422
where:
bonds (distance) C4'-P energy: -21.089
bonds (distance) P-C4' energy: -21.606
flat angles C4'-P-C4' energy: -13.606
flat angles P-C4'-P energy: -13.654
tors. eta vs tors. theta energy: -19.500
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -339.191617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.191617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.892398 (E_RNA)
where:
Base-Base interactions energy: -244.731
where: short stacking energy: -85.884
Base-Backbone interact. energy: 0.864
local terms energy: -98.024701
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -18.920
flat angles P-C4'-P energy: -16.038
tors. eta vs tors. theta energy: -13.624
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -339.559442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.559442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.274102 (E_RNA)
where:
Base-Base interactions energy: -242.749
where: short stacking energy: -91.461
Base-Backbone interact. energy: -0.543
local terms energy: -101.981535
where:
bonds (distance) C4'-P energy: -24.805
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -20.248
flat angles P-C4'-P energy: -13.828
tors. eta vs tors. theta energy: -19.691
Dist. restrs. and SS energy: 5.715 (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: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -528.735633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.735633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.933087 (E_RNA)
where:
Base-Base interactions energy: -384.419
where: short stacking energy: -160.969
Base-Backbone interact. energy: -0.274
local terms energy: -145.239693
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -499.368948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.368948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.533881 (E_RNA)
where:
Base-Base interactions energy: -357.351
where: short stacking energy: -143.640
Base-Backbone interact. energy: -0.722
local terms energy: -142.460187
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -24.161
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -38.703
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -450.852499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.852499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.643948 (E_RNA)
where:
Base-Base interactions energy: -320.681
where: short stacking energy: -131.901
Base-Backbone interact. energy: -0.301
local terms energy: -131.661846
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -21.662
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -37.807
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -473.126985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.126985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.364805 (E_RNA)
where:
Base-Base interactions energy: -338.118
where: short stacking energy: -133.232
Base-Backbone interact. energy: -0.046
local terms energy: -143.201415
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: -39.322
Dist. restrs. and SS energy: 8.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -412.723952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.723952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.459389 (E_RNA)
where:
Base-Base interactions energy: -293.390
where: short stacking energy: -120.611
Base-Backbone interact. energy: -1.633
local terms energy: -120.133324
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -31.316
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -342.527029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.714739 (E_RNA)
where:
Base-Base interactions energy: -238.393
where: short stacking energy: -84.385
Base-Backbone interact. energy: -1.573
local terms energy: -114.748496
where:
bonds (distance) C4'-P energy: -23.898
bonds (distance) P-C4' energy: -25.083
flat angles C4'-P-C4' energy: -25.618
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -18.048
Dist. restrs. and SS energy: 12.188 (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: 8
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -337.975219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.976935 (E_RNA)
where:
Base-Base interactions energy: -236.039
where: short stacking energy: -88.918
Base-Backbone interact. energy: -0.675
local terms energy: -106.262410
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -11.432
tors. eta vs tors. theta energy: -22.421
Dist. restrs. and SS energy: 5.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -319.918912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.918912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.449828 (E_RNA)
where:
Base-Base interactions energy: -230.314
where: short stacking energy: -87.566
Base-Backbone interact. energy: -1.223
local terms energy: -93.912082
where:
bonds (distance) C4'-P energy: -10.887
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -23.520
flat angles P-C4'-P energy: -14.078
tors. eta vs tors. theta energy: -18.661
Dist. restrs. and SS energy: 5.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -533.056935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.056935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.428171 (E_RNA)
where:
Base-Base interactions energy: -379.558
where: short stacking energy: -159.508
Base-Backbone interact. energy: -0.500
local terms energy: -154.370568
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -46.101
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: 4
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -500.625840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.625840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.021195 (E_RNA)
where:
Base-Base interactions energy: -358.404
where: short stacking energy: -149.484
Base-Backbone interact. energy: -0.746
local terms energy: -142.871112
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -17.078
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -463.809261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.809261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.244606 (E_RNA)
where:
Base-Base interactions energy: -337.038
where: short stacking energy: -144.678
Base-Backbone interact. energy: -0.359
local terms energy: -128.408725
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -23.371
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -15.371
tors. eta vs tors. theta energy: -37.765
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -469.171839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.800535 (E_RNA)
where:
Base-Base interactions energy: -346.738
where: short stacking energy: -134.548
Base-Backbone interact. energy: -0.423
local terms energy: -130.639076
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -35.494
Dist. restrs. and SS energy: 8.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -426.559455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.559455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.409630 (E_RNA)
where:
Base-Base interactions energy: -291.077
where: short stacking energy: -117.276
Base-Backbone interact. energy: -1.131
local terms energy: -135.201521
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -22.110
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -35.206
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -334.853025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.853025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.274225 (E_RNA)
where:
Base-Base interactions energy: -240.154
where: short stacking energy: -90.917
Base-Backbone interact. energy: -0.919
local terms energy: -98.201069
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -24.829
flat angles P-C4'-P energy: -9.332
tors. eta vs tors. theta energy: -21.273
Dist. restrs. and SS energy: 4.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -360.290723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.290723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.691565 (E_RNA)
where:
Base-Base interactions energy: -253.193
where: short stacking energy: -94.771
Base-Backbone interact. energy: -1.004
local terms energy: -108.494675
where:
bonds (distance) C4'-P energy: -23.221
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -21.572
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -24.240
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -308.485735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.485735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.214699 (E_RNA)
where:
Base-Base interactions energy: -233.566
where: short stacking energy: -91.055
Base-Backbone interact. energy: -1.371
local terms energy: -82.736017
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -10.848
Dist. restrs. and SS energy: 7.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -533.137980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.137980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.502079 (E_RNA)
where:
Base-Base interactions energy: -378.980
where: short stacking energy: -163.682
Base-Backbone interact. energy: 0.174
local terms energy: -156.696817
where:
bonds (distance) C4'-P energy: -30.025
bonds (distance) P-C4' energy: -27.537
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -512.060869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.060869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.393682 (E_RNA)
where:
Base-Base interactions energy: -363.959
where: short stacking energy: -149.147
Base-Backbone interact. energy: -0.779
local terms energy: -148.655370
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -21.658
tors. eta vs tors. theta energy: -41.446
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -478.372144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.372144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.849364 (E_RNA)
where:
Base-Base interactions energy: -338.034
where: short stacking energy: -129.496
Base-Backbone interact. energy: 0.011
local terms energy: -145.826202
where:
bonds (distance) C4'-P energy: -30.859
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -38.893
Dist. restrs. and SS energy: 5.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -462.011943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.426443 (E_RNA)
where:
Base-Base interactions energy: -325.896
where: short stacking energy: -140.836
Base-Backbone interact. energy: -0.486
local terms energy: -137.783862
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -28.183
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -37.048
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -415.944399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.944399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.774433 (E_RNA)
where:
Base-Base interactions energy: -297.789
where: short stacking energy: -121.604
Base-Backbone interact. energy: -0.826
local terms energy: -118.159043
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -29.728
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -357.068599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.068599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.731249 (E_RNA)
where:
Base-Base interactions energy: -248.798
where: short stacking energy: -101.075
Base-Backbone interact. energy: -2.053
local terms energy: -110.880931
where:
bonds (distance) C4'-P energy: -14.093
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -22.800
flat angles P-C4'-P energy: -20.596
tors. eta vs tors. theta energy: -24.727
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: 3
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -357.054895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.156557 (E_RNA)
where:
Base-Base interactions energy: -253.421
where: short stacking energy: -93.048
Base-Backbone interact. energy: -0.660
local terms energy: -105.076272
where:
bonds (distance) C4'-P energy: -13.430
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -25.389
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -24.413
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -314.109535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.109535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.561753 (E_RNA)
where:
Base-Base interactions energy: -218.541
where: short stacking energy: -82.813
Base-Backbone interact. energy: -1.317
local terms energy: -99.841289
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -16.194
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -15.527
Dist. restrs. and SS energy: 5.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -530.563841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.563841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.658510 (E_RNA)
where:
Base-Base interactions energy: -378.579
where: short stacking energy: -165.188
Base-Backbone interact. energy: -0.609
local terms energy: -154.471160
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -48.041
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: 2, replica: 4
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -504.463324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.463324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.085941 (E_RNA)
where:
Base-Base interactions energy: -375.097
where: short stacking energy: -147.007
Base-Backbone interact. energy: -1.135
local terms energy: -129.542882
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -24.270
flat angles C4'-P-C4' energy: -25.813
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -40.393
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -481.986537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.986537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.200149 (E_RNA)
where:
Base-Base interactions energy: -344.492
where: short stacking energy: -139.885
Base-Backbone interact. energy: -0.401
local terms energy: -144.467676
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -25.356
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -39.317
Dist. restrs. and SS energy: 7.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -470.668336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.668336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.075144 (E_RNA)
where:
Base-Base interactions energy: -323.079
where: short stacking energy: -136.635
Base-Backbone interact. energy: 0.476
local terms energy: -150.472316
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -42.126
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -425.363968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.363968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.199018 (E_RNA)
where:
Base-Base interactions energy: -303.997
where: short stacking energy: -124.775
Base-Backbone interact. energy: 0.540
local terms energy: -123.742271
where:
bonds (distance) C4'-P energy: -23.119
bonds (distance) P-C4' energy: -31.027
flat angles C4'-P-C4' energy: -22.750
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -34.811
Dist. restrs. and SS energy: 1.835 (S_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: 265
Temperature: 1.221429
Total energy: -350.498404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.498404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.576841 (E_RNA)
where:
Base-Base interactions energy: -244.340
where: short stacking energy: -92.018
Base-Backbone interact. energy: -0.646
local terms energy: -110.590337
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -24.602
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -20.392
Dist. restrs. and SS energy: 5.078 (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: 8
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -330.490219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.253150 (E_RNA)
where:
Base-Base interactions energy: -235.042
where: short stacking energy: -87.898
Base-Backbone interact. energy: 0.018
local terms energy: -102.445954
where:
bonds (distance) C4'-P energy: -20.289
bonds (distance) P-C4' energy: -22.266
flat angles C4'-P-C4' energy: -25.200
flat angles P-C4'-P energy: -16.883
tors. eta vs tors. theta energy: -17.808
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -309.919130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.919130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.299208 (E_RNA)
where:
Base-Base interactions energy: -211.609
where: short stacking energy: -79.970
Base-Backbone interact. energy: -1.218
local terms energy: -104.471693
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -22.811
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -11.311
Dist. restrs. and SS energy: 7.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -497.949723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.949723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.634772 (E_RNA)
where:
Base-Base interactions energy: -367.646
where: short stacking energy: -152.057
Base-Backbone interact. energy: -1.312
local terms energy: -130.675917
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -38.665
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -504.309362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.309362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.343952 (E_RNA)
where:
Base-Base interactions energy: -356.496
where: short stacking energy: -146.366
Base-Backbone interact. energy: -0.423
local terms energy: -149.425579
where:
bonds (distance) C4'-P energy: -31.437
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -29.106
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -41.510
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: 3, replica: 7
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -486.512346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.512346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.231535 (E_RNA)
where:
Base-Base interactions energy: -352.904
where: short stacking energy: -152.600
Base-Backbone interact. energy: -0.419
local terms energy: -139.908793
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -40.294
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -441.817152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.817152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.203398 (E_RNA)
where:
Base-Base interactions energy: -309.975
where: short stacking energy: -127.493
Base-Backbone interact. energy: -0.461
local terms energy: -134.767737
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -33.983
Dist. restrs. and SS energy: 3.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -409.355452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.355452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.818045 (E_RNA)
where:
Base-Base interactions energy: -290.126
where: short stacking energy: -124.166
Base-Backbone interact. energy: 1.285
local terms energy: -122.977059
where:
bonds (distance) C4'-P energy: -16.444
bonds (distance) P-C4' energy: -23.239
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -30.148
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -362.310267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.310267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.275050 (E_RNA)
where:
Base-Base interactions energy: -249.234
where: short stacking energy: -98.870
Base-Backbone interact. energy: -1.033
local terms energy: -114.007809
where:
bonds (distance) C4'-P energy: -21.804
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -24.586
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -22.650
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -336.260563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.260563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.637691 (E_RNA)
where:
Base-Base interactions energy: -243.219
where: short stacking energy: -97.156
Base-Backbone interact. energy: 3.519
local terms energy: -100.938118
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -18.562
flat angles C4'-P-C4' energy: -24.370
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -12.887
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -314.373129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.373129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.936735 (E_RNA)
where:
Base-Base interactions energy: -227.292
where: short stacking energy: -79.139
Base-Backbone interact. energy: -0.637
local terms energy: -90.007771
where:
bonds (distance) C4'-P energy: -22.353
bonds (distance) P-C4' energy: -16.303
flat angles C4'-P-C4' energy: -25.615
flat angles P-C4'-P energy: -7.962
tors. eta vs tors. theta energy: -17.776
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -510.774503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.774503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.574576 (E_RNA)
where:
Base-Base interactions energy: -357.543
where: short stacking energy: -139.612
Base-Backbone interact. energy: -0.178
local terms energy: -153.852754
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -27.744
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -39.757
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: 2, replica: 1
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -516.732495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.732495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.912892 (E_RNA)
where:
Base-Base interactions energy: -377.912
where: short stacking energy: -147.973
Base-Backbone interact. energy: -0.011
local terms energy: -140.990248
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -18.669
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -41.490
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -469.720545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.720545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.398522 (E_RNA)
where:
Base-Base interactions energy: -339.406
where: short stacking energy: -127.449
Base-Backbone interact. energy: -0.280
local terms energy: -139.405101
where:
bonds (distance) C4'-P energy: -24.553
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -38.750
Dist. restrs. and SS energy: 8.678 (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: 2
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -442.698562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.085770 (E_RNA)
where:
Base-Base interactions energy: -310.078
where: short stacking energy: -123.143
Base-Backbone interact. energy: 0.081
local terms energy: -134.089543
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -34.277
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -427.720893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.720893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.329345 (E_RNA)
where:
Base-Base interactions energy: -307.906
where: short stacking energy: -123.345
Base-Backbone interact. energy: -0.244
local terms energy: -124.179439
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -14.164
tors. eta vs tors. theta energy: -34.995
Dist. restrs. and SS energy: 4.608 (S_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: 267
Temperature: 1.221429
Total energy: -341.444515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.444515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.911773 (E_RNA)
where:
Base-Base interactions energy: -234.367
where: short stacking energy: -91.972
Base-Backbone interact. energy: -0.206
local terms energy: -112.339028
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -24.412
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -23.797
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -331.057801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.057801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.588866 (E_RNA)
where:
Base-Base interactions energy: -226.973
where: short stacking energy: -81.834
Base-Backbone interact. energy: 0.035
local terms energy: -112.650947
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -24.170
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -16.326
Dist. restrs. and SS energy: 8.531 (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: 5
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -321.020367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.020367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.636923 (E_RNA)
where:
Base-Base interactions energy: -235.684
where: short stacking energy: -88.350
Base-Backbone interact. energy: 2.737
local terms energy: -93.887848
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -18.892
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -534.033747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.033747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.167400 (E_RNA)
where:
Base-Base interactions energy: -385.672
where: short stacking energy: -164.280
Base-Backbone interact. energy: -0.052
local terms energy: -151.443409
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -42.684
Dist. restrs. and SS energy: 3.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -498.442422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.442422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.592053 (E_RNA)
where:
Base-Base interactions energy: -357.568
where: short stacking energy: -144.578
Base-Backbone interact. energy: -0.453
local terms energy: -141.571346
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -37.342
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -472.707649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.707649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.224157 (E_RNA)
where:
Base-Base interactions energy: -338.988
where: short stacking energy: -134.656
Base-Backbone interact. energy: 0.526
local terms energy: -141.792284
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -38.662
Dist. restrs. and SS energy: 7.517 (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: 268
Temperature: 1.092857
Total energy: -439.735685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.735685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.807056 (E_RNA)
where:
Base-Base interactions energy: -305.832
where: short stacking energy: -124.677
Base-Backbone interact. energy: -1.650
local terms energy: -134.325101
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -34.721
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: 5, replica: 6
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -427.503675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.201930 (E_RNA)
where:
Base-Base interactions energy: -297.145
where: short stacking energy: -126.815
Base-Backbone interact. energy: -0.256
local terms energy: -134.304805
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -38.169
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -358.057427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.057427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.705797 (E_RNA)
where:
Base-Base interactions energy: -246.027
where: short stacking energy: -97.614
Base-Backbone interact. energy: -0.143
local terms energy: -115.536540
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -19.485
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -25.975
Dist. restrs. and SS energy: 3.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -322.922165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.922165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.378821 (E_RNA)
where:
Base-Base interactions energy: -215.347
where: short stacking energy: -85.666
Base-Backbone interact. energy: 0.247
local terms energy: -112.613763
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -16.039
tors. eta vs tors. theta energy: -14.717
Dist. restrs. and SS energy: 3.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -316.367986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.367986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.636380 (E_RNA)
where:
Base-Base interactions energy: -230.957
where: short stacking energy: -89.015
Base-Backbone interact. energy: 0.634
local terms energy: -91.313955
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -11.318
flat angles C4'-P-C4' energy: -23.995
flat angles P-C4'-P energy: -15.476
tors. eta vs tors. theta energy: -13.161
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -517.343559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.343559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.076219 (E_RNA)
where:
Base-Base interactions energy: -371.925
where: short stacking energy: -153.572
Base-Backbone interact. energy: 5.597
local terms energy: -152.748203
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -41.044
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -497.727934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.727934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.884895 (E_RNA)
where:
Base-Base interactions energy: -359.735
where: short stacking energy: -150.833
Base-Backbone interact. energy: -0.508
local terms energy: -139.830333
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -22.536
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -40.764
Dist. restrs. and SS energy: 2.157 (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: 7
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -470.579256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.579256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.189447 (E_RNA)
where:
Base-Base interactions energy: -344.713
where: short stacking energy: -139.275
Base-Backbone interact. energy: -0.814
local terms energy: -133.662074
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -25.320
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -36.986
Dist. restrs. and SS energy: 8.610 (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: 2
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -437.404065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.404065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.823130 (E_RNA)
where:
Base-Base interactions energy: -301.443
where: short stacking energy: -129.675
Base-Backbone interact. energy: -1.735
local terms energy: -138.348422
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -33.296
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -32.393
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -436.053332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.053332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.590909 (E_RNA)
where:
Base-Base interactions energy: -318.056
where: short stacking energy: -140.729
Base-Backbone interact. energy: 0.223
local terms energy: -123.757565
where:
bonds (distance) C4'-P energy: -15.025
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -39.559
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: 6, replica: 8
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -346.963090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.963090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.801067 (E_RNA)
where:
Base-Base interactions energy: -243.223
where: short stacking energy: -87.181
Base-Backbone interact. energy: -0.679
local terms energy: -112.792075
where:
bonds (distance) C4'-P energy: -20.993
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -17.756
Dist. restrs. and SS energy: 7.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -344.750382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.750382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.342680 (E_RNA)
where:
Base-Base interactions energy: -244.877
where: short stacking energy: -83.975
Base-Backbone interact. energy: -0.657
local terms energy: -102.808292
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -12.565
tors. eta vs tors. theta energy: -19.211
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: 8, replica: 5
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -316.509500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.509500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.687986 (E_RNA)
where:
Base-Base interactions energy: -211.901
where: short stacking energy: -89.332
Base-Backbone interact. energy: -0.674
local terms energy: -111.112812
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -24.987
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -18.924
Dist. restrs. and SS energy: 7.178 (S_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: 270
Temperature: 0.900000
Total energy: -515.210761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.210761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.341939 (E_RNA)
where:
Base-Base interactions energy: -364.975
where: short stacking energy: -147.413
Base-Backbone interact. energy: 0.111
local terms energy: -151.477363
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -41.031
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -485.577581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.577581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.809762 (E_RNA)
where:
Base-Base interactions energy: -340.750
where: short stacking energy: -144.142
Base-Backbone interact. energy: -0.520
local terms energy: -145.539503
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -31.450
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -36.221
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: 3, replica: 7
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -479.431453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.431453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.713322 (E_RNA)
where:
Base-Base interactions energy: -359.928
where: short stacking energy: -140.632
Base-Backbone interact. energy: -0.729
local terms energy: -130.057219
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -14.589
tors. eta vs tors. theta energy: -41.053
Dist. restrs. and SS energy: 11.282 (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: 2
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -422.889453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.889453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.761228 (E_RNA)
where:
Base-Base interactions energy: -307.707
where: short stacking energy: -138.401
Base-Backbone interact. energy: 0.323
local terms energy: -117.377294
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -23.581
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -31.350
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: 5, replica: 6
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -414.714594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.714594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.147950 (E_RNA)
where:
Base-Base interactions energy: -302.144
where: short stacking energy: -112.901
Base-Backbone interact. energy: 0.163
local terms energy: -114.167713
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -24.636
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -29.964
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -338.969953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.969953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.049232 (E_RNA)
where:
Base-Base interactions energy: -238.391
where: short stacking energy: -98.138
Base-Backbone interact. energy: -0.742
local terms energy: -106.251149
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -21.414
flat angles P-C4'-P energy: -20.339
tors. eta vs tors. theta energy: -23.267
Dist. restrs. and SS energy: 5.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -327.408547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.408547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.791018 (E_RNA)
where:
Base-Base interactions energy: -229.673
where: short stacking energy: -96.426
Base-Backbone interact. energy: 0.171
local terms energy: -105.288983
where:
bonds (distance) C4'-P energy: -19.843
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -24.172
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -18.344
Dist. restrs. and SS energy: 7.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -338.063514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.063514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.750744 (E_RNA)
where:
Base-Base interactions energy: -230.789
where: short stacking energy: -80.607
Base-Backbone interact. energy: 0.527
local terms energy: -114.488720
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -17.609
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: 1, replica: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -516.319472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.817594 (E_RNA)
where:
Base-Base interactions energy: -361.923
where: short stacking energy: -152.973
Base-Backbone interact. energy: 1.073
local terms energy: -156.967468
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -43.737
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: 2, replica: 7
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -499.636454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.636454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.285067 (E_RNA)
where:
Base-Base interactions energy: -365.884
where: short stacking energy: -146.499
Base-Backbone interact. energy: -0.231
local terms energy: -142.169942
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -42.425
Dist. restrs. and SS energy: 8.649 (S_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: 271
Temperature: 1.028571
Total energy: -480.875504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.875504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.300819 (E_RNA)
where:
Base-Base interactions energy: -359.079
where: short stacking energy: -152.032
Base-Backbone interact. energy: -2.100
local terms energy: -122.677362
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -9.247
tors. eta vs tors. theta energy: -36.973
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -423.545488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.545488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.389296 (E_RNA)
where:
Base-Base interactions energy: -303.997
where: short stacking energy: -109.158
Base-Backbone interact. energy: 0.780
local terms energy: -121.172110
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -15.124
tors. eta vs tors. theta energy: -24.365
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -398.227612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.227612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.856971 (E_RNA)
where:
Base-Base interactions energy: -286.084
where: short stacking energy: -116.936
Base-Backbone interact. energy: -0.423
local terms energy: -114.729805
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -29.531
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -370.957380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.957380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.854655 (E_RNA)
where:
Base-Base interactions energy: -262.906
where: short stacking energy: -94.999
Base-Backbone interact. energy: -0.385
local terms energy: -110.755446
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -19.341
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -335.864716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.864716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.122567 (E_RNA)
where:
Base-Base interactions energy: -225.227
where: short stacking energy: -84.774
Base-Backbone interact. energy: -0.639
local terms energy: -116.257292
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -14.809
Dist. restrs. and SS energy: 6.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -361.074498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.074498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.749729 (E_RNA)
where:
Base-Base interactions energy: -247.167
where: short stacking energy: -102.400
Base-Backbone interact. energy: -0.362
local terms energy: -116.220988
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -20.776
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -530.963809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.963809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.455957 (E_RNA)
where:
Base-Base interactions energy: -380.496
where: short stacking energy: -158.110
Base-Backbone interact. energy: 0.032
local terms energy: -151.992003
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -47.748
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: 2, replica: 7
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -496.508042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.508042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.412534 (E_RNA)
where:
Base-Base interactions energy: -363.517
where: short stacking energy: -148.035
Base-Backbone interact. energy: -0.206
local terms energy: -142.689614
where:
bonds (distance) C4'-P energy: -23.851
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -42.316
Dist. restrs. and SS energy: 9.904 (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: 4
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -472.488894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.488894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.633663 (E_RNA)
where:
Base-Base interactions energy: -343.704
where: short stacking energy: -135.782
Base-Backbone interact. energy: -0.451
local terms energy: -130.303468
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -14.730
tors. eta vs tors. theta energy: -34.387
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -427.827187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.827187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.097576 (E_RNA)
where:
Base-Base interactions energy: -303.599
where: short stacking energy: -107.063
Base-Backbone interact. energy: -0.117
local terms energy: -126.381383
where:
bonds (distance) C4'-P energy: -22.983
bonds (distance) P-C4' energy: -31.286
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -26.228
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: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -410.401525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.401525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.263150 (E_RNA)
where:
Base-Base interactions energy: -287.826
where: short stacking energy: -123.080
Base-Backbone interact. energy: -0.399
local terms energy: -124.038303
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -23.016
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -35.623
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -328.558744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.558744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.269616 (E_RNA)
where:
Base-Base interactions energy: -227.806
where: short stacking energy: -92.984
Base-Backbone interact. energy: 0.213
local terms energy: -109.676394
where:
bonds (distance) C4'-P energy: -20.915
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -11.394
tors. eta vs tors. theta energy: -23.648
Dist. restrs. and SS energy: 8.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -357.068318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.068318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.018963 (E_RNA)
where:
Base-Base interactions energy: -241.134
where: short stacking energy: -94.889
Base-Backbone interact. energy: -1.008
local terms energy: -117.877057
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -24.496
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: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -341.407304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.407304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.421112 (E_RNA)
where:
Base-Base interactions energy: -262.129
where: short stacking energy: -95.639
Base-Backbone interact. energy: -1.383
local terms energy: -79.908827
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -5.233
flat angles P-C4'-P energy: -8.653
tors. eta vs tors. theta energy: -20.902
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: 1, replica: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -538.730976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.730976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.044405 (E_RNA)
where:
Base-Base interactions energy: -381.350
where: short stacking energy: -155.933
Base-Backbone interact. energy: 2.021
local terms energy: -161.716119
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -48.701
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: 2, replica: 4
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -490.899798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.899798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.537068 (E_RNA)
where:
Base-Base interactions energy: -346.211
where: short stacking energy: -142.927
Base-Backbone interact. energy: -0.042
local terms energy: -147.097923
where:
bonds (distance) C4'-P energy: -28.050
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -37.150
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -477.833625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.833625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.722328 (E_RNA)
where:
Base-Base interactions energy: -350.406
where: short stacking energy: -140.017
Base-Backbone interact. energy: -0.339
local terms energy: -136.977379
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -25.259
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -41.188
Dist. restrs. and SS energy: 9.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -412.681100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.681100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.480032 (E_RNA)
where:
Base-Base interactions energy: -279.462
where: short stacking energy: -114.821
Base-Backbone interact. energy: -0.978
local terms energy: -134.507344
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -31.728
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -24.633
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -411.572487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.572487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.132648 (E_RNA)
where:
Base-Base interactions energy: -284.368
where: short stacking energy: -111.618
Base-Backbone interact. energy: -0.589
local terms energy: -128.231882
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -17.660
tors. eta vs tors. theta energy: -27.995
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -339.257359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.686004 (E_RNA)
where:
Base-Base interactions energy: -240.397
where: short stacking energy: -102.886
Base-Backbone interact. energy: 0.480
local terms energy: -107.400441
where:
bonds (distance) C4'-P energy: -17.648
bonds (distance) P-C4' energy: -22.724
flat angles C4'-P-C4' energy: -25.010
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -23.380
Dist. restrs. and SS energy: 7.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -327.187344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.187344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.538885 (E_RNA)
where:
Base-Base interactions energy: -233.058
where: short stacking energy: -79.548
Base-Backbone interact. energy: -0.356
local terms energy: -97.125160
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -18.108
flat angles C4'-P-C4' energy: -24.252
flat angles P-C4'-P energy: -13.552
tors. eta vs tors. theta energy: -16.071
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -349.897921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.897921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.654391 (E_RNA)
where:
Base-Base interactions energy: -248.749
where: short stacking energy: -101.114
Base-Backbone interact. energy: -0.254
local terms energy: -109.651347
where:
bonds (distance) C4'-P energy: -16.130
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -24.458
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -28.048
Dist. restrs. and SS energy: 8.756 (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: 274
Temperature: 0.900000
Total energy: -523.100757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.100757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.435057 (E_RNA)
where:
Base-Base interactions energy: -374.214
where: short stacking energy: -162.636
Base-Backbone interact. energy: -0.629
local terms energy: -150.592431
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -34.349
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -44.698
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: 2, replica: 4
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -504.628041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.628041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.006241 (E_RNA)
where:
Base-Base interactions energy: -368.088
where: short stacking energy: -156.195
Base-Backbone interact. energy: -0.611
local terms energy: -137.307017
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -42.267
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: 3, replica: 7
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -486.220156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.220156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.876131 (E_RNA)
where:
Base-Base interactions energy: -356.740
where: short stacking energy: -150.581
Base-Backbone interact. energy: -0.603
local terms energy: -142.533064
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -35.850
Dist. restrs. and SS energy: 13.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -426.138229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.138229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.166835 (E_RNA)
where:
Base-Base interactions energy: -291.520
where: short stacking energy: -117.608
Base-Backbone interact. energy: -0.415
local terms energy: -137.232595
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -32.800
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -17.693
tors. eta vs tors. theta energy: -33.544
Dist. restrs. and SS energy: 3.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -402.848943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.848943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.182961 (E_RNA)
where:
Base-Base interactions energy: -294.955
where: short stacking energy: -116.093
Base-Backbone interact. energy: -0.457
local terms energy: -111.771008
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -20.776
flat angles C4'-P-C4' energy: -23.222
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -28.111
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: 5
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -363.647119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.535747 (E_RNA)
where:
Base-Base interactions energy: -260.746
where: short stacking energy: -102.381
Base-Backbone interact. energy: -1.033
local terms energy: -105.757052
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -24.655
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -16.332
Dist. restrs. and SS energy: 3.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -370.300087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.300087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.842488 (E_RNA)
where:
Base-Base interactions energy: -253.934
where: short stacking energy: -99.450
Base-Backbone interact. energy: -0.341
local terms energy: -120.567520
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -25.498
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -25.106
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -340.167556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.167556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.857021 (E_RNA)
where:
Base-Base interactions energy: -253.393
where: short stacking energy: -97.101
Base-Backbone interact. energy: -0.955
local terms energy: -92.509165
where:
bonds (distance) C4'-P energy: -20.320
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -18.299
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -541.842210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.979288 (E_RNA)
where:
Base-Base interactions energy: -379.927
where: short stacking energy: -159.844
Base-Backbone interact. energy: 0.172
local terms energy: -164.224837
where:
bonds (distance) C4'-P energy: -32.585
bonds (distance) P-C4' energy: -32.981
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 2.137 (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: 4
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -494.430808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.595780 (E_RNA)
where:
Base-Base interactions energy: -362.606
where: short stacking energy: -137.551
Base-Backbone interact. energy: -0.529
local terms energy: -133.458609
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -33.506
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -488.374369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.328061 (E_RNA)
where:
Base-Base interactions energy: -355.439
where: short stacking energy: -144.646
Base-Backbone interact. energy: -0.259
local terms energy: -144.629292
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -40.920
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: 4, replica: 2
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -434.753731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.753731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.751414 (E_RNA)
where:
Base-Base interactions energy: -305.997
where: short stacking energy: -137.669
Base-Backbone interact. energy: -0.226
local terms energy: -130.527973
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -26.517
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -33.033
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: 6
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -412.963522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.963522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.538019 (E_RNA)
where:
Base-Base interactions energy: -296.074
where: short stacking energy: -101.145
Base-Backbone interact. energy: 0.128
local terms energy: -119.592120
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -25.523
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -24.894
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: 6, replica: 3
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -382.309484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.309484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.849801 (E_RNA)
where:
Base-Base interactions energy: -269.075
where: short stacking energy: -110.975
Base-Backbone interact. energy: 0.103
local terms energy: -116.877556
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -19.366
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -29.436
Dist. restrs. and SS energy: 3.540 (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: 5
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -335.322642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.322642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.036528 (E_RNA)
where:
Base-Base interactions energy: -246.247
where: short stacking energy: -95.587
Base-Backbone interact. energy: -1.897
local terms energy: -90.893133
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -20.702
flat angles C4'-P-C4' energy: -25.290
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -11.841
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -348.232074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.232074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.204760 (E_RNA)
where:
Base-Base interactions energy: -259.474
where: short stacking energy: -99.049
Base-Backbone interact. energy: -0.560
local terms energy: -89.170763
where:
bonds (distance) C4'-P energy: -11.528
bonds (distance) P-C4' energy: -12.676
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -24.011
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -502.614615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.614615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.182437 (E_RNA)
where:
Base-Base interactions energy: -360.558
where: short stacking energy: -146.704
Base-Backbone interact. energy: 2.100
local terms energy: -145.724594
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -38.946
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: 2, replica: 1
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -527.792765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.792765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.030649 (E_RNA)
where:
Base-Base interactions energy: -372.960
where: short stacking energy: -155.619
Base-Backbone interact. energy: -0.006
local terms energy: -157.064613
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -28.620
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -45.316
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: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -479.219734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.219734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.230722 (E_RNA)
where:
Base-Base interactions energy: -348.282
where: short stacking energy: -134.591
Base-Backbone interact. energy: -0.611
local terms energy: -139.337449
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -20.953
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -38.672
Dist. restrs. and SS energy: 9.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -430.726363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.726363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.657996 (E_RNA)
where:
Base-Base interactions energy: -305.875
where: short stacking energy: -133.524
Base-Backbone interact. energy: -0.448
local terms energy: -126.702951
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -34.274
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -418.673113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.673113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.849909 (E_RNA)
where:
Base-Base interactions energy: -307.388
where: short stacking energy: -119.024
Base-Backbone interact. energy: 0.437
local terms energy: -113.898712
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -24.388
flat angles P-C4'-P energy: -12.583
tors. eta vs tors. theta energy: -28.111
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: 6, replica: 3
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -364.872839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.872839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.944174 (E_RNA)
where:
Base-Base interactions energy: -257.494
where: short stacking energy: -102.836
Base-Backbone interact. energy: -0.589
local terms energy: -110.860273
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -23.684
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -27.309
Dist. restrs. and SS energy: 4.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -376.088913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.088913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.769575 (E_RNA)
where:
Base-Base interactions energy: -268.999
where: short stacking energy: -101.480
Base-Backbone interact. energy: 0.772
local terms energy: -110.542633
where:
bonds (distance) C4'-P energy: -16.783
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -20.729
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: 8, replica: 5
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -300.605033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.605033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.969990 (E_RNA)
where:
Base-Base interactions energy: -210.505
where: short stacking energy: -72.325
Base-Backbone interact. energy: 1.215
local terms energy: -98.679630
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -7.970
Dist. restrs. and SS energy: 7.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -509.011358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.011358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.720427 (E_RNA)
where:
Base-Base interactions energy: -366.123
where: short stacking energy: -145.882
Base-Backbone interact. energy: -0.309
local terms energy: -144.288238
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -36.450
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -512.377265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.377265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.331182 (E_RNA)
where:
Base-Base interactions energy: -367.850
where: short stacking energy: -156.211
Base-Backbone interact. energy: -0.428
local terms energy: -146.053352
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -45.561
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: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -466.239649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.239649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.786823 (E_RNA)
where:
Base-Base interactions energy: -340.584
where: short stacking energy: -136.811
Base-Backbone interact. energy: -0.058
local terms energy: -135.145105
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -24.032
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -36.655
Dist. restrs. and SS energy: 9.547 (S_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: 277
Temperature: 1.092857
Total energy: -453.990780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.990780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.592743 (E_RNA)
where:
Base-Base interactions energy: -321.805
where: short stacking energy: -132.212
Base-Backbone interact. energy: -0.671
local terms energy: -135.116630
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -31.108
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -408.780162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.780162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.672298 (E_RNA)
where:
Base-Base interactions energy: -294.649
where: short stacking energy: -128.922
Base-Backbone interact. energy: 1.487
local terms energy: -117.509848
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -22.241
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -34.168
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -364.379239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.379239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.192468 (E_RNA)
where:
Base-Base interactions energy: -255.581
where: short stacking energy: -94.971
Base-Backbone interact. energy: -0.545
local terms energy: -110.065904
where:
bonds (distance) C4'-P energy: -16.700
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -22.635
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -353.324577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.324577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.419270 (E_RNA)
where:
Base-Base interactions energy: -254.379
where: short stacking energy: -96.156
Base-Backbone interact. energy: -0.161
local terms energy: -103.878926
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -23.009
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -292.159864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.775887 (E_RNA)
where:
Base-Base interactions energy: -218.195
where: short stacking energy: -88.423
Base-Backbone interact. energy: 1.951
local terms energy: -84.531585
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -24.592
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -7.959
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: 1, replica: 4
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -514.272426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.272426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.880355 (E_RNA)
where:
Base-Base interactions energy: -364.886
where: short stacking energy: -141.767
Base-Backbone interact. energy: -0.451
local terms energy: -150.543355
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -39.235
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -507.239799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.239799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.123135 (E_RNA)
where:
Base-Base interactions energy: -354.913
where: short stacking energy: -158.187
Base-Backbone interact. energy: -0.600
local terms energy: -154.609578
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -30.158
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -47.556
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -480.543126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.543126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.976466 (E_RNA)
where:
Base-Base interactions energy: -360.543
where: short stacking energy: -146.387
Base-Backbone interact. energy: -0.208
local terms energy: -129.225882
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -35.903
Dist. restrs. and SS energy: 9.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -421.726802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.726802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.625079 (E_RNA)
where:
Base-Base interactions energy: -298.135
where: short stacking energy: -109.862
Base-Backbone interact. energy: 2.137
local terms energy: -129.627263
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -31.296
Dist. restrs. and SS energy: 3.898 (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: 278
Temperature: 1.157143
Total energy: -390.338535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.338535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.187157 (E_RNA)
where:
Base-Base interactions energy: -285.487
where: short stacking energy: -101.482
Base-Backbone interact. energy: -0.786
local terms energy: -104.913347
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -22.715
flat angles P-C4'-P energy: -15.329
tors. eta vs tors. theta energy: -20.070
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -399.460580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.460580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.111785 (E_RNA)
where:
Base-Base interactions energy: -282.076
where: short stacking energy: -117.921
Base-Backbone interact. energy: -0.283
local terms energy: -117.753199
where:
bonds (distance) C4'-P energy: -15.835
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -26.771
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -28.694
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -346.147213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.147213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.157949 (E_RNA)
where:
Base-Base interactions energy: -251.935
where: short stacking energy: -100.133
Base-Backbone interact. energy: -0.277
local terms energy: -99.945406
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -24.824
flat angles P-C4'-P energy: -9.934
tors. eta vs tors. theta energy: -24.754
Dist. restrs. and SS energy: 6.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -320.205263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.205263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.643932 (E_RNA)
where:
Base-Base interactions energy: -228.521
where: short stacking energy: -99.333
Base-Backbone interact. energy: -0.201
local terms energy: -99.922066
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -14.572
flat angles C4'-P-C4' energy: -23.959
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -17.950
Dist. restrs. and SS energy: 8.439 (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: 4
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -505.169157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.169157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.221424 (E_RNA)
where:
Base-Base interactions energy: -366.951
where: short stacking energy: -140.955
Base-Backbone interact. energy: 0.599
local terms energy: -140.869571
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -23.076
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -39.454
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -532.720460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.720460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.826599 (E_RNA)
where:
Base-Base interactions energy: -384.243
where: short stacking energy: -161.450
Base-Backbone interact. energy: -0.184
local terms energy: -150.399142
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -17.085
tors. eta vs tors. theta energy: -48.800
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -465.541258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.990873 (E_RNA)
where:
Base-Base interactions energy: -340.531
where: short stacking energy: -136.173
Base-Backbone interact. energy: 0.304
local terms energy: -138.933289
where:
bonds (distance) C4'-P energy: -26.252
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -41.874
Dist. restrs. and SS energy: 13.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -439.764268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.764268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.269227 (E_RNA)
where:
Base-Base interactions energy: -315.792
where: short stacking energy: -128.657
Base-Backbone interact. energy: -0.389
local terms energy: -128.089042
where:
bonds (distance) C4'-P energy: -28.817
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -30.180
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -382.445123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.445123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.569657 (E_RNA)
where:
Base-Base interactions energy: -272.298
where: short stacking energy: -101.464
Base-Backbone interact. energy: -0.524
local terms energy: -109.783962
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -24.536
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -20.692
Dist. restrs. and SS energy: 0.125 (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: 279
Temperature: 1.221429
Total energy: -447.205593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.205593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.589082 (E_RNA)
where:
Base-Base interactions energy: -314.495
where: short stacking energy: -121.110
Base-Backbone interact. energy: -1.761
local terms energy: -131.333385
where:
bonds (distance) C4'-P energy: -23.190
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -17.900
tors. eta vs tors. theta energy: -36.631
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -376.162515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.521435 (E_RNA)
where:
Base-Base interactions energy: -271.901
where: short stacking energy: -111.237
Base-Backbone interact. energy: 0.379
local terms energy: -108.999635
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -25.744
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -24.234
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: 8, replica: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -339.225268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.225268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.442457 (E_RNA)
where:
Base-Base interactions energy: -225.873
where: short stacking energy: -91.486
Base-Backbone interact. energy: -1.124
local terms energy: -121.445682
where:
bonds (distance) C4'-P energy: -21.333
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -23.765
Dist. restrs. and SS energy: 9.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -529.030360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.030360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.261657 (E_RNA)
where:
Base-Base interactions energy: -377.148
where: short stacking energy: -150.776
Base-Backbone interact. energy: 0.105
local terms energy: -153.219493
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -46.417
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: 2, replica: 4
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -500.857027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.496740 (E_RNA)
where:
Base-Base interactions energy: -360.440
where: short stacking energy: -147.183
Base-Backbone interact. energy: -1.127
local terms energy: -140.930421
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -38.444
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -443.724156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.724156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.029036 (E_RNA)
where:
Base-Base interactions energy: -313.004
where: short stacking energy: -128.930
Base-Backbone interact. energy: -0.133
local terms energy: -134.891936
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -16.142
tors. eta vs tors. theta energy: -30.615
Dist. restrs. and SS energy: 4.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -465.346838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.346838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.512090 (E_RNA)
where:
Base-Base interactions energy: -338.614
where: short stacking energy: -137.377
Base-Backbone interact. energy: -0.381
local terms energy: -137.517478
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -16.260
tors. eta vs tors. theta energy: -36.297
Dist. restrs. and SS energy: 11.165 (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: 2
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -434.366483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.366483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.091552 (E_RNA)
where:
Base-Base interactions energy: -312.320
where: short stacking energy: -132.220
Base-Backbone interact. energy: -0.770
local terms energy: -122.001650
where:
bonds (distance) C4'-P energy: -19.764
bonds (distance) P-C4' energy: -21.285
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -31.798
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -375.307290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.307290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.669983 (E_RNA)
where:
Base-Base interactions energy: -263.832
where: short stacking energy: -93.817
Base-Backbone interact. energy: 0.009
local terms energy: -111.847533
where:
bonds (distance) C4'-P energy: -19.179
bonds (distance) P-C4' energy: -25.000
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -21.251
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -376.736111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.736111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.797822 (E_RNA)
where:
Base-Base interactions energy: -273.771
where: short stacking energy: -104.871
Base-Backbone interact. energy: 3.809
local terms energy: -108.836733
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -22.137
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -20.250
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -321.464978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.464978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.209960 (E_RNA)
where:
Base-Base interactions energy: -215.260
where: short stacking energy: -84.595
Base-Backbone interact. energy: 0.075
local terms energy: -113.024419
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -15.467
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -525.191532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.191532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.139043 (E_RNA)
where:
Base-Base interactions energy: -374.412
where: short stacking energy: -157.380
Base-Backbone interact. energy: -0.053
local terms energy: -152.674136
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -30.312
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -47.004
Dist. restrs. and SS energy: 1.948 (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: 4
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -497.022800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.022800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.079597 (E_RNA)
where:
Base-Base interactions energy: -360.114
where: short stacking energy: -144.953
Base-Backbone interact. energy: 1.832
local terms energy: -140.225892
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -37.588
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -429.449443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.128446 (E_RNA)
where:
Base-Base interactions energy: -309.959
where: short stacking energy: -126.661
Base-Backbone interact. energy: 0.119
local terms energy: -124.288016
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -27.982
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: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -454.254022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.254022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.709834 (E_RNA)
where:
Base-Base interactions energy: -328.950
where: short stacking energy: -123.175
Base-Backbone interact. energy: -1.014
local terms energy: -132.745948
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 8.456 (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: 281
Temperature: 1.157143
Total energy: -438.319964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.319964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.844149 (E_RNA)
where:
Base-Base interactions energy: -308.256
where: short stacking energy: -124.248
Base-Backbone interact. energy: -1.080
local terms energy: -131.089962
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -31.710
Dist. restrs. and SS energy: 0.524 (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: 3
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -385.565075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.565075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.557655 (E_RNA)
where:
Base-Base interactions energy: -274.602
where: short stacking energy: -107.244
Base-Backbone interact. energy: -1.172
local terms energy: -112.783638
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -21.109
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -25.502
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -357.186145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.186145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.751188 (E_RNA)
where:
Base-Base interactions energy: -254.701
where: short stacking energy: -94.741
Base-Backbone interact. energy: -1.820
local terms energy: -102.998349
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -22.699
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -20.281
Dist. restrs. and SS energy: 1.565 (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: 5
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -316.140729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.140729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.819085 (E_RNA)
where:
Base-Base interactions energy: -228.902
where: short stacking energy: -75.683
Base-Backbone interact. energy: 0.940
local terms energy: -90.074997
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -18.932
flat angles P-C4'-P energy: -8.146
tors. eta vs tors. theta energy: -18.634
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -522.102313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.102313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.703585 (E_RNA)
where:
Base-Base interactions energy: -365.044
where: short stacking energy: -153.687
Base-Backbone interact. energy: -0.056
local terms energy: -158.603834
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -48.279
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -496.557730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.557730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.229407 (E_RNA)
where:
Base-Base interactions energy: -361.332
where: short stacking energy: -146.060
Base-Backbone interact. energy: -0.298
local terms energy: -137.474908
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -21.177
flat angles C4'-P-C4' energy: -28.451
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -37.944
Dist. restrs. and SS energy: 1.672 (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: 7
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -483.352136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.352136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.225650 (E_RNA)
where:
Base-Base interactions energy: -353.199
where: short stacking energy: -140.515
Base-Backbone interact. energy: -1.090
local terms energy: -139.937134
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -38.966
Dist. restrs. and SS energy: 10.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -423.947626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.947626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.867446 (E_RNA)
where:
Base-Base interactions energy: -306.888
where: short stacking energy: -121.087
Base-Backbone interact. energy: -0.175
local terms energy: -122.804709
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -31.006
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -421.872743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.872743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.745389 (E_RNA)
where:
Base-Base interactions energy: -293.817
where: short stacking energy: -114.385
Base-Backbone interact. energy: -1.669
local terms energy: -127.258772
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -27.468
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -419.745654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.745654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.203274 (E_RNA)
where:
Base-Base interactions energy: -294.901
where: short stacking energy: -121.305
Base-Backbone interact. energy: -0.302
local terms energy: -125.000229
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: -31.097
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: 7, replica: 8
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -351.847738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.847738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.752780 (E_RNA)
where:
Base-Base interactions energy: -236.671
where: short stacking energy: -84.890
Base-Backbone interact. energy: -1.090
local terms energy: -116.205389
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -22.469
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -18.416
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -305.331956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.331956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.634692 (E_RNA)
where:
Base-Base interactions energy: -216.265
where: short stacking energy: -73.305
Base-Backbone interact. energy: 1.831
local terms energy: -96.200372
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -15.503
flat angles C4'-P-C4' energy: -24.079
flat angles P-C4'-P energy: -16.682
tors. eta vs tors. theta energy: -14.014
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: 1, replica: 1
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -533.091762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.091762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.965876 (E_RNA)
where:
Base-Base interactions energy: -383.856
where: short stacking energy: -159.283
Base-Backbone interact. energy: -0.308
local terms energy: -151.802694
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -43.962
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -495.855711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.855711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.134088 (E_RNA)
where:
Base-Base interactions energy: -347.861
where: short stacking energy: -141.387
Base-Backbone interact. energy: -0.379
local terms energy: -148.894315
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -39.143
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: 3, replica: 7
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -464.668300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.668300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.878338 (E_RNA)
where:
Base-Base interactions energy: -349.444
where: short stacking energy: -140.933
Base-Backbone interact. energy: -0.414
local terms energy: -126.019890
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -18.904
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -18.516
tors. eta vs tors. theta energy: -33.810
Dist. restrs. and SS energy: 11.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -405.474217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.474217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.018558 (E_RNA)
where:
Base-Base interactions energy: -288.983
where: short stacking energy: -116.045
Base-Backbone interact. energy: -1.517
local terms energy: -116.518767
where:
bonds (distance) C4'-P energy: -20.864
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -26.868
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -25.824
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -406.476130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.476130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.832765 (E_RNA)
where:
Base-Base interactions energy: -294.770
where: short stacking energy: -124.193
Base-Backbone interact. energy: 0.852
local terms energy: -115.914498
where:
bonds (distance) C4'-P energy: -21.162
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -6.965
tors. eta vs tors. theta energy: -32.345
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: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -377.238189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.238189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.634868 (E_RNA)
where:
Base-Base interactions energy: -267.912
where: short stacking energy: -104.698
Base-Backbone interact. energy: -0.815
local terms energy: -109.384512
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -17.146
flat angles C4'-P-C4' energy: -23.064
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -23.148
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -423.025389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.025389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.994799 (E_RNA)
where:
Base-Base interactions energy: -311.492
where: short stacking energy: -126.457
Base-Backbone interact. energy: -1.266
local terms energy: -111.236852
where:
bonds (distance) C4'-P energy: -16.516
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -19.515
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -34.558
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -308.941873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.941873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.081021 (E_RNA)
where:
Base-Base interactions energy: -212.069
where: short stacking energy: -82.045
Base-Backbone interact. energy: -1.228
local terms energy: -101.784271
where:
bonds (distance) C4'-P energy: -17.747
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -21.845
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -19.317
Dist. restrs. and SS energy: 6.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -501.393146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.393146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.886581 (E_RNA)
where:
Base-Base interactions energy: -352.488
where: short stacking energy: -144.463
Base-Backbone interact. energy: -0.550
local terms energy: -150.563631
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -39.707
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -516.004209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.591652 (E_RNA)
where:
Base-Base interactions energy: -369.400
where: short stacking energy: -160.269
Base-Backbone interact. energy: 0.767
local terms energy: -149.958653
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -40.935
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -473.928541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.928541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.289884 (E_RNA)
where:
Base-Base interactions energy: -350.663
where: short stacking energy: -143.185
Base-Backbone interact. energy: 1.640
local terms energy: -133.266479
where:
bonds (distance) C4'-P energy: -32.432
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -39.804
Dist. restrs. and SS energy: 8.361 (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: 3
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -405.837628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.837628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.140705 (E_RNA)
where:
Base-Base interactions energy: -287.629
where: short stacking energy: -118.015
Base-Backbone interact. energy: -0.445
local terms energy: -119.066805
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -26.306
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -21.250
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: 5, replica: 6
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -416.001733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.001733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.138166 (E_RNA)
where:
Base-Base interactions energy: -294.233
where: short stacking energy: -114.459
Base-Backbone interact. energy: 1.915
local terms energy: -127.820319
where:
bonds (distance) C4'-P energy: -17.552
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -29.024
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -382.755007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.755007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.881137 (E_RNA)
where:
Base-Base interactions energy: -272.087
where: short stacking energy: -96.891
Base-Backbone interact. energy: 0.119
local terms energy: -110.913342
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -19.008
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -449.893172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.893172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.244205 (E_RNA)
where:
Base-Base interactions energy: -324.867
where: short stacking energy: -128.693
Base-Backbone interact. energy: -0.550
local terms energy: -125.181831
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -25.430
flat angles C4'-P-C4' energy: -26.173
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -34.596
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -297.788415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.788415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.701198 (E_RNA)
where:
Base-Base interactions energy: -208.449
where: short stacking energy: -86.391
Base-Backbone interact. energy: -1.120
local terms energy: -97.203427
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -25.970
flat angles C4'-P-C4' energy: -17.281
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -23.459
Dist. restrs. and SS energy: 8.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -508.510989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.510989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.712706 (E_RNA)
where:
Base-Base interactions energy: -365.441
where: short stacking energy: -145.437
Base-Backbone interact. energy: -0.482
local terms energy: -144.107104
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -38.407
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -475.586743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.586743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.571044 (E_RNA)
where:
Base-Base interactions energy: -356.800
where: short stacking energy: -145.327
Base-Backbone interact. energy: 0.542
local terms energy: -131.408085
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -40.309
Dist. restrs. and SS energy: 9.984 (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: 1
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -516.702817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.702817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.989796 (E_RNA)
where:
Base-Base interactions energy: -375.904
where: short stacking energy: -163.824
Base-Backbone interact. energy: 1.427
local terms energy: -145.513038
where:
bonds (distance) C4'-P energy: -22.309
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -43.952
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -410.904054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.904054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.187632 (E_RNA)
where:
Base-Base interactions energy: -303.578
where: short stacking energy: -119.778
Base-Backbone interact. energy: 1.951
local terms energy: -115.561078
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -20.838
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -14.931
tors. eta vs tors. theta energy: -27.591
Dist. restrs. and SS energy: 6.284 (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: 3
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -399.371303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.371303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.805569 (E_RNA)
where:
Base-Base interactions energy: -282.411
where: short stacking energy: -113.273
Base-Backbone interact. energy: -0.702
local terms energy: -117.692725
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -21.030
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -445.363954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.363954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.783100 (E_RNA)
where:
Base-Base interactions energy: -321.052
where: short stacking energy: -132.684
Base-Backbone interact. energy: -0.673
local terms energy: -124.057443
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -18.781
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -34.717
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -379.659238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.659238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.319542 (E_RNA)
where:
Base-Base interactions energy: -265.892
where: short stacking energy: -100.904
Base-Backbone interact. energy: -0.472
local terms energy: -114.693280
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -20.545
tors. eta vs tors. theta energy: -21.259
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -331.672724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.672724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.024606 (E_RNA)
where:
Base-Base interactions energy: -228.645
where: short stacking energy: -96.131
Base-Backbone interact. energy: 1.317
local terms energy: -113.696089
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -15.566
tors. eta vs tors. theta energy: -21.841
Dist. restrs. and SS energy: 9.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -514.119845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.119845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.542033 (E_RNA)
where:
Base-Base interactions energy: -362.603
where: short stacking energy: -146.806
Base-Backbone interact. energy: -0.598
local terms energy: -152.461821
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -40.198
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -479.670082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.670082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.465542 (E_RNA)
where:
Base-Base interactions energy: -349.530
where: short stacking energy: -146.506
Base-Backbone interact. energy: -1.005
local terms energy: -140.995157
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -26.593
tors. eta vs tors. theta energy: -37.091
Dist. restrs. and SS energy: 9.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -507.374807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.374807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.810735 (E_RNA)
where:
Base-Base interactions energy: -366.628
where: short stacking energy: -156.817
Base-Backbone interact. energy: 3.584
local terms energy: -146.766827
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -46.381
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: 4, replica: 6
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -425.352983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.352983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.233456 (E_RNA)
where:
Base-Base interactions energy: -311.662
where: short stacking energy: -130.196
Base-Backbone interact. energy: -1.142
local terms energy: -119.429919
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -32.012
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: 5, replica: 2
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -438.470725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.470725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.035424 (E_RNA)
where:
Base-Base interactions energy: -314.109
where: short stacking energy: -129.120
Base-Backbone interact. energy: -0.256
local terms energy: -124.670279
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -31.636
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -30.148
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -383.126872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.126872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.529104 (E_RNA)
where:
Base-Base interactions energy: -262.230
where: short stacking energy: -111.152
Base-Backbone interact. energy: -0.696
local terms energy: -123.603130
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -22.078
flat angles C4'-P-C4' energy: -25.304
flat angles P-C4'-P energy: -16.688
tors. eta vs tors. theta energy: -30.562
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -336.280866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.280866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.602093 (E_RNA)
where:
Base-Base interactions energy: -241.272
where: short stacking energy: -96.869
Base-Backbone interact. energy: 0.345
local terms energy: -103.674573
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -14.187
tors. eta vs tors. theta energy: -16.029
Dist. restrs. and SS energy: 8.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -337.776531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.776531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.640153 (E_RNA)
where:
Base-Base interactions energy: -246.008
where: short stacking energy: -86.168
Base-Backbone interact. energy: -0.559
local terms energy: -93.073399
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -15.262
flat angles C4'-P-C4' energy: -17.963
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -20.179
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: 1, replica: 4
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -506.047766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.047766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.449275 (E_RNA)
where:
Base-Base interactions energy: -369.759
where: short stacking energy: -146.550
Base-Backbone interact. energy: 0.454
local terms energy: -138.143881
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -39.551
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -519.356726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.356726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.478435 (E_RNA)
where:
Base-Base interactions energy: -364.038
where: short stacking energy: -157.815
Base-Backbone interact. energy: -0.100
local terms energy: -158.340029
where:
bonds (distance) C4'-P energy: -31.233
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -478.906391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.906391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.054441 (E_RNA)
where:
Base-Base interactions energy: -341.858
where: short stacking energy: -138.369
Base-Backbone interact. energy: 0.759
local terms energy: -147.955910
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -39.599
Dist. restrs. and SS energy: 10.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -477.444327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.444327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.609134 (E_RNA)
where:
Base-Base interactions energy: -340.132
where: short stacking energy: -145.570
Base-Backbone interact. energy: -0.632
local terms energy: -136.845499
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -37.559
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -434.521751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.521751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.116688 (E_RNA)
where:
Base-Base interactions energy: -306.116
where: short stacking energy: -126.887
Base-Backbone interact. energy: 1.897
local terms energy: -133.896925
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -27.806
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -18.142
tors. eta vs tors. theta energy: -35.235
Dist. restrs. and SS energy: 3.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -392.630483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.630483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.653193 (E_RNA)
where:
Base-Base interactions energy: -270.636
where: short stacking energy: -104.349
Base-Backbone interact. energy: -0.866
local terms energy: -122.150849
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -24.332
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -331.138691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.138691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.410644 (E_RNA)
where:
Base-Base interactions energy: -241.216
where: short stacking energy: -82.558
Base-Backbone interact. energy: 3.274
local terms energy: -96.468409
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -6.267
tors. eta vs tors. theta energy: -13.537
Dist. restrs. and SS energy: 3.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -310.423939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.423939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.735193 (E_RNA)
where:
Base-Base interactions energy: -225.015
where: short stacking energy: -89.452
Base-Backbone interact. energy: -1.105
local terms energy: -90.615193
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -16.042
flat angles P-C4'-P energy: -12.254
tors. eta vs tors. theta energy: -19.037
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -533.674851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.674851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.922598 (E_RNA)
where:
Base-Base interactions energy: -376.692
where: short stacking energy: -153.061
Base-Backbone interact. energy: -0.461
local terms energy: -158.769815
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -45.895
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: 2, replica: 4
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -524.440435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.440435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.021629 (E_RNA)
where:
Base-Base interactions energy: -370.996
where: short stacking energy: -148.546
Base-Backbone interact. energy: 0.407
local terms energy: -155.431643
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -42.899
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: 3, replica: 2
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -484.351234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.351234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.499017 (E_RNA)
where:
Base-Base interactions energy: -351.706
where: short stacking energy: -140.547
Base-Backbone interact. energy: 0.507
local terms energy: -133.300364
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -27.171
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -36.532
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -464.374715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.374715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.183941 (E_RNA)
where:
Base-Base interactions energy: -333.107
where: short stacking energy: -136.632
Base-Backbone interact. energy: -1.027
local terms energy: -140.125540
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -36.495
Dist. restrs. and SS energy: 9.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -431.673288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.673288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.283078 (E_RNA)
where:
Base-Base interactions energy: -315.408
where: short stacking energy: -126.665
Base-Backbone interact. energy: 2.418
local terms energy: -121.293700
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -21.127
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -33.119
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: 3
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -408.505979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.505979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.059696 (E_RNA)
where:
Base-Base interactions energy: -285.895
where: short stacking energy: -119.110
Base-Backbone interact. energy: -0.528
local terms energy: -123.636624
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -25.627
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -338.466524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.466524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.514047 (E_RNA)
where:
Base-Base interactions energy: -236.565
where: short stacking energy: -99.908
Base-Backbone interact. energy: -0.846
local terms energy: -108.102597
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -18.375
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -22.380
Dist. restrs. and SS energy: 7.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -342.805235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.536846 (E_RNA)
where:
Base-Base interactions energy: -238.460
where: short stacking energy: -87.878
Base-Backbone interact. energy: -0.114
local terms energy: -107.963036
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -20.636
flat angles P-C4'-P energy: -13.113
tors. eta vs tors. theta energy: -22.327
Dist. restrs. and SS energy: 3.732 (S_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: 289
Temperature: 0.900000
Total energy: -534.515461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.515461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.982276 (E_RNA)
where:
Base-Base interactions energy: -376.273
where: short stacking energy: -158.713
Base-Backbone interact. energy: -0.181
local terms energy: -159.528359
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -44.280
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -504.534587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.534587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.660594 (E_RNA)
where:
Base-Base interactions energy: -364.339
where: short stacking energy: -150.159
Base-Backbone interact. energy: -0.569
local terms energy: -143.119566
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -482.078133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.078133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.184665 (E_RNA)
where:
Base-Base interactions energy: -353.068
where: short stacking energy: -140.432
Base-Backbone interact. energy: -0.032
local terms energy: -129.084049
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -25.416
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -34.153
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -472.519530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.519530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.561378 (E_RNA)
where:
Base-Base interactions energy: -361.170
where: short stacking energy: -151.175
Base-Backbone interact. energy: -0.694
local terms energy: -120.107303
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -24.317
flat angles P-C4'-P energy: -12.919
tors. eta vs tors. theta energy: -35.107
Dist. restrs. and SS energy: 9.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -401.845980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.845980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.593349 (E_RNA)
where:
Base-Base interactions energy: -288.236
where: short stacking energy: -118.478
Base-Backbone interact. energy: 5.421
local terms energy: -123.778127
where:
bonds (distance) C4'-P energy: -22.016
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -23.914
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -30.254
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -394.119177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.119177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.632041 (E_RNA)
where:
Base-Base interactions energy: -285.252
where: short stacking energy: -129.210
Base-Backbone interact. energy: 0.299
local terms energy: -116.679338
where:
bonds (distance) C4'-P energy: -24.909
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -13.354
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -31.376
Dist. restrs. and SS energy: 7.513 (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: 8
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -351.341237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.341237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.575186 (E_RNA)
where:
Base-Base interactions energy: -241.742
where: short stacking energy: -101.750
Base-Backbone interact. energy: 0.655
local terms energy: -114.488576
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -18.653
flat angles P-C4'-P energy: -15.488
tors. eta vs tors. theta energy: -28.203
Dist. restrs. and SS energy: 4.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -301.522717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.522717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.717555 (E_RNA)
where:
Base-Base interactions energy: -208.035
where: short stacking energy: -79.050
Base-Backbone interact. energy: -0.080
local terms energy: -94.602461
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -18.881
flat angles P-C4'-P energy: -10.282
tors. eta vs tors. theta energy: -13.861
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -524.512029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.512029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.707230 (E_RNA)
where:
Base-Base interactions energy: -377.983
where: short stacking energy: -158.577
Base-Backbone interact. energy: -0.033
local terms energy: -147.690767
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -21.721
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -46.323
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -507.257996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.257996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.424750 (E_RNA)
where:
Base-Base interactions energy: -369.915
where: short stacking energy: -153.073
Base-Backbone interact. energy: 0.602
local terms energy: -139.111443
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -43.568
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: 2
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -484.495397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.495397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.593785 (E_RNA)
where:
Base-Base interactions energy: -349.003
where: short stacking energy: -147.060
Base-Backbone interact. energy: -0.790
local terms energy: -134.801520
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -36.104
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -462.518981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.518981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.563390 (E_RNA)
where:
Base-Base interactions energy: -333.676
where: short stacking energy: -135.512
Base-Backbone interact. energy: -0.756
local terms energy: -140.131640
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -41.625
Dist. restrs. and SS energy: 12.044 (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: 3
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -399.469637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.469637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.108821 (E_RNA)
where:
Base-Base interactions energy: -285.486
where: short stacking energy: -121.473
Base-Backbone interact. energy: -0.640
local terms energy: -116.982975
where:
bonds (distance) C4'-P energy: -22.596
bonds (distance) P-C4' energy: -22.032
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: -29.583
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -390.946198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.946198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.191803 (E_RNA)
where:
Base-Base interactions energy: -271.077
where: short stacking energy: -104.114
Base-Backbone interact. energy: -0.737
local terms energy: -123.378586
where:
bonds (distance) C4'-P energy: -19.313
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -24.933
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -32.843
Dist. restrs. and SS energy: 4.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -305.985917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.985917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.639084 (E_RNA)
where:
Base-Base interactions energy: -218.744
where: short stacking energy: -90.269
Base-Backbone interact. energy: -1.020
local terms energy: -92.875002
where:
bonds (distance) C4'-P energy: -18.752
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -17.667
Dist. restrs. and SS energy: 6.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -345.738307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.738307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.207359 (E_RNA)
where:
Base-Base interactions energy: -254.672
where: short stacking energy: -101.140
Base-Backbone interact. energy: -0.629
local terms energy: -92.906414
where:
bonds (distance) C4'-P energy: -16.692
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -26.397
flat angles P-C4'-P energy: -6.846
tors. eta vs tors. theta energy: -19.441
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -527.289093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.289093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.814467 (E_RNA)
where:
Base-Base interactions energy: -373.990
where: short stacking energy: -154.394
Base-Backbone interact. energy: -0.057
local terms energy: -154.767186
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -43.903
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: 2
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -497.578760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.578760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.369240 (E_RNA)
where:
Base-Base interactions energy: -362.163
where: short stacking energy: -147.732
Base-Backbone interact. energy: -1.259
local terms energy: -134.947221
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -34.632
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: 3, replica: 4
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -478.825665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.603436 (E_RNA)
where:
Base-Base interactions energy: -339.629
where: short stacking energy: -145.689
Base-Backbone interact. energy: 1.243
local terms energy: -141.441528
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -39.165
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -459.975227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.975227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.853725 (E_RNA)
where:
Base-Base interactions energy: -335.805
where: short stacking energy: -136.133
Base-Backbone interact. energy: -0.483
local terms energy: -134.658775
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -24.685
flat angles P-C4'-P energy: -25.235
tors. eta vs tors. theta energy: -37.630
Dist. restrs. and SS energy: 10.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -392.509437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.509437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.508078 (E_RNA)
where:
Base-Base interactions energy: -274.227
where: short stacking energy: -103.133
Base-Backbone interact. energy: -1.836
local terms energy: -121.444894
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -26.340
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: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -365.651180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.651180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.019661 (E_RNA)
where:
Base-Base interactions energy: -264.624
where: short stacking energy: -109.951
Base-Backbone interact. energy: -0.802
local terms energy: -107.593587
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -11.730
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -27.070
Dist. restrs. and SS energy: 7.368 (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: 5
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -321.161309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.161309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.502061 (E_RNA)
where:
Base-Base interactions energy: -229.844
where: short stacking energy: -93.591
Base-Backbone interact. energy: 1.531
local terms energy: -103.556327
where:
bonds (distance) C4'-P energy: -14.192
bonds (distance) P-C4' energy: -24.064
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -19.220
Dist. restrs. and SS energy: 10.341 (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: 8
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -348.736027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.736027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.274719 (E_RNA)
where:
Base-Base interactions energy: -255.486
where: short stacking energy: -91.936
Base-Backbone interact. energy: -1.105
local terms energy: -92.683623
where:
bonds (distance) C4'-P energy: -19.275
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -19.458
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -15.460
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: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -530.354178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.354178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.732938 (E_RNA)
where:
Base-Base interactions energy: -386.762
where: short stacking energy: -153.979
Base-Backbone interact. energy: -0.426
local terms energy: -144.544571
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -493.709775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.709775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.371926 (E_RNA)
where:
Base-Base interactions energy: -349.560
where: short stacking energy: -146.187
Base-Backbone interact. energy: -0.702
local terms energy: -144.109644
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -28.888
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -37.735
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: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -471.314000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.314000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.442957 (E_RNA)
where:
Base-Base interactions energy: -341.139
where: short stacking energy: -133.528
Base-Backbone interact. energy: -0.390
local terms energy: -139.914036
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -38.221
Dist. restrs. and SS energy: 10.129 (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: 4
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -479.113591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.113591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.730856 (E_RNA)
where:
Base-Base interactions energy: -353.163
where: short stacking energy: -137.195
Base-Backbone interact. energy: -0.639
local terms energy: -126.929246
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -25.288
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -36.179
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: 6
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -364.261223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.261223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.140240 (E_RNA)
where:
Base-Base interactions energy: -248.110
where: short stacking energy: -102.688
Base-Backbone interact. energy: -0.131
local terms energy: -125.899777
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -27.836
Dist. restrs. and SS energy: 9.879 (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: 3
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -382.448710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.448710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.836122 (E_RNA)
where:
Base-Base interactions energy: -258.296
where: short stacking energy: -101.454
Base-Backbone interact. energy: 0.422
local terms energy: -127.962642
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -27.386
Dist. restrs. and SS energy: 3.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -383.849218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.849218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.437473 (E_RNA)
where:
Base-Base interactions energy: -273.121
where: short stacking energy: -112.139
Base-Backbone interact. energy: -0.537
local terms energy: -112.779323
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -21.275
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -26.030
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -299.219364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.219364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.820403 (E_RNA)
where:
Base-Base interactions energy: -205.232
where: short stacking energy: -90.490
Base-Backbone interact. energy: -0.205
local terms energy: -102.278697
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -19.458
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -22.595
Dist. restrs. and SS energy: 7.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -532.757418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.757418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.547510 (E_RNA)
where:
Base-Base interactions energy: -390.877
where: short stacking energy: -158.626
Base-Backbone interact. energy: -0.023
local terms energy: -143.647148
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -34.652
flat angles P-C4'-P energy: -26.460
tors. eta vs tors. theta energy: -41.098
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -496.624504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.624504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.084878 (E_RNA)
where:
Base-Base interactions energy: -364.858
where: short stacking energy: -151.405
Base-Backbone interact. energy: -0.658
local terms energy: -131.569224
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -35.259
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -476.302393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.302393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.652018 (E_RNA)
where:
Base-Base interactions energy: -337.239
where: short stacking energy: -137.958
Base-Backbone interact. energy: -1.234
local terms energy: -146.179376
where:
bonds (distance) C4'-P energy: -28.907
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -42.151
Dist. restrs. and SS energy: 8.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -491.663633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.663633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.741273 (E_RNA)
where:
Base-Base interactions energy: -353.043
where: short stacking energy: -142.594
Base-Backbone interact. energy: 0.051
local terms energy: -139.749154
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -33.008
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -409.556189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.556189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.322690 (E_RNA)
where:
Base-Base interactions energy: -282.454
where: short stacking energy: -125.662
Base-Backbone interact. energy: -0.218
local terms energy: -132.651082
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -30.278
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: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -387.304764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.304764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.805144 (E_RNA)
where:
Base-Base interactions energy: -279.484
where: short stacking energy: -106.165
Base-Backbone interact. energy: -0.740
local terms energy: -109.581485
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -23.656
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -368.064713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.064713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.821508 (E_RNA)
where:
Base-Base interactions energy: -258.489
where: short stacking energy: -101.919
Base-Backbone interact. energy: 2.026
local terms energy: -115.358842
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -13.912
tors. eta vs tors. theta energy: -26.457
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -317.568478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.568478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.742140 (E_RNA)
where:
Base-Base interactions energy: -218.982
where: short stacking energy: -91.158
Base-Backbone interact. energy: -0.517
local terms energy: -106.308170
where:
bonds (distance) C4'-P energy: -27.388
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -24.495
flat angles P-C4'-P energy: -15.505
tors. eta vs tors. theta energy: -13.417
Dist. restrs. and SS energy: 6.174 (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: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -529.325504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.325504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.538684 (E_RNA)
where:
Base-Base interactions energy: -381.454
where: short stacking energy: -157.978
Base-Backbone interact. energy: -0.393
local terms energy: -148.691783
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -18.197
tors. eta vs tors. theta energy: -42.347
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: 2
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -494.347312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.347312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.898656 (E_RNA)
where:
Base-Base interactions energy: -358.632
where: short stacking energy: -141.215
Base-Backbone interact. energy: -0.263
local terms energy: -136.003532
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -36.551
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -488.540164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.540164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.044885 (E_RNA)
where:
Base-Base interactions energy: -346.328
where: short stacking energy: -139.752
Base-Backbone interact. energy: -1.033
local terms energy: -144.649599
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -38.798
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -476.722103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.722103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.213601 (E_RNA)
where:
Base-Base interactions energy: -342.827
where: short stacking energy: -139.658
Base-Backbone interact. energy: -0.534
local terms energy: -141.852743
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -24.305
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -42.979
Dist. restrs. and SS energy: 8.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -381.082665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.082665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.655808 (E_RNA)
where:
Base-Base interactions energy: -279.242
where: short stacking energy: -106.675
Base-Backbone interact. energy: -0.346
local terms energy: -102.067071
where:
bonds (distance) C4'-P energy: -17.805
bonds (distance) P-C4' energy: -24.041
flat angles C4'-P-C4' energy: -26.011
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -17.209
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -395.681022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.681022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.316300 (E_RNA)
where:
Base-Base interactions energy: -278.924
where: short stacking energy: -121.684
Base-Backbone interact. energy: -0.232
local terms energy: -125.159948
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -28.262
Dist. restrs. and SS energy: 8.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -391.388494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.043227 (E_RNA)
where:
Base-Base interactions energy: -278.658
where: short stacking energy: -103.301
Base-Backbone interact. energy: -1.270
local terms energy: -113.115549
where:
bonds (distance) C4'-P energy: -20.399
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -22.687
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -22.556
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -340.653754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.653754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.535036 (E_RNA)
where:
Base-Base interactions energy: -256.058
where: short stacking energy: -107.340
Base-Backbone interact. energy: -0.158
local terms energy: -89.925090
where:
bonds (distance) C4'-P energy: -10.683
bonds (distance) P-C4' energy: -17.043
flat angles C4'-P-C4' energy: -24.321
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -23.275
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -523.730038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.730038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.106750 (E_RNA)
where:
Base-Base interactions energy: -372.946
where: short stacking energy: -161.838
Base-Backbone interact. energy: -0.552
local terms energy: -151.608782
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -43.589
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -482.439805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.439805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.861945 (E_RNA)
where:
Base-Base interactions energy: -345.436
where: short stacking energy: -144.259
Base-Backbone interact. energy: -0.010
local terms energy: -137.415189
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -27.454
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -38.653
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -480.276119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.276119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.032141 (E_RNA)
where:
Base-Base interactions energy: -348.277
where: short stacking energy: -140.876
Base-Backbone interact. energy: 0.413
local terms energy: -133.168605
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -40.716
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -469.231109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.231109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.122883 (E_RNA)
where:
Base-Base interactions energy: -340.755
where: short stacking energy: -138.861
Base-Backbone interact. energy: -0.140
local terms energy: -139.228143
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -23.683
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -42.878
Dist. restrs. and SS energy: 10.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -382.354700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.354700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.284067 (E_RNA)
where:
Base-Base interactions energy: -274.740
where: short stacking energy: -107.039
Base-Backbone interact. energy: 0.751
local terms energy: -111.295262
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -18.848
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: 6, replica: 3
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -389.974164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.974164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.673661 (E_RNA)
where:
Base-Base interactions energy: -272.479
where: short stacking energy: -112.807
Base-Backbone interact. energy: -0.337
local terms energy: -122.857485
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -21.864
flat angles P-C4'-P energy: -16.832
tors. eta vs tors. theta energy: -33.059
Dist. restrs. and SS energy: 5.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -346.973215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.973215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.989042 (E_RNA)
where:
Base-Base interactions energy: -240.128
where: short stacking energy: -92.827
Base-Backbone interact. energy: -0.394
local terms energy: -116.467485
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -23.130
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -10.025
tors. eta vs tors. theta energy: -28.433
Dist. restrs. and SS energy: 10.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -335.036832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.036832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.786203 (E_RNA)
where:
Base-Base interactions energy: -237.906
where: short stacking energy: -87.977
Base-Backbone interact. energy: -0.488
local terms energy: -102.540291
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -7.203
tors. eta vs tors. theta energy: -18.427
Dist. restrs. and SS energy: 3.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -518.788421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.788421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.905088 (E_RNA)
where:
Base-Base interactions energy: -371.817
where: short stacking energy: -156.330
Base-Backbone interact. energy: -0.020
local terms energy: -147.068689
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -42.696
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -507.875610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.875610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.363714 (E_RNA)
where:
Base-Base interactions energy: -364.477
where: short stacking energy: -149.328
Base-Backbone interact. energy: -0.062
local terms energy: -144.824410
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -22.175
tors. eta vs tors. theta energy: -40.232
Dist. restrs. and SS energy: 1.488 (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: 4
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -488.796198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.796198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.089865 (E_RNA)
where:
Base-Base interactions energy: -353.833
where: short stacking energy: -155.468
Base-Backbone interact. energy: -0.308
local terms energy: -136.239209
where:
bonds (distance) C4'-P energy: -18.495
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -38.358
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -476.212962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.212962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.537536 (E_RNA)
where:
Base-Base interactions energy: -348.594
where: short stacking energy: -137.684
Base-Backbone interact. energy: -0.580
local terms energy: -140.363880
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -24.432
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -41.337
Dist. restrs. and SS energy: 13.325 (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: 3
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -423.737072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.737072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.170566 (E_RNA)
where:
Base-Base interactions energy: -297.508
where: short stacking energy: -122.594
Base-Backbone interact. energy: -0.937
local terms energy: -127.725168
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -27.945
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -379.176670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.176670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.260929 (E_RNA)
where:
Base-Base interactions energy: -269.892
where: short stacking energy: -108.946
Base-Backbone interact. energy: -1.020
local terms energy: -111.348948
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -29.617
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -19.783
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -340.645818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.881124 (E_RNA)
where:
Base-Base interactions energy: -238.989
where: short stacking energy: -96.166
Base-Backbone interact. energy: -0.356
local terms energy: -113.536218
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -25.308
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -27.603
Dist. restrs. and SS energy: 12.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -322.180741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.180741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.367838 (E_RNA)
where:
Base-Base interactions energy: -238.904
where: short stacking energy: -96.390
Base-Backbone interact. energy: -0.576
local terms energy: -86.317402
where:
bonds (distance) C4'-P energy: -9.700
bonds (distance) P-C4' energy: -25.163
flat angles C4'-P-C4' energy: -23.160
flat angles P-C4'-P energy: -15.014
tors. eta vs tors. theta energy: -13.282
Dist. restrs. and SS energy: 3.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -513.068668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.068668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.414065 (E_RNA)
where:
Base-Base interactions energy: -376.164
where: short stacking energy: -156.078
Base-Backbone interact. energy: -0.246
local terms energy: -137.004144
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -44.449
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -497.206713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.206713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.326508 (E_RNA)
where:
Base-Base interactions energy: -354.201
where: short stacking energy: -139.703
Base-Backbone interact. energy: -0.433
local terms energy: -144.767595
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -33.467
flat angles C4'-P-C4' energy: -25.823
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -41.496
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -510.545664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.545664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.404611 (E_RNA)
where:
Base-Base interactions energy: -374.290
where: short stacking energy: -159.028
Base-Backbone interact. energy: -0.264
local terms energy: -137.850521
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -24.018
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -42.669
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: 7
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -450.947722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.262912 (E_RNA)
where:
Base-Base interactions energy: -331.518
where: short stacking energy: -137.166
Base-Backbone interact. energy: 5.263
local terms energy: -137.007651
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -37.751
Dist. restrs. and SS energy: 12.315 (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: 3
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -397.040983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.040983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.802743 (E_RNA)
where:
Base-Base interactions energy: -283.790
where: short stacking energy: -115.171
Base-Backbone interact. energy: -0.695
local terms energy: -117.318390
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -20.058
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -17.052
tors. eta vs tors. theta energy: -28.590
Dist. restrs. and SS energy: 4.762 (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: 6
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -352.069633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.069633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.637456 (E_RNA)
where:
Base-Base interactions energy: -242.114
where: short stacking energy: -87.467
Base-Backbone interact. energy: -0.392
local terms energy: -118.131482
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -22.919
Dist. restrs. and SS energy: 8.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -351.133371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.815451 (E_RNA)
where:
Base-Base interactions energy: -251.121
where: short stacking energy: -101.145
Base-Backbone interact. energy: -0.825
local terms energy: -102.869005
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -27.030
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -21.698
Dist. restrs. and SS energy: 3.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -300.280758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.280758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.121345 (E_RNA)
where:
Base-Base interactions energy: -204.831
where: short stacking energy: -81.967
Base-Backbone interact. energy: -1.261
local terms energy: -99.361091
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -14.472
tors. eta vs tors. theta energy: -21.345
Dist. restrs. and SS energy: 4.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -519.340829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.340829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.681221 (E_RNA)
where:
Base-Base interactions energy: -367.395
where: short stacking energy: -152.187
Base-Backbone interact. energy: -0.336
local terms energy: -151.950823
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -43.600
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -494.602388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.602388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.478557 (E_RNA)
where:
Base-Base interactions energy: -358.696
where: short stacking energy: -140.714
Base-Backbone interact. energy: -0.381
local terms energy: -137.911399
where:
bonds (distance) C4'-P energy: -23.830
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -40.550
Dist. restrs. and SS energy: 1.876 (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: 1
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -506.398482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.398482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.830943 (E_RNA)
where:
Base-Base interactions energy: -356.887
where: short stacking energy: -151.111
Base-Backbone interact. energy: -0.536
local terms energy: -150.408270
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -33.742
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -42.429
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: 4, replica: 7
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -453.821528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.821528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.454455 (E_RNA)
where:
Base-Base interactions energy: -332.108
where: short stacking energy: -126.438
Base-Backbone interact. energy: -0.506
local terms energy: -135.840067
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -27.800
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -34.957
Dist. restrs. and SS energy: 14.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -419.247005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.247005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.874140 (E_RNA)
where:
Base-Base interactions energy: -295.351
where: short stacking energy: -119.833
Base-Backbone interact. energy: -1.228
local terms energy: -124.295751
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -29.875
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -370.246621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.246621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.507966 (E_RNA)
where:
Base-Base interactions energy: -261.075
where: short stacking energy: -111.802
Base-Backbone interact. energy: 0.703
local terms energy: -119.135551
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -24.723
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -29.445
Dist. restrs. and SS energy: 9.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -364.338471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.338471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.111899 (E_RNA)
where:
Base-Base interactions energy: -269.118
where: short stacking energy: -99.846
Base-Backbone interact. energy: -0.382
local terms energy: -97.423105
where:
bonds (distance) C4'-P energy: -20.578
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -21.433
flat angles P-C4'-P energy: -11.015
tors. eta vs tors. theta energy: -22.245
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -293.466119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.466119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.477674 (E_RNA)
where:
Base-Base interactions energy: -223.632
where: short stacking energy: -88.546
Base-Backbone interact. energy: -1.520
local terms energy: -81.618914
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -25.000
flat angles C4'-P-C4' energy: -15.711
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -17.422
Dist. restrs. and SS energy: 13.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -514.197336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.197336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.955860 (E_RNA)
where:
Base-Base interactions energy: -354.173
where: short stacking energy: -149.749
Base-Backbone interact. energy: -0.032
local terms energy: -160.750353
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -34.820
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -43.458
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: 2, replica: 1
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -520.489331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.489331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.902147 (E_RNA)
where:
Base-Base interactions energy: -362.661
where: short stacking energy: -144.708
Base-Backbone interact. energy: -0.760
local terms energy: -158.480820
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -44.651
Dist. restrs. and SS energy: 1.413 (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: 4
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -487.716562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.716562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.728243 (E_RNA)
where:
Base-Base interactions energy: -351.168
where: short stacking energy: -146.224
Base-Backbone interact. energy: -0.897
local terms energy: -137.026294
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -25.725
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -40.041
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -408.505797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.505797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.406282 (E_RNA)
where:
Base-Base interactions energy: -280.845
where: short stacking energy: -108.561
Base-Backbone interact. energy: -2.511
local terms energy: -127.050802
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -30.073
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -25.280
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -449.423502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.423502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.649093 (E_RNA)
where:
Base-Base interactions energy: -322.076
where: short stacking energy: -134.727
Base-Backbone interact. energy: -1.419
local terms energy: -136.154358
where:
bonds (distance) C4'-P energy: -25.719
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -35.805
Dist. restrs. and SS energy: 10.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -353.524642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.524642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.635904 (E_RNA)
where:
Base-Base interactions energy: -248.371
where: short stacking energy: -94.785
Base-Backbone interact. energy: -0.134
local terms energy: -106.130892
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -24.937
flat angles P-C4'-P energy: -10.676
tors. eta vs tors. theta energy: -26.511
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: 7, replica: 6
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -336.528767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.528767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.611716 (E_RNA)
where:
Base-Base interactions energy: -243.897
where: short stacking energy: -98.843
Base-Backbone interact. energy: -0.164
local terms energy: -106.551575
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -19.516
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -24.065
Dist. restrs. and SS energy: 14.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -289.735834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.735834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.762826 (E_RNA)
where:
Base-Base interactions energy: -209.584
where: short stacking energy: -80.921
Base-Backbone interact. energy: -0.792
local terms energy: -86.387037
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -20.098
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -12.605
Dist. restrs. and SS energy: 7.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -512.366890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.366890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.939175 (E_RNA)
where:
Base-Base interactions energy: -369.805
where: short stacking energy: -152.106
Base-Backbone interact. energy: 0.410
local terms energy: -144.543541
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -44.979
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: 2, replica: 2
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -495.908981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.908981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.114732 (E_RNA)
where:
Base-Base interactions energy: -360.102
where: short stacking energy: -152.794
Base-Backbone interact. energy: -0.189
local terms energy: -136.823700
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -24.178
flat angles C4'-P-C4' energy: -26.423
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -487.631792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.631792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.420108 (E_RNA)
where:
Base-Base interactions energy: -344.262
where: short stacking energy: -140.292
Base-Backbone interact. energy: -0.425
local terms energy: -143.732505
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -34.435
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: 4, replica: 3
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -413.250772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.250772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.791409 (E_RNA)
where:
Base-Base interactions energy: -286.192
where: short stacking energy: -122.063
Base-Backbone interact. energy: -0.114
local terms energy: -128.485890
where:
bonds (distance) C4'-P energy: -27.097
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -30.570
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: 5, replica: 7
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -447.046195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.046195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.329589 (E_RNA)
where:
Base-Base interactions energy: -334.930
where: short stacking energy: -138.764
Base-Backbone interact. energy: 2.469
local terms energy: -122.868851
where:
bonds (distance) C4'-P energy: -31.816
bonds (distance) P-C4' energy: -20.363
flat angles C4'-P-C4' energy: -22.125
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -36.153
Dist. restrs. and SS energy: 8.283 (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: 8
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -363.174042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.174042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.142716 (E_RNA)
where:
Base-Base interactions energy: -265.899
where: short stacking energy: -108.524
Base-Backbone interact. energy: 0.522
local terms energy: -99.765905
where:
bonds (distance) C4'-P energy: -15.778
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -22.438
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -19.573
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -338.172177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.172177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.224339 (E_RNA)
where:
Base-Base interactions energy: -234.109
where: short stacking energy: -85.029
Base-Backbone interact. energy: -1.645
local terms energy: -108.470965
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -21.545
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -15.329
Dist. restrs. and SS energy: 6.052 (S_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: 300
Temperature: 1.350000
Total energy: -340.644174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.644174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.276530 (E_RNA)
where:
Base-Base interactions energy: -243.597
where: short stacking energy: -95.016
Base-Backbone interact. energy: 1.292
local terms energy: -113.971313
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -26.245
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -26.153
Dist. restrs. and SS energy: 15.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -510.400872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.290808 (E_RNA)
where:
Base-Base interactions energy: -376.931
where: short stacking energy: -157.257
Base-Backbone interact. energy: -0.930
local terms energy: -135.429605
where:
bonds (distance) C4'-P energy: -21.166
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -12.799
tors. eta vs tors. theta energy: -41.260
Dist. restrs. and SS energy: 2.890 (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: 4
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -493.533340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.901355 (E_RNA)
where:
Base-Base interactions energy: -346.878
where: short stacking energy: -138.434
Base-Backbone interact. energy: 0.172
local terms energy: -147.290777
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -38.055
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -490.702559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.702559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.277460 (E_RNA)
where:
Base-Base interactions energy: -363.366
where: short stacking energy: -157.106
Base-Backbone interact. energy: -0.004
local terms energy: -127.907389
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -24.856
flat angles P-C4'-P energy: -17.958
tors. eta vs tors. theta energy: -42.095
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -447.686591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.686591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.069759 (E_RNA)
where:
Base-Base interactions energy: -336.719
where: short stacking energy: -125.115
Base-Backbone interact. energy: 1.455
local terms energy: -120.806443
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -14.432
tors. eta vs tors. theta energy: -38.658
Dist. restrs. and SS energy: 8.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -393.766242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.766242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.622223 (E_RNA)
where:
Base-Base interactions energy: -275.565
where: short stacking energy: -106.004
Base-Backbone interact. energy: 0.681
local terms energy: -120.737530
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -21.164
flat angles P-C4'-P energy: -14.290
tors. eta vs tors. theta energy: -24.759
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -348.735384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.735384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.990366 (E_RNA)
where:
Base-Base interactions energy: -245.477
where: short stacking energy: -104.382
Base-Backbone interact. energy: -0.900
local terms energy: -110.613100
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -19.993
flat angles P-C4'-P energy: -17.653
tors. eta vs tors. theta energy: -19.178
Dist. restrs. and SS energy: 8.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -344.141948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.141948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.498110 (E_RNA)
where:
Base-Base interactions energy: -248.582
where: short stacking energy: -85.297
Base-Backbone interact. energy: -1.787
local terms energy: -97.130071
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -16.149
Dist. restrs. and SS energy: 3.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -345.020689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.020689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.777891 (E_RNA)
where:
Base-Base interactions energy: -261.710
where: short stacking energy: -96.786
Base-Backbone interact. energy: 1.453
local terms energy: -95.521184
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -11.616
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -22.277
Dist. restrs. and SS energy: 10.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -515.547951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.547951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.137640 (E_RNA)
where:
Base-Base interactions energy: -366.643
where: short stacking energy: -148.119
Base-Backbone interact. energy: -0.023
local terms energy: -150.471430
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -41.887
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: 2, replica: 4
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -484.914782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.914782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.950681 (E_RNA)
where:
Base-Base interactions energy: -341.915
where: short stacking energy: -144.273
Base-Backbone interact. energy: 0.321
local terms energy: -144.357302
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -26.869
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -37.795
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -488.597458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.597458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.207752 (E_RNA)
where:
Base-Base interactions energy: -342.469
where: short stacking energy: -139.000
Base-Backbone interact. energy: -0.559
local terms energy: -146.180339
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -40.252
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -458.512871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.512871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.350408 (E_RNA)
where:
Base-Base interactions energy: -332.738
where: short stacking energy: -140.207
Base-Backbone interact. energy: -0.608
local terms energy: -136.004677
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -36.019
Dist. restrs. and SS energy: 10.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -409.577395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.577395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.188693 (E_RNA)
where:
Base-Base interactions energy: -296.991
where: short stacking energy: -114.248
Base-Backbone interact. energy: 0.468
local terms energy: -114.665494
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -24.390
flat angles P-C4'-P energy: -19.298
tors. eta vs tors. theta energy: -24.667
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -369.634294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.634294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.543672 (E_RNA)
where:
Base-Base interactions energy: -261.725
where: short stacking energy: -105.582
Base-Backbone interact. energy: -0.925
local terms energy: -113.205759
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -24.167
Dist. restrs. and SS energy: 5.909 (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: 8
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -347.179614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.179614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.192809 (E_RNA)
where:
Base-Base interactions energy: -252.622
where: short stacking energy: -93.872
Base-Backbone interact. energy: -0.921
local terms energy: -98.650420
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -17.588
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -16.825
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: 6
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -349.241540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.241540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.007689 (E_RNA)
where:
Base-Base interactions energy: -249.255
where: short stacking energy: -97.859
Base-Backbone interact. energy: 2.701
local terms energy: -112.453829
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -25.376
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -32.768
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: 1
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -525.564725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.564725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.856971 (E_RNA)
where:
Base-Base interactions energy: -368.884
where: short stacking energy: -155.728
Base-Backbone interact. energy: -0.036
local terms energy: -157.937207
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -32.774
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -44.612
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: 2, replica: 2
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -504.091059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.091059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.182521 (E_RNA)
where:
Base-Base interactions energy: -345.312
where: short stacking energy: -137.509
Base-Backbone interact. energy: -0.791
local terms energy: -159.079457
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -40.233
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -479.892278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.892278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.490188 (E_RNA)
where:
Base-Base interactions energy: -347.087
where: short stacking energy: -142.125
Base-Backbone interact. energy: -0.109
local terms energy: -135.293983
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -37.038
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -474.131168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.131168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.340364 (E_RNA)
where:
Base-Base interactions energy: -336.577
where: short stacking energy: -134.785
Base-Backbone interact. energy: -0.868
local terms energy: -145.895131
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -40.814
Dist. restrs. and SS energy: 9.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -404.886697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.886697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.901618 (E_RNA)
where:
Base-Base interactions energy: -278.168
where: short stacking energy: -115.441
Base-Backbone interact. energy: -0.671
local terms energy: -128.062708
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -21.392
flat angles C4'-P-C4' energy: -28.592
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -29.351
Dist. restrs. and SS energy: 2.015 (S_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: 303
Temperature: 1.221429
Total energy: -372.704770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.704770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.961249 (E_RNA)
where:
Base-Base interactions energy: -265.321
where: short stacking energy: -101.115
Base-Backbone interact. energy: -0.723
local terms energy: -109.011419
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -24.024
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -22.301
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -349.584395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.584395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.462613 (E_RNA)
where:
Base-Base interactions energy: -253.530
where: short stacking energy: -105.639
Base-Backbone interact. energy: -0.638
local terms energy: -101.294096
where:
bonds (distance) C4'-P energy: -14.871
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -21.426
Dist. restrs. and SS energy: 5.878 (S_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: 303
Temperature: 1.350000
Total energy: -346.176686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.176686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.404469 (E_RNA)
where:
Base-Base interactions energy: -248.050
where: short stacking energy: -99.274
Base-Backbone interact. energy: 0.553
local terms energy: -107.906994
where:
bonds (distance) C4'-P energy: -21.290
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -8.254
tors. eta vs tors. theta energy: -26.206
Dist. restrs. and SS energy: 9.228 (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: 1
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -523.989328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.989328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.460464 (E_RNA)
where:
Base-Base interactions energy: -372.987
where: short stacking energy: -153.102
Base-Backbone interact. energy: -0.253
local terms energy: -152.220220
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -42.345
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: 2
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -503.694267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.694267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.677728 (E_RNA)
where:
Base-Base interactions energy: -354.581
where: short stacking energy: -148.931
Base-Backbone interact. energy: -0.118
local terms energy: -149.978553
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -40.680
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -483.537204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.537204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.047778 (E_RNA)
where:
Base-Base interactions energy: -356.554
where: short stacking energy: -139.204
Base-Backbone interact. energy: -1.388
local terms energy: -127.105715
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -25.626
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -32.766
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -479.375618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.375618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.191530 (E_RNA)
where:
Base-Base interactions energy: -356.178
where: short stacking energy: -135.273
Base-Backbone interact. energy: -0.813
local terms energy: -131.200229
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -39.549
Dist. restrs. and SS energy: 8.816 (S_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: 304
Temperature: 1.157143
Total energy: -383.892327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.892327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.764067 (E_RNA)
where:
Base-Base interactions energy: -269.657
where: short stacking energy: -101.775
Base-Backbone interact. energy: -1.470
local terms energy: -115.637814
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -22.424
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -21.866
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -398.092108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.092108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.811297 (E_RNA)
where:
Base-Base interactions energy: -271.469
where: short stacking energy: -114.732
Base-Backbone interact. energy: -0.543
local terms energy: -127.799856
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -32.181
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: 8
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -380.969036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.969036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.257940 (E_RNA)
where:
Base-Base interactions energy: -265.306
where: short stacking energy: -109.059
Base-Backbone interact. energy: -1.467
local terms energy: -115.484454
where:
bonds (distance) C4'-P energy: -32.952
bonds (distance) P-C4' energy: -20.618
flat angles C4'-P-C4' energy: -23.986
flat angles P-C4'-P energy: -15.128
tors. eta vs tors. theta energy: -22.800
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: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -368.372866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.372866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.096565 (E_RNA)
where:
Base-Base interactions energy: -267.508
where: short stacking energy: -99.056
Base-Backbone interact. energy: 1.581
local terms energy: -108.169604
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -23.071
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -25.972
Dist. restrs. and SS energy: 5.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -526.723190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.723190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.185113 (E_RNA)
where:
Base-Base interactions energy: -378.643
where: short stacking energy: -158.697
Base-Backbone interact. energy: -0.005
local terms energy: -149.536763
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 1.462 (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: 2
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -506.903957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.903957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.651219 (E_RNA)
where:
Base-Base interactions energy: -367.681
where: short stacking energy: -153.347
Base-Backbone interact. energy: -0.068
local terms energy: -139.902062
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -24.227
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -39.109
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -481.150429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.150429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.049695 (E_RNA)
where:
Base-Base interactions energy: -338.663
where: short stacking energy: -133.275
Base-Backbone interact. energy: -0.601
local terms energy: -143.785664
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -36.915
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: 4, replica: 7
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -478.847420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.847420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.826488 (E_RNA)
where:
Base-Base interactions energy: -349.095
where: short stacking energy: -136.879
Base-Backbone interact. energy: -0.582
local terms energy: -139.148714
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -41.093
Dist. restrs. and SS energy: 9.979 (S_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: 305
Temperature: 1.157143
Total energy: -370.377473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.740628 (E_RNA)
where:
Base-Base interactions energy: -251.439
where: short stacking energy: -92.167
Base-Backbone interact. energy: -0.887
local terms energy: -120.414540
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -18.553
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: 6, replica: 3
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -395.532427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.532427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.830665 (E_RNA)
where:
Base-Base interactions energy: -279.914
where: short stacking energy: -109.721
Base-Backbone interact. energy: -0.946
local terms energy: -122.970333
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -26.769
Dist. restrs. and SS energy: 8.298 (S_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: 305
Temperature: 1.285714
Total energy: -348.678107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.678107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.762044 (E_RNA)
where:
Base-Base interactions energy: -261.327
where: short stacking energy: -99.160
Base-Backbone interact. energy: 2.226
local terms energy: -95.743507
where:
bonds (distance) C4'-P energy: -20.703
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -19.902
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -20.462
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -311.346953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.346953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.076183 (E_RNA)
where:
Base-Base interactions energy: -213.331
where: short stacking energy: -91.145
Base-Backbone interact. energy: 0.234
local terms energy: -107.978620
where:
bonds (distance) C4'-P energy: -17.635
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -23.990
Dist. restrs. and SS energy: 9.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -524.334190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.334190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.939736 (E_RNA)
where:
Base-Base interactions energy: -384.320
where: short stacking energy: -162.485
Base-Backbone interact. energy: -0.005
local terms energy: -141.614580
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -46.679
Dist. restrs. and SS energy: 1.606 (S_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: 306
Temperature: 0.964286
Total energy: -498.444990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.444990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.414279 (E_RNA)
where:
Base-Base interactions energy: -351.827
where: short stacking energy: -146.327
Base-Backbone interact. energy: -0.008
local terms energy: -147.579539
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -45.643
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -488.355218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.355218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.620381 (E_RNA)
where:
Base-Base interactions energy: -369.037
where: short stacking energy: -146.224
Base-Backbone interact. energy: -0.252
local terms energy: -127.331891
where:
bonds (distance) C4'-P energy: -20.074
bonds (distance) P-C4' energy: -17.865
flat angles C4'-P-C4' energy: -27.813
flat angles P-C4'-P energy: -18.162
tors. eta vs tors. theta energy: -43.417
Dist. restrs. and SS energy: 8.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -472.936445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.936445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.540061 (E_RNA)
where:
Base-Base interactions energy: -324.862
where: short stacking energy: -134.794
Base-Backbone interact. energy: -0.305
local terms energy: -149.372695
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -32.436
flat angles C4'-P-C4' energy: -26.789
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -41.984
Dist. restrs. and SS energy: 1.604 (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: 3
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -406.430517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.430517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.577369 (E_RNA)
where:
Base-Base interactions energy: -297.489
where: short stacking energy: -117.219
Base-Backbone interact. energy: -0.960
local terms energy: -114.128795
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -28.906
Dist. restrs. and SS energy: 6.147 (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: 306
Temperature: 1.221429
Total energy: -372.706864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.706864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.612235 (E_RNA)
where:
Base-Base interactions energy: -266.491
where: short stacking energy: -103.659
Base-Backbone interact. energy: -1.325
local terms energy: -112.796030
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -20.035
Dist. restrs. and SS energy: 7.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -349.744985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.744985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.149122 (E_RNA)
where:
Base-Base interactions energy: -260.218
where: short stacking energy: -102.265
Base-Backbone interact. energy: 1.388
local terms energy: -95.319579
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -19.267
flat angles P-C4'-P energy: -9.809
tors. eta vs tors. theta energy: -21.301
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: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -311.477678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.477678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.753976 (E_RNA)
where:
Base-Base interactions energy: -208.742
where: short stacking energy: -91.195
Base-Backbone interact. energy: -1.061
local terms energy: -111.951372
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -26.649
flat angles C4'-P-C4' energy: -22.149
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -22.549
Dist. restrs. and SS energy: 10.276 (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: 307
Temperature: 0.900000
Total energy: -521.045114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.045114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.099166 (E_RNA)
where:
Base-Base interactions energy: -373.739
where: short stacking energy: -155.708
Base-Backbone interact. energy: -0.013
local terms energy: -148.347164
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -43.745
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: 7
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -487.885353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.885353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.145584 (E_RNA)
where:
Base-Base interactions energy: -353.815
where: short stacking energy: -140.994
Base-Backbone interact. energy: -0.121
local terms energy: -144.209406
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -42.306
Dist. restrs. and SS energy: 10.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -483.427541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.427541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.395738 (E_RNA)
where:
Base-Base interactions energy: -338.965
where: short stacking energy: -148.268
Base-Backbone interact. energy: -0.488
local terms energy: -144.942647
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -34.003
flat angles P-C4'-P energy: -20.589
tors. eta vs tors. theta energy: -41.169
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -416.290628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.290628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.630515 (E_RNA)
where:
Base-Base interactions energy: -295.894
where: short stacking energy: -124.508
Base-Backbone interact. energy: -0.749
local terms energy: -120.987490
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -27.636
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: 4
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -462.044081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.110847 (E_RNA)
where:
Base-Base interactions energy: -328.457
where: short stacking energy: -130.224
Base-Backbone interact. energy: -0.468
local terms energy: -135.185611
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -39.350
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: 6, replica: 8
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -348.530328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.530328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.378397 (E_RNA)
where:
Base-Base interactions energy: -245.276
where: short stacking energy: -94.873
Base-Backbone interact. energy: 4.064
local terms energy: -108.165825
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -26.161
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -15.409
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -355.274493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.274493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.436814 (E_RNA)
where:
Base-Base interactions energy: -247.272
where: short stacking energy: -95.814
Base-Backbone interact. energy: -0.295
local terms energy: -115.870536
where:
bonds (distance) C4'-P energy: -31.058
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -22.000
flat angles P-C4'-P energy: -14.735
tors. eta vs tors. theta energy: -25.534
Dist. restrs. and SS energy: 8.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -314.430633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.950462 (E_RNA)
where:
Base-Base interactions energy: -219.081
where: short stacking energy: -90.294
Base-Backbone interact. energy: 0.427
local terms energy: -105.297016
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -25.048
flat angles P-C4'-P energy: -10.375
tors. eta vs tors. theta energy: -19.073
Dist. restrs. and SS energy: 9.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -505.167277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.167277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.633979 (E_RNA)
where:
Base-Base interactions energy: -366.803
where: short stacking energy: -148.679
Base-Backbone interact. energy: -0.131
local terms energy: -148.699863
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -42.355
Dist. restrs. and SS energy: 10.467 (S_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: 308
Temperature: 0.964286
Total energy: -519.572016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.572016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.113271 (E_RNA)
where:
Base-Base interactions energy: -382.019
where: short stacking energy: -156.719
Base-Backbone interact. energy: -0.967
local terms energy: -138.126781
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -16.315
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -44.018
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: 2
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -494.582389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.582389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.670961 (E_RNA)
where:
Base-Base interactions energy: -347.912
where: short stacking energy: -140.651
Base-Backbone interact. energy: -1.117
local terms energy: -145.642047
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -42.039
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -411.470119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.470119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.007163 (E_RNA)
where:
Base-Base interactions energy: -298.015
where: short stacking energy: -121.167
Base-Backbone interact. energy: 0.310
local terms energy: -115.302157
where:
bonds (distance) C4'-P energy: -23.136
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -23.674
flat angles P-C4'-P energy: -9.863
tors. eta vs tors. theta energy: -29.192
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: 5, replica: 4
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -474.657197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.657197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.706381 (E_RNA)
where:
Base-Base interactions energy: -340.337
where: short stacking energy: -135.328
Base-Backbone interact. energy: 1.077
local terms energy: -136.446478
where:
bonds (distance) C4'-P energy: -21.174
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -34.338
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: 6, replica: 8
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -363.891107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.891107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.725195 (E_RNA)
where:
Base-Base interactions energy: -259.791
where: short stacking energy: -94.306
Base-Backbone interact. energy: -0.807
local terms energy: -110.127279
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -31.727
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -18.977
tors. eta vs tors. theta energy: -17.716
Dist. restrs. and SS energy: 6.834 (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: 5
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -349.233562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.233562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.202138 (E_RNA)
where:
Base-Base interactions energy: -238.548
where: short stacking energy: -92.894
Base-Backbone interact. energy: -0.883
local terms energy: -114.771088
where:
bonds (distance) C4'-P energy: -21.228
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -23.583
flat angles P-C4'-P energy: -17.658
tors. eta vs tors. theta energy: -29.156
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -324.126426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.126426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.631319 (E_RNA)
where:
Base-Base interactions energy: -237.965
where: short stacking energy: -83.877
Base-Backbone interact. energy: 1.229
local terms energy: -93.895282
where:
bonds (distance) C4'-P energy: -20.922
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -19.458
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -18.819
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -511.474450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.474450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.751203 (E_RNA)
where:
Base-Base interactions energy: -374.648
where: short stacking energy: -153.621
Base-Backbone interact. energy: -0.351
local terms energy: -146.752813
where:
bonds (distance) C4'-P energy: -23.865
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -27.666
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -44.804
Dist. restrs. and SS energy: 10.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -507.255219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.255219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.624521 (E_RNA)
where:
Base-Base interactions energy: -365.293
where: short stacking energy: -155.083
Base-Backbone interact. energy: -0.458
local terms energy: -142.873424
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -32.739
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -487.593694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.593694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.912423 (E_RNA)
where:
Base-Base interactions energy: -347.297
where: short stacking energy: -141.850
Base-Backbone interact. energy: -0.062
local terms energy: -140.554065
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -39.947
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -471.904411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.904411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.490354 (E_RNA)
where:
Base-Base interactions energy: -350.466
where: short stacking energy: -139.611
Base-Backbone interact. energy: -0.448
local terms energy: -125.576990
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -29.798
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -32.106
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: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -409.028859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.028859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.148178 (E_RNA)
where:
Base-Base interactions energy: -280.944
where: short stacking energy: -128.160
Base-Backbone interact. energy: -0.501
local terms energy: -129.703285
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -30.739
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -386.693161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.831268 (E_RNA)
where:
Base-Base interactions energy: -283.955
where: short stacking energy: -102.844
Base-Backbone interact. energy: -0.965
local terms energy: -106.911125
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -23.692
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -18.850
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: 7, replica: 5
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -324.135056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.135056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.897195 (E_RNA)
where:
Base-Base interactions energy: -237.757
where: short stacking energy: -90.330
Base-Backbone interact. energy: -0.167
local terms energy: -93.973175
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -22.907
flat angles C4'-P-C4' energy: -21.706
flat angles P-C4'-P energy: -17.815
tors. eta vs tors. theta energy: -13.623
Dist. restrs. and SS energy: 7.762 (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: 6
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -346.482698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.482698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.924285 (E_RNA)
where:
Base-Base interactions energy: -244.193
where: short stacking energy: -110.945
Base-Backbone interact. energy: -1.105
local terms energy: -114.626638
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -27.737
Dist. restrs. and SS energy: 13.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -521.837708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.837708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.892750 (E_RNA)
where:
Base-Base interactions energy: -372.023
where: short stacking energy: -151.277
Base-Backbone interact. energy: -0.026
local terms energy: -151.844117
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -44.334
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: 310
Temperature: 0.964286
Total energy: -489.680016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.680016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.291851 (E_RNA)
where:
Base-Base interactions energy: -364.159
where: short stacking energy: -142.671
Base-Backbone interact. energy: -0.300
local terms energy: -134.832663
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -26.728
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -39.867
Dist. restrs. and SS energy: 9.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -484.100712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.100712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.279370 (E_RNA)
where:
Base-Base interactions energy: -345.869
where: short stacking energy: -139.326
Base-Backbone interact. energy: -0.018
local terms energy: -138.393102
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -21.370
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -40.620
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -428.631119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.585948 (E_RNA)
where:
Base-Base interactions energy: -318.356
where: short stacking energy: -115.827
Base-Backbone interact. energy: -0.498
local terms energy: -111.731726
where:
bonds (distance) C4'-P energy: -17.511
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -12.272
tors. eta vs tors. theta energy: -31.169
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -367.130024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.130024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.043461 (E_RNA)
where:
Base-Base interactions energy: -252.427
where: short stacking energy: -98.137
Base-Backbone interact. energy: -0.819
local terms energy: -121.797444
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -25.137
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -24.248
Dist. restrs. and SS energy: 7.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -406.695007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.695007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.612783 (E_RNA)
where:
Base-Base interactions energy: -294.732
where: short stacking energy: -115.122
Base-Backbone interact. energy: 1.324
local terms energy: -115.204865
where:
bonds (distance) C4'-P energy: -14.228
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -23.575
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -30.641
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -369.063525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.063525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.440503 (E_RNA)
where:
Base-Base interactions energy: -258.083
where: short stacking energy: -107.474
Base-Backbone interact. energy: 0.179
local terms energy: -122.536094
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -24.066
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -26.670
Dist. restrs. and SS energy: 11.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -312.608811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.608811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.493197 (E_RNA)
where:
Base-Base interactions energy: -223.252
where: short stacking energy: -91.363
Base-Backbone interact. energy: 1.158
local terms energy: -101.399590
where:
bonds (distance) C4'-P energy: -21.769
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -17.094
Dist. restrs. and SS energy: 10.884 (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: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -518.530545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.530545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.644965 (E_RNA)
where:
Base-Base interactions energy: -366.452
where: short stacking energy: -153.893
Base-Backbone interact. energy: -0.275
local terms energy: -153.918056
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -43.462
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -498.725388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.725388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.659148 (E_RNA)
where:
Base-Base interactions energy: -359.624
where: short stacking energy: -148.516
Base-Backbone interact. energy: -0.787
local terms energy: -149.248432
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -31.860
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -42.041
Dist. restrs. and SS energy: 10.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -469.228966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.617909 (E_RNA)
where:
Base-Base interactions energy: -335.371
where: short stacking energy: -142.870
Base-Backbone interact. energy: -0.791
local terms energy: -133.456133
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -38.260
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -447.394306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.394306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.679885 (E_RNA)
where:
Base-Base interactions energy: -319.757
where: short stacking energy: -126.710
Base-Backbone interact. energy: -0.891
local terms energy: -128.031669
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -32.499
Dist. restrs. and SS energy: 1.286 (S_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: 311
Temperature: 1.157143
Total energy: -339.561306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.561306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.001850 (E_RNA)
where:
Base-Base interactions energy: -237.310
where: short stacking energy: -99.067
Base-Backbone interact. energy: -1.223
local terms energy: -105.468564
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -24.012
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -18.464
Dist. restrs. and SS energy: 4.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -395.459227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.459227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.291336 (E_RNA)
where:
Base-Base interactions energy: -295.671
where: short stacking energy: -122.774
Base-Backbone interact. energy: 1.052
local terms energy: -111.672821
where:
bonds (distance) C4'-P energy: -22.060
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -32.489
Dist. restrs. and SS energy: 10.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -364.570383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.570383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.081326 (E_RNA)
where:
Base-Base interactions energy: -263.164
where: short stacking energy: -103.087
Base-Backbone interact. energy: -1.052
local terms energy: -102.864834
where:
bonds (distance) C4'-P energy: -17.722
bonds (distance) P-C4' energy: -17.907
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -14.530
tors. eta vs tors. theta energy: -25.955
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: 8, replica: 5
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -331.402893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.402893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.812990 (E_RNA)
where:
Base-Base interactions energy: -235.922
where: short stacking energy: -89.422
Base-Backbone interact. energy: 1.325
local terms energy: -103.215798
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -23.561
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -16.269
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -527.325130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.325130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.705464 (E_RNA)
where:
Base-Base interactions energy: -371.877
where: short stacking energy: -154.418
Base-Backbone interact. energy: -0.293
local terms energy: -156.536171
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -34.579
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -44.436
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -498.473111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.473111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.680023 (E_RNA)
where:
Base-Base interactions energy: -362.357
where: short stacking energy: -144.402
Base-Backbone interact. energy: -0.384
local terms energy: -144.939141
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -25.265
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -41.139
Dist. restrs. and SS energy: 9.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -494.252740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.252740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.883421 (E_RNA)
where:
Base-Base interactions energy: -360.782
where: short stacking energy: -149.503
Base-Backbone interact. energy: -0.059
local terms energy: -136.042470
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -21.396
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -16.721
tors. eta vs tors. theta energy: -41.373
Dist. restrs. and SS energy: 2.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -433.690224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.690224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.813555 (E_RNA)
where:
Base-Base interactions energy: -319.980
where: short stacking energy: -125.448
Base-Backbone interact. energy: -0.721
local terms energy: -118.112383
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -26.669
Dist. restrs. and SS energy: 5.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -397.202987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.202987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.854388 (E_RNA)
where:
Base-Base interactions energy: -275.542
where: short stacking energy: -115.777
Base-Backbone interact. energy: -0.349
local terms energy: -130.963134
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -32.773
Dist. restrs. and SS energy: 9.651 (S_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: 312
Temperature: 1.221429
Total energy: -341.199579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.737060 (E_RNA)
where:
Base-Base interactions energy: -240.347
where: short stacking energy: -89.740
Base-Backbone interact. energy: 0.486
local terms energy: -106.876117
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -15.948
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -365.076104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.076104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.922252 (E_RNA)
where:
Base-Base interactions energy: -252.850
where: short stacking energy: -98.211
Base-Backbone interact. energy: 0.246
local terms energy: -118.318977
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -23.519
Dist. restrs. and SS energy: 5.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -337.539729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.065584 (E_RNA)
where:
Base-Base interactions energy: -242.340
where: short stacking energy: -98.802
Base-Backbone interact. energy: -0.808
local terms energy: -99.917255
where:
bonds (distance) C4'-P energy: -17.077
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -18.941
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: 1
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -527.466151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.466151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.256412 (E_RNA)
where:
Base-Base interactions energy: -379.840
where: short stacking energy: -155.187
Base-Backbone interact. energy: -0.012
local terms energy: -148.404157
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -23.061
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -43.161
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -498.091302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.140758 (E_RNA)
where:
Base-Base interactions energy: -366.134
where: short stacking energy: -141.904
Base-Backbone interact. energy: -0.367
local terms energy: -140.640595
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -26.078
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -41.419
Dist. restrs. and SS energy: 9.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -489.459165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.459165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.423201 (E_RNA)
where:
Base-Base interactions energy: -358.674
where: short stacking energy: -144.890
Base-Backbone interact. energy: -0.029
local terms energy: -132.720212
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -14.848
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -42.736
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: 4, replica: 4
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -450.792203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.792203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.011797 (E_RNA)
where:
Base-Base interactions energy: -329.823
where: short stacking energy: -134.345
Base-Backbone interact. energy: 0.861
local terms energy: -123.049714
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -10.245
tors. eta vs tors. theta energy: -30.905
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -390.380441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.380441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.440632 (E_RNA)
where:
Base-Base interactions energy: -284.949
where: short stacking energy: -118.290
Base-Backbone interact. energy: -0.400
local terms energy: -117.091593
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -20.921
flat angles C4'-P-C4' energy: -18.048
flat angles P-C4'-P energy: -13.024
tors. eta vs tors. theta energy: -41.990
Dist. restrs. and SS energy: 12.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -373.033664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.033664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.734037 (E_RNA)
where:
Base-Base interactions energy: -271.069
where: short stacking energy: -105.369
Base-Backbone interact. energy: 0.238
local terms energy: -105.903294
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -21.632
flat angles C4'-P-C4' energy: -22.037
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -20.435
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: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -342.542578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.542578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.671227 (E_RNA)
where:
Base-Base interactions energy: -241.550
where: short stacking energy: -91.948
Base-Backbone interact. energy: 0.901
local terms energy: -106.021954
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -23.700
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -18.658
Dist. restrs. and SS energy: 4.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -325.938489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.938489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.066200 (E_RNA)
where:
Base-Base interactions energy: -238.658
where: short stacking energy: -88.335
Base-Backbone interact. energy: 1.744
local terms energy: -91.152146
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -16.674
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -530.189213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.189213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.212159 (E_RNA)
where:
Base-Base interactions energy: -376.690
where: short stacking energy: -158.867
Base-Backbone interact. energy: -0.001
local terms energy: -154.522100
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -45.957
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -494.190654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.190654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.596782 (E_RNA)
where:
Base-Base interactions energy: -359.760
where: short stacking energy: -147.103
Base-Backbone interact. energy: -0.459
local terms energy: -145.504575
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -16.925
tors. eta vs tors. theta energy: -41.678
Dist. restrs. and SS energy: 10.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -478.526320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.526320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.741960 (E_RNA)
where:
Base-Base interactions energy: -340.892
where: short stacking energy: -131.142
Base-Backbone interact. energy: -0.132
local terms energy: -138.717741
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -38.242
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -488.674303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.674303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.814680 (E_RNA)
where:
Base-Base interactions energy: -345.022
where: short stacking energy: -146.169
Base-Backbone interact. energy: -0.356
local terms energy: -146.436739
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -29.246
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -42.835
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: 5, replica: 3
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -405.199032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.199032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.955787 (E_RNA)
where:
Base-Base interactions energy: -290.734
where: short stacking energy: -123.099
Base-Backbone interact. energy: -0.426
local terms energy: -118.795923
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -33.259
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: 314
Temperature: 1.221429
Total energy: -402.846656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.846656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.973533 (E_RNA)
where:
Base-Base interactions energy: -290.005
where: short stacking energy: -125.098
Base-Backbone interact. energy: -0.219
local terms energy: -116.749196
where:
bonds (distance) C4'-P energy: -12.463
bonds (distance) P-C4' energy: -21.548
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -32.996
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: 7, replica: 8
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -327.140045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.140045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.525699 (E_RNA)
where:
Base-Base interactions energy: -223.606
where: short stacking energy: -93.975
Base-Backbone interact. energy: -0.436
local terms energy: -109.804101
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -16.025
tors. eta vs tors. theta energy: -21.774
Dist. restrs. and SS energy: 6.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -316.044507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.044507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.209077 (E_RNA)
where:
Base-Base interactions energy: -216.711
where: short stacking energy: -78.418
Base-Backbone interact. energy: 1.130
local terms energy: -106.628394
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -26.234
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -14.630
Dist. restrs. and SS energy: 6.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -524.874988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.874988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.118013 (E_RNA)
where:
Base-Base interactions energy: -365.506
where: short stacking energy: -154.614
Base-Backbone interact. energy: -0.015
local terms energy: -160.597754
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -26.520
tors. eta vs tors. theta energy: -43.119
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -472.627692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.627692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.137971 (E_RNA)
where:
Base-Base interactions energy: -341.133
where: short stacking energy: -126.251
Base-Backbone interact. energy: -0.949
local terms energy: -132.055629
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -37.365
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: 3, replica: 7
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -498.600238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.600238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.550754 (E_RNA)
where:
Base-Base interactions energy: -365.860
where: short stacking energy: -150.873
Base-Backbone interact. energy: -0.259
local terms energy: -145.050024
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -40.458
Dist. restrs. and SS energy: 10.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -467.239312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.239312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.853985 (E_RNA)
where:
Base-Base interactions energy: -341.572
where: short stacking energy: -149.970
Base-Backbone interact. energy: -0.072
local terms energy: -129.209670
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -21.421
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -40.835
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: 5, replica: 3
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -411.428296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.703111 (E_RNA)
where:
Base-Base interactions energy: -295.915
where: short stacking energy: -122.537
Base-Backbone interact. energy: -0.393
local terms energy: -119.395535
where:
bonds (distance) C4'-P energy: -21.048
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -34.180
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -395.324016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.770757 (E_RNA)
where:
Base-Base interactions energy: -275.116
where: short stacking energy: -120.083
Base-Backbone interact. energy: -0.120
local terms energy: -127.535045
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -22.483
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -37.849
Dist. restrs. and SS energy: 7.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -324.173026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.173026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.507902 (E_RNA)
where:
Base-Base interactions energy: -231.756
where: short stacking energy: -84.381
Base-Backbone interact. energy: -0.853
local terms energy: -97.199694
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -18.165
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -18.294
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -306.862535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.862535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.986700 (E_RNA)
where:
Base-Base interactions energy: -221.064
where: short stacking energy: -82.463
Base-Backbone interact. energy: -0.889
local terms energy: -89.033681
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -19.114
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -16.127
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: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -527.938242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.938242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.997788 (E_RNA)
where:
Base-Base interactions energy: -381.209
where: short stacking energy: -166.465
Base-Backbone interact. energy: -0.001
local terms energy: -147.788208
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -46.054
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: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -479.274739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.274739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.342357 (E_RNA)
where:
Base-Base interactions energy: -351.125
where: short stacking energy: -140.379
Base-Backbone interact. energy: -0.869
local terms energy: -130.348103
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -36.940
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -487.898823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.898823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.211069 (E_RNA)
where:
Base-Base interactions energy: -352.758
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.006
local terms energy: -138.446612
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -41.044
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -472.444335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.444335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.379380 (E_RNA)
where:
Base-Base interactions energy: -352.871
where: short stacking energy: -132.182
Base-Backbone interact. energy: 0.238
local terms energy: -128.545891
where:
bonds (distance) C4'-P energy: -16.626
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -36.615
Dist. restrs. and SS energy: 7.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -465.188834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.188834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.504509 (E_RNA)
where:
Base-Base interactions energy: -332.486
where: short stacking energy: -137.325
Base-Backbone interact. energy: 0.787
local terms energy: -134.804949
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -22.695
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -39.480
Dist. restrs. and SS energy: 1.316 (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: 316
Temperature: 1.221429
Total energy: -384.861168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.861168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.816605 (E_RNA)
where:
Base-Base interactions energy: -275.486
where: short stacking energy: -112.256
Base-Backbone interact. energy: -0.976
local terms energy: -110.354679
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -28.097
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -339.344786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.344786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.880782 (E_RNA)
where:
Base-Base interactions energy: -248.943
where: short stacking energy: -89.092
Base-Backbone interact. energy: -1.362
local terms energy: -100.575778
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -32.163
flat angles C4'-P-C4' energy: -19.061
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -16.371
Dist. restrs. and SS energy: 11.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -315.839106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.839106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.903397 (E_RNA)
where:
Base-Base interactions energy: -222.966
where: short stacking energy: -90.867
Base-Backbone interact. energy: 0.954
local terms energy: -101.891616
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -19.095
Dist. restrs. and SS energy: 8.064 (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: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -529.804856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.804856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.647406 (E_RNA)
where:
Base-Base interactions energy: -372.394
where: short stacking energy: -163.368
Base-Backbone interact. energy: -0.004
local terms energy: -158.250112
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -49.328
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: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -480.405630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.405630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.723424 (E_RNA)
where:
Base-Base interactions energy: -341.878
where: short stacking energy: -137.266
Base-Backbone interact. energy: 0.793
local terms energy: -143.638786
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -38.368
Dist. restrs. and SS energy: 4.318 (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: 2
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -479.708540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.708540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.365069 (E_RNA)
where:
Base-Base interactions energy: -351.959
where: short stacking energy: -141.257
Base-Backbone interact. energy: -0.038
local terms energy: -131.368326
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: -43.541
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: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -491.007322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.007322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.205036 (E_RNA)
where:
Base-Base interactions energy: -355.740
where: short stacking energy: -149.721
Base-Backbone interact. energy: -0.366
local terms energy: -136.099270
where:
bonds (distance) C4'-P energy: -28.150
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -24.545
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -36.378
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: 317
Temperature: 1.157143
Total energy: -464.772489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.772489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.373535 (E_RNA)
where:
Base-Base interactions energy: -347.039
where: short stacking energy: -126.545
Base-Backbone interact. energy: -0.288
local terms energy: -124.414121
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -16.650
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -39.673
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -374.859112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.859112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.165987 (E_RNA)
where:
Base-Base interactions energy: -246.947
where: short stacking energy: -100.033
Base-Backbone interact. energy: 0.252
local terms energy: -129.471372
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -25.937
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: 7, replica: 5
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -330.525331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.525331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.564525 (E_RNA)
where:
Base-Base interactions energy: -233.031
where: short stacking energy: -87.667
Base-Backbone interact. energy: -0.023
local terms energy: -104.513784
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -15.377
tors. eta vs tors. theta energy: -16.818
Dist. restrs. and SS energy: 7.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -304.016714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.016714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.176759 (E_RNA)
where:
Base-Base interactions energy: -221.491
where: short stacking energy: -90.737
Base-Backbone interact. energy: -1.095
local terms energy: -94.590460
where:
bonds (distance) C4'-P energy: -12.178
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -19.314
flat angles P-C4'-P energy: -15.105
tors. eta vs tors. theta energy: -17.405
Dist. restrs. and SS energy: 13.160 (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: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -537.441554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.446378 (E_RNA)
where:
Base-Base interactions energy: -384.776
where: short stacking energy: -168.327
Base-Backbone interact. energy: -0.211
local terms energy: -153.458605
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -30.102
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -50.419
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -486.462803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.462803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.562588 (E_RNA)
where:
Base-Base interactions energy: -350.788
where: short stacking energy: -142.653
Base-Backbone interact. energy: -0.534
local terms energy: -138.671720
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -34.804
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -499.219830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.219830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.456255 (E_RNA)
where:
Base-Base interactions energy: -354.313
where: short stacking energy: -154.180
Base-Backbone interact. energy: -0.351
local terms energy: -145.792586
where:
bonds (distance) C4'-P energy: -19.759
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -28.545
tors. eta vs tors. theta energy: -43.315
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -473.807039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.807039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.180864 (E_RNA)
where:
Base-Base interactions energy: -333.074
where: short stacking energy: -143.093
Base-Backbone interact. energy: -0.003
local terms energy: -144.104481
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -469.861199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.861199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.366436 (E_RNA)
where:
Base-Base interactions energy: -345.951
where: short stacking energy: -142.366
Base-Backbone interact. energy: -0.405
local terms energy: -136.873971
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -25.399
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -40.231
Dist. restrs. and SS energy: 9.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.864 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -382.245265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.245265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.034388 (E_RNA)
where:
Base-Base interactions energy: -273.964
where: short stacking energy: -112.339
Base-Backbone interact. energy: -0.429
local terms energy: -109.641634
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -13.620
tors. eta vs tors. theta energy: -28.605
Dist. restrs. and SS energy: 1.789 (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: 318
Temperature: 1.285714
Total energy: -349.245398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.814352 (E_RNA)
where:
Base-Base interactions energy: -244.304
where: short stacking energy: -95.271
Base-Backbone interact. energy: -1.233
local terms energy: -109.567629
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -19.683
flat angles C4'-P-C4' energy: -23.865
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -23.098
Dist. restrs. and SS energy: 4.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -325.727344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.727344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.091466 (E_RNA)
where:
Base-Base interactions energy: -236.345
where: short stacking energy: -82.844
Base-Backbone interact. energy: -0.653
local terms energy: -95.092848
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -26.442
flat angles P-C4'-P energy: -15.004
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -536.741751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.741751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.758144 (E_RNA)
where:
Base-Base interactions energy: -373.177
where: short stacking energy: -165.588
Base-Backbone interact. energy: -0.003
local terms energy: -165.578792
where:
bonds (distance) C4'-P energy: -32.202
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -50.628
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -485.136163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.160839 (E_RNA)
where:
Base-Base interactions energy: -344.475
where: short stacking energy: -138.822
Base-Backbone interact. energy: -0.615
local terms energy: -143.502443
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -30.085
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -34.794
Dist. restrs. and SS energy: 3.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -507.727002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.727002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.037037 (E_RNA)
where:
Base-Base interactions energy: -363.387
where: short stacking energy: -143.071
Base-Backbone interact. energy: -0.432
local terms energy: -145.218154
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -36.899
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: 4, replica: 7
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -481.633075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.633075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.046090 (E_RNA)
where:
Base-Base interactions energy: -360.262
where: short stacking energy: -143.641
Base-Backbone interact. energy: -0.260
local terms energy: -131.504521
where:
bonds (distance) C4'-P energy: -18.418
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -36.638
Dist. restrs. and SS energy: 7.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -475.590261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.590261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.275394 (E_RNA)
where:
Base-Base interactions energy: -349.878
where: short stacking energy: -146.091
Base-Backbone interact. energy: 3.713
local terms energy: -133.110193
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -41.416
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: 6, replica: 5
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -364.850282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.850282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.104103 (E_RNA)
where:
Base-Base interactions energy: -245.216
where: short stacking energy: -101.095
Base-Backbone interact. energy: -0.258
local terms energy: -124.395071
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -22.206
Dist. restrs. and SS energy: 4.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -391.588633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.588633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.764750 (E_RNA)
where:
Base-Base interactions energy: -279.711
where: short stacking energy: -105.451
Base-Backbone interact. energy: -0.524
local terms energy: -114.530188
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -22.696
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -22.249
Dist. restrs. and SS energy: 3.176 (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: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -313.055749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.055749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.011013 (E_RNA)
where:
Base-Base interactions energy: -238.258
where: short stacking energy: -87.865
Base-Backbone interact. energy: -0.806
local terms energy: -81.581062
where:
bonds (distance) C4'-P energy: -10.987
bonds (distance) P-C4' energy: -22.749
flat angles C4'-P-C4' energy: -12.386
flat angles P-C4'-P energy: -15.624
tors. eta vs tors. theta energy: -19.834
Dist. restrs. and SS energy: 6.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -531.217176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.217176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.307942 (E_RNA)
where:
Base-Base interactions energy: -374.360
where: short stacking energy: -160.154
Base-Backbone interact. energy: -0.001
local terms energy: -157.947360
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -50.478
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -498.280851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.280851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.382980 (E_RNA)
where:
Base-Base interactions energy: -359.848
where: short stacking energy: -151.206
Base-Backbone interact. energy: -1.420
local terms energy: -140.115758
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -33.902
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -38.897
Dist. restrs. and SS energy: 3.102 (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: 6
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -500.989650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.989650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.185021 (E_RNA)
where:
Base-Base interactions energy: -370.419
where: short stacking energy: -144.835
Base-Backbone interact. energy: -0.590
local terms energy: -131.176288
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -20.597
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -39.644
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -466.088631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.088631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.277095 (E_RNA)
where:
Base-Base interactions energy: -341.117
where: short stacking energy: -134.541
Base-Backbone interact. energy: -0.547
local terms energy: -137.536194
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -24.258
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -36.924
Dist. restrs. and SS energy: 10.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -472.983597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.983597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.594766 (E_RNA)
where:
Base-Base interactions energy: -346.605
where: short stacking energy: -141.113
Base-Backbone interact. energy: 3.058
local terms energy: -133.047493
where:
bonds (distance) C4'-P energy: -22.432
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -41.287
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -347.794213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.794213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.016382 (E_RNA)
where:
Base-Base interactions energy: -248.110
where: short stacking energy: -92.577
Base-Backbone interact. energy: -1.149
local terms energy: -107.783371
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -25.398
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -14.662
Dist. restrs. and SS energy: 8.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -367.844344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.844344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.594575 (E_RNA)
where:
Base-Base interactions energy: -264.941
where: short stacking energy: -111.947
Base-Backbone interact. energy: -1.275
local terms energy: -103.378025
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -22.130
flat angles C4'-P-C4' energy: -24.284
flat angles P-C4'-P energy: -13.800
tors. eta vs tors. theta energy: -23.236
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -280.718794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.718794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.448343 (E_RNA)
where:
Base-Base interactions energy: -186.185
where: short stacking energy: -70.099
Base-Backbone interact. energy: -0.955
local terms energy: -107.308382
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -11.576
Dist. restrs. and SS energy: 13.730 (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: 1
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -530.894826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.894826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.382551 (E_RNA)
where:
Base-Base interactions energy: -371.611
where: short stacking energy: -159.719
Base-Backbone interact. energy: -0.000
local terms energy: -160.771572
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -30.853
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -48.855
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -508.832851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.832851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.075140 (E_RNA)
where:
Base-Base interactions energy: -364.666
where: short stacking energy: -142.767
Base-Backbone interact. energy: -0.067
local terms energy: -145.342644
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -39.140
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -487.634961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.634961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.371542 (E_RNA)
where:
Base-Base interactions energy: -348.402
where: short stacking energy: -139.517
Base-Backbone interact. energy: -0.862
local terms energy: -140.108250
where:
bonds (distance) C4'-P energy: -29.465
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -36.696
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -470.972142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.972142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.453823 (E_RNA)
where:
Base-Base interactions energy: -339.119
where: short stacking energy: -131.830
Base-Backbone interact. energy: 5.765
local terms energy: -141.099711
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -41.486
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -441.111325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.923805 (E_RNA)
where:
Base-Base interactions energy: -326.005
where: short stacking energy: -123.898
Base-Backbone interact. energy: -0.784
local terms energy: -128.664186
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -32.426
Dist. restrs. and SS energy: 12.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -374.924018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.924018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.307831 (E_RNA)
where:
Base-Base interactions energy: -273.319
where: short stacking energy: -105.235
Base-Backbone interact. energy: -0.528
local terms energy: -104.460633
where:
bonds (distance) C4'-P energy: -19.350
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -9.821
tors. eta vs tors. theta energy: -25.444
Dist. restrs. and SS energy: 3.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -330.653170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.653170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.616180 (E_RNA)
where:
Base-Base interactions energy: -243.868
where: short stacking energy: -95.207
Base-Backbone interact. energy: 0.660
local terms energy: -92.818087
where:
bonds (distance) C4'-P energy: -17.082
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -21.646
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -16.355
Dist. restrs. and SS energy: 3.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -301.523787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.523787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.098960 (E_RNA)
where:
Base-Base interactions energy: -208.040
where: short stacking energy: -73.237
Base-Backbone interact. energy: -0.274
local terms energy: -97.872054
where:
bonds (distance) C4'-P energy: -18.293
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -14.577
tors. eta vs tors. theta energy: -10.394
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -514.417442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.417442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.807713 (E_RNA)
where:
Base-Base interactions energy: -368.066
where: short stacking energy: -149.724
Base-Backbone interact. energy: -0.026
local terms energy: -147.715629
where:
bonds (distance) C4'-P energy: -30.883
bonds (distance) P-C4' energy: -26.658
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -38.789
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -522.086888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.086888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.611433 (E_RNA)
where:
Base-Base interactions energy: -375.446
where: short stacking energy: -157.161
Base-Backbone interact. energy: -0.001
local terms energy: -148.163604
where:
bonds (distance) C4'-P energy: -25.765
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -44.139
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: 3, replica: 4
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -487.895412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.895412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.178112 (E_RNA)
where:
Base-Base interactions energy: -358.736
where: short stacking energy: -142.732
Base-Backbone interact. energy: -0.556
local terms energy: -129.886996
where:
bonds (distance) C4'-P energy: -20.291
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -16.993
tors. eta vs tors. theta energy: -39.137
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -465.945827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.945827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.627946 (E_RNA)
where:
Base-Base interactions energy: -341.863
where: short stacking energy: -129.367
Base-Backbone interact. energy: -0.140
local terms energy: -127.624923
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -38.884
Dist. restrs. and SS energy: 3.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -437.560723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.560723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.294421 (E_RNA)
where:
Base-Base interactions energy: -323.445
where: short stacking energy: -118.931
Base-Backbone interact. energy: -0.533
local terms energy: -126.368178
where:
bonds (distance) C4'-P energy: -21.167
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -24.531
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -31.227
Dist. restrs. and SS energy: 4.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.052 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -364.839150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.839150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.428781 (E_RNA)
where:
Base-Base interactions energy: -260.311
where: short stacking energy: -95.300
Base-Backbone interact. energy: -1.197
local terms energy: -106.921430
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -27.164
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -18.590
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: 7, replica: 5
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -335.148481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.148481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.632292 (E_RNA)
where:
Base-Base interactions energy: -232.099
where: short stacking energy: -90.376
Base-Backbone interact. energy: -1.534
local terms energy: -109.466309
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -20.085
Dist. restrs. and SS energy: 7.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -318.898402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.898402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.428230 (E_RNA)
where:
Base-Base interactions energy: -217.987
where: short stacking energy: -82.906
Base-Backbone interact. energy: -0.720
local terms energy: -105.720488
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -15.902
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -17.903
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: 6
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -508.622361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.781856 (E_RNA)
where:
Base-Base interactions energy: -363.281
where: short stacking energy: -154.728
Base-Backbone interact. energy: -0.017
local terms energy: -146.483604
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -37.751
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: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -488.592159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.761307 (E_RNA)
where:
Base-Base interactions energy: -346.874
where: short stacking energy: -136.863
Base-Backbone interact. energy: -1.092
local terms energy: -141.795023
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -35.733
Dist. restrs. and SS energy: 1.169 (S_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: 323
Temperature: 1.028571
Total energy: -526.604083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.604083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.981389 (E_RNA)
where:
Base-Base interactions energy: -381.439
where: short stacking energy: -151.991
Base-Backbone interact. energy: -0.006
local terms energy: -146.536247
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -22.282
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -24.542
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -481.336564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.336564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.101812 (E_RNA)
where:
Base-Base interactions energy: -347.703
where: short stacking energy: -137.876
Base-Backbone interact. energy: -0.001
local terms energy: -137.397995
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -42.571
Dist. restrs. and SS energy: 3.765 (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: 7
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -439.408834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.408834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.782573 (E_RNA)
where:
Base-Base interactions energy: -323.609
where: short stacking energy: -131.718
Base-Backbone interact. energy: -0.439
local terms energy: -127.207402
where:
bonds (distance) C4'-P energy: -19.175
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -35.916
Dist. restrs. and SS energy: 8.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.472 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -352.381535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.381535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.180612 (E_RNA)
where:
Base-Base interactions energy: -248.310
where: short stacking energy: -98.676
Base-Backbone interact. energy: 0.608
local terms energy: -116.091889
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -18.707
Dist. restrs. and SS energy: 10.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -368.621760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.621760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.875188 (E_RNA)
where:
Base-Base interactions energy: -254.561
where: short stacking energy: -97.664
Base-Backbone interact. energy: -0.702
local terms energy: -117.612221
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -23.341
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 4.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -309.695929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.695929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.992275 (E_RNA)
where:
Base-Base interactions energy: -224.486
where: short stacking energy: -87.023
Base-Backbone interact. energy: -0.609
local terms energy: -92.305686
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -16.460
Dist. restrs. and SS energy: 7.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -506.009201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.009201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.948366 (E_RNA)
where:
Base-Base interactions energy: -360.965
where: short stacking energy: -142.539
Base-Backbone interact. energy: 0.142
local terms energy: -146.126011
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -25.275
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -38.551
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: 2, replica: 6
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -486.135662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.135662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.644530 (E_RNA)
where:
Base-Base interactions energy: -353.331
where: short stacking energy: -136.330
Base-Backbone interact. energy: -0.105
local terms energy: -134.209057
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -33.307
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: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -523.398579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.398579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.594843 (E_RNA)
where:
Base-Base interactions energy: -366.043
where: short stacking energy: -151.167
Base-Backbone interact. energy: -0.203
local terms energy: -159.348854
where:
bonds (distance) C4'-P energy: -30.332
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -49.206
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: 4, replica: 2
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -486.941462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.941462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.156571 (E_RNA)
where:
Base-Base interactions energy: -350.295
where: short stacking energy: -136.538
Base-Backbone interact. energy: -0.397
local terms energy: -140.464179
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -40.664
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -445.564499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.564499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.693034 (E_RNA)
where:
Base-Base interactions energy: -332.558
where: short stacking energy: -131.040
Base-Backbone interact. energy: -0.596
local terms energy: -123.022379
where:
bonds (distance) C4'-P energy: -17.761
bonds (distance) P-C4' energy: -23.578
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -32.529
Dist. restrs. and SS energy: 7.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.483 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -332.646163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.646163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.971657 (E_RNA)
where:
Base-Base interactions energy: -230.478
where: short stacking energy: -89.682
Base-Backbone interact. energy: -0.716
local terms energy: -109.532153
where:
bonds (distance) C4'-P energy: -15.093
bonds (distance) P-C4' energy: -24.924
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -25.142
Dist. restrs. and SS energy: 7.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -361.810076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.810076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.642279 (E_RNA)
where:
Base-Base interactions energy: -269.842
where: short stacking energy: -104.638
Base-Backbone interact. energy: -1.092
local terms energy: -93.708682
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -22.520
flat angles C4'-P-C4' energy: -17.529
flat angles P-C4'-P energy: -11.109
tors. eta vs tors. theta energy: -21.056
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -286.024921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.024921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.823439 (E_RNA)
where:
Base-Base interactions energy: -203.228
where: short stacking energy: -88.631
Base-Backbone interact. energy: 0.157
local terms energy: -101.752102
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -23.052
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -14.058
tors. eta vs tors. theta energy: -21.901
Dist. restrs. and SS energy: 18.799 (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: 4
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -515.999218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.748362 (E_RNA)
where:
Base-Base interactions energy: -371.038
where: short stacking energy: -149.090
Base-Backbone interact. energy: -0.556
local terms energy: -146.154382
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -39.321
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -526.206708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.206708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.764276 (E_RNA)
where:
Base-Base interactions energy: -368.927
where: short stacking energy: -148.632
Base-Backbone interact. energy: -0.010
local terms energy: -158.827371
where:
bonds (distance) C4'-P energy: -31.025
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -34.660
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -47.906
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: 3, replica: 6
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -484.565848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.565848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.237309 (E_RNA)
where:
Base-Base interactions energy: -344.987
where: short stacking energy: -138.046
Base-Backbone interact. energy: -0.475
local terms energy: -140.774786
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -33.384
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -33.607
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -486.374117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.374117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.888022 (E_RNA)
where:
Base-Base interactions energy: -360.843
where: short stacking energy: -146.176
Base-Backbone interact. energy: 0.768
local terms energy: -129.812982
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -14.954
flat angles C4'-P-C4' energy: -26.166
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -43.545
Dist. restrs. and SS energy: 3.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -441.472357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.472357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.978083 (E_RNA)
where:
Base-Base interactions energy: -337.189
where: short stacking energy: -129.922
Base-Backbone interact. energy: -0.700
local terms energy: -121.210829
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -21.877
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -17.344
tors. eta vs tors. theta energy: -29.061
Dist. restrs. and SS energy: 8.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -378.364631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.364631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.867025 (E_RNA)
where:
Base-Base interactions energy: -269.634
where: short stacking energy: -108.756
Base-Backbone interact. energy: -1.784
local terms energy: -119.449512
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -24.548
flat angles P-C4'-P energy: -13.186
tors. eta vs tors. theta energy: -28.304
Dist. restrs. and SS energy: 12.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -325.334733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.963566 (E_RNA)
where:
Base-Base interactions energy: -230.804
where: short stacking energy: -81.210
Base-Backbone interact. energy: -0.961
local terms energy: -99.391645
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -12.954
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -282.238751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.238751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.010925 (E_RNA)
where:
Base-Base interactions energy: -206.285
where: short stacking energy: -80.679
Base-Backbone interact. energy: -1.343
local terms energy: -90.469768
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -19.272
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -21.344
Dist. restrs. and SS energy: 14.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -540.085895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.085895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.557238 (E_RNA)
where:
Base-Base interactions energy: -385.494
where: short stacking energy: -164.002
Base-Backbone interact. energy: -0.029
local terms energy: -156.033710
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -36.562
flat angles P-C4'-P energy: -17.361
tors. eta vs tors. theta energy: -48.673
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: 4
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -492.878084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.878084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.532159 (E_RNA)
where:
Base-Base interactions energy: -359.525
where: short stacking energy: -148.565
Base-Backbone interact. energy: -1.446
local terms energy: -133.560746
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -39.398
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -489.363403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.363403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.960195 (E_RNA)
where:
Base-Base interactions energy: -353.561
where: short stacking energy: -148.406
Base-Backbone interact. energy: -0.333
local terms energy: -137.065632
where:
bonds (distance) C4'-P energy: -21.024
bonds (distance) P-C4' energy: -31.584
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -14.752
tors. eta vs tors. theta energy: -43.111
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: 4, replica: 6
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -482.664803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.664803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.482337 (E_RNA)
where:
Base-Base interactions energy: -342.990
where: short stacking energy: -141.753
Base-Backbone interact. energy: -0.105
local terms energy: -141.387328
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -36.503
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -455.607436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.495815 (E_RNA)
where:
Base-Base interactions energy: -348.372
where: short stacking energy: -141.492
Base-Backbone interact. energy: 0.257
local terms energy: -119.027166
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -32.190
Dist. restrs. and SS energy: 7.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.646 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -390.628036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.628036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.389985 (E_RNA)
where:
Base-Base interactions energy: -275.182
where: short stacking energy: -111.108
Base-Backbone interact. energy: 2.232
local terms energy: -126.439597
where:
bonds (distance) C4'-P energy: -24.647
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -27.055
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -30.508
Dist. restrs. and SS energy: 8.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -315.092061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.092061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.665974 (E_RNA)
where:
Base-Base interactions energy: -223.696
where: short stacking energy: -89.733
Base-Backbone interact. energy: 0.927
local terms energy: -101.621235
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -24.836
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -19.806
Dist. restrs. and SS energy: 8.574 (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: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -315.587883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.587883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.037827 (E_RNA)
where:
Base-Base interactions energy: -230.244
where: short stacking energy: -88.824
Base-Backbone interact. energy: -1.064
local terms energy: -92.728897
where:
bonds (distance) C4'-P energy: -22.745
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -19.282
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -20.211
Dist. restrs. and SS energy: 8.450 (S_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: 327
Temperature: 0.900000
Total energy: -533.058253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.058253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.086084 (E_RNA)
where:
Base-Base interactions energy: -382.986
where: short stacking energy: -162.945
Base-Backbone interact. energy: -0.002
local terms energy: -152.098001
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -16.518
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -498.834845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.834845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.847727 (E_RNA)
where:
Base-Base interactions energy: -358.245
where: short stacking energy: -147.248
Base-Backbone interact. energy: -0.128
local terms energy: -142.475540
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -15.754
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -495.819036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.819036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.450219 (E_RNA)
where:
Base-Base interactions energy: -364.602
where: short stacking energy: -143.984
Base-Backbone interact. energy: 0.017
local terms energy: -132.864615
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -15.963
tors. eta vs tors. theta energy: -38.423
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -484.723429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.270115 (E_RNA)
where:
Base-Base interactions energy: -352.240
where: short stacking energy: -140.292
Base-Backbone interact. energy: 1.340
local terms energy: -135.370216
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -18.893
tors. eta vs tors. theta energy: -36.513
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -431.402186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.402186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.127035 (E_RNA)
where:
Base-Base interactions energy: -323.081
where: short stacking energy: -121.315
Base-Backbone interact. energy: 1.888
local terms energy: -121.101055
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -24.039
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -30.764
Dist. restrs. and SS energy: 7.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.168 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -392.146622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.146622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.489494 (E_RNA)
where:
Base-Base interactions energy: -285.351
where: short stacking energy: -115.879
Base-Backbone interact. energy: -0.236
local terms energy: -110.902620
where:
bonds (distance) C4'-P energy: -11.294
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -28.233
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -35.704
Dist. restrs. and SS energy: 4.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -332.017928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.808991 (E_RNA)
where:
Base-Base interactions energy: -245.842
where: short stacking energy: -87.213
Base-Backbone interact. energy: -2.351
local terms energy: -89.869758
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -11.816
flat angles C4'-P-C4' energy: -22.534
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -16.204
Dist. restrs. and SS energy: 4.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -333.595554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.595554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.414714 (E_RNA)
where:
Base-Base interactions energy: -228.526
where: short stacking energy: -83.647
Base-Backbone interact. energy: 2.499
local terms energy: -111.388307
where:
bonds (distance) C4'-P energy: -16.212
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -18.043
Dist. restrs. and SS energy: 3.819 (S_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: 328
Temperature: 0.900000
Total energy: -537.948105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.948105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.610644 (E_RNA)
where:
Base-Base interactions energy: -379.653
where: short stacking energy: -162.676
Base-Backbone interact. energy: -0.006
local terms energy: -159.951643
where:
bonds (distance) C4'-P energy: -28.854
bonds (distance) P-C4' energy: -24.937
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -49.648
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: 2, replica: 2
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -503.353965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.353965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.573560 (E_RNA)
where:
Base-Base interactions energy: -356.694
where: short stacking energy: -141.796
Base-Backbone interact. energy: -0.099
local terms energy: -148.780428
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -20.971
tors. eta vs tors. theta energy: -37.863
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -492.028836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.028836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.066704 (E_RNA)
where:
Base-Base interactions energy: -360.051
where: short stacking energy: -143.861
Base-Backbone interact. energy: -0.981
local terms energy: -132.035074
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -21.562
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -35.645
Dist. restrs. and SS energy: 1.038 (S_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: 328
Temperature: 1.092857
Total energy: -492.282517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.282517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.182097 (E_RNA)
where:
Base-Base interactions energy: -355.862
where: short stacking energy: -137.170
Base-Backbone interact. energy: 0.600
local terms energy: -138.920236
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -18.242
tors. eta vs tors. theta energy: -37.493
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -442.972941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.972941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.646980 (E_RNA)
where:
Base-Base interactions energy: -319.704
where: short stacking energy: -120.722
Base-Backbone interact. energy: -1.135
local terms energy: -136.312509
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -32.207
Dist. restrs. and SS energy: 10.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -377.642642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.642642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.546826 (E_RNA)
where:
Base-Base interactions energy: -260.864
where: short stacking energy: -108.585
Base-Backbone interact. energy: -0.567
local terms energy: -119.115947
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -23.713
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -28.869
Dist. restrs. and SS energy: 2.904 (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: 328
Temperature: 1.285714
Total energy: -342.099865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.552828 (E_RNA)
where:
Base-Base interactions energy: -252.151
where: short stacking energy: -101.298
Base-Backbone interact. energy: -0.362
local terms energy: -94.218081
where:
bonds (distance) C4'-P energy: -19.851
bonds (distance) P-C4' energy: -22.476
flat angles C4'-P-C4' energy: -26.552
flat angles P-C4'-P energy: -5.917
tors. eta vs tors. theta energy: -19.421
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -318.572309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.572309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.444236 (E_RNA)
where:
Base-Base interactions energy: -215.052
where: short stacking energy: -81.840
Base-Backbone interact. energy: 0.317
local terms energy: -114.112701
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -24.229
flat angles C4'-P-C4' energy: -24.607
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -15.508
Dist. restrs. and SS energy: 9.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -535.950136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.950136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.402772 (E_RNA)
where:
Base-Base interactions energy: -376.865
where: short stacking energy: -155.892
Base-Backbone interact. energy: -0.001
local terms energy: -162.537098
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -34.973
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 3.453 (S_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: 329
Temperature: 0.964286
Total energy: -501.354615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.354615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.548493 (E_RNA)
where:
Base-Base interactions energy: -366.304
where: short stacking energy: -145.804
Base-Backbone interact. energy: -0.546
local terms energy: -135.698352
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -35.523
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -500.516332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.516332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.135683 (E_RNA)
where:
Base-Base interactions energy: -368.928
where: short stacking energy: -150.555
Base-Backbone interact. energy: -0.546
local terms energy: -133.661747
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -17.888
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -16.477
tors. eta vs tors. theta energy: -43.251
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: 4, replica: 4
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -482.592439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.592439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.872577 (E_RNA)
where:
Base-Base interactions energy: -337.796
where: short stacking energy: -137.860
Base-Backbone interact. energy: -0.855
local terms energy: -146.220891
where:
bonds (distance) C4'-P energy: -29.738
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -40.568
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -449.027561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.601289 (E_RNA)
where:
Base-Base interactions energy: -338.134
where: short stacking energy: -132.428
Base-Backbone interact. energy: -1.043
local terms energy: -120.914576
where:
bonds (distance) C4'-P energy: -22.722
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -32.179
Dist. restrs. and SS energy: 10.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -340.898988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.898988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.959991 (E_RNA)
where:
Base-Base interactions energy: -236.318
where: short stacking energy: -104.169
Base-Backbone interact. energy: -0.471
local terms energy: -108.171028
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -24.368
flat angles C4'-P-C4' energy: -25.218
flat angles P-C4'-P energy: -15.145
tors. eta vs tors. theta energy: -19.590
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: 7, replica: 3
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -397.818342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.818342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.017014 (E_RNA)
where:
Base-Base interactions energy: -283.542
where: short stacking energy: -118.846
Base-Backbone interact. energy: 1.916
local terms energy: -117.390334
where:
bonds (distance) C4'-P energy: -21.581
bonds (distance) P-C4' energy: -18.703
flat angles C4'-P-C4' energy: -26.822
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -29.970
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: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -331.433351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.433351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.798266 (E_RNA)
where:
Base-Base interactions energy: -233.306
where: short stacking energy: -87.015
Base-Backbone interact. energy: -0.816
local terms energy: -100.676414
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -21.505
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -20.889
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -539.514770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.514770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.260088 (E_RNA)
where:
Base-Base interactions energy: -382.129
where: short stacking energy: -164.917
Base-Backbone interact. energy: -0.589
local terms energy: -159.542196
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -505.935863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.935863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.341319 (E_RNA)
where:
Base-Base interactions energy: -363.051
where: short stacking energy: -152.633
Base-Backbone interact. energy: -0.171
local terms energy: -144.118536
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -39.018
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: 4
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -477.434598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.434598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.783478 (E_RNA)
where:
Base-Base interactions energy: -341.927
where: short stacking energy: -132.992
Base-Backbone interact. energy: -1.323
local terms energy: -135.533164
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -36.975
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -476.278544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.278544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.041586 (E_RNA)
where:
Base-Base interactions energy: -347.419
where: short stacking energy: -147.527
Base-Backbone interact. energy: -0.094
local terms energy: -131.529051
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -41.842
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: 330
Temperature: 1.157143
Total energy: -443.069896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.069896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.836314 (E_RNA)
where:
Base-Base interactions energy: -322.748
where: short stacking energy: -127.400
Base-Backbone interact. energy: -0.579
local terms energy: -131.455339
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -24.446
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -36.157
Dist. restrs. and SS energy: 10.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -341.244519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.244519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.613887 (E_RNA)
where:
Base-Base interactions energy: -229.808
where: short stacking energy: -92.714
Base-Backbone interact. energy: -1.237
local terms energy: -116.569176
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -20.117
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -399.630328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.565489 (E_RNA)
where:
Base-Base interactions energy: -276.045
where: short stacking energy: -126.259
Base-Backbone interact. energy: -0.674
local terms energy: -125.846635
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -21.140
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -34.192
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -330.576499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.576499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.639971 (E_RNA)
where:
Base-Base interactions energy: -231.381
where: short stacking energy: -89.464
Base-Backbone interact. energy: -0.897
local terms energy: -109.362160
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -17.349
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -21.657
Dist. restrs. and SS energy: 11.063 (S_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: 331
Temperature: 0.900000
Total energy: -541.697944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.500214 (E_RNA)
where:
Base-Base interactions energy: -380.942
where: short stacking energy: -162.118
Base-Backbone interact. energy: -0.747
local terms energy: -162.811439
where:
bonds (distance) C4'-P energy: -31.993
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -48.643
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -511.413982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.413982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.853120 (E_RNA)
where:
Base-Base interactions energy: -378.974
where: short stacking energy: -150.526
Base-Backbone interact. energy: -0.230
local terms energy: -133.649222
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -28.712
flat angles P-C4'-P energy: -17.916
tors. eta vs tors. theta energy: -39.911
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -479.086993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.086993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.233827 (E_RNA)
where:
Base-Base interactions energy: -347.314
where: short stacking energy: -139.459
Base-Backbone interact. energy: -0.886
local terms energy: -133.033647
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -34.891
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: 4, replica: 7
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -453.486032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.486032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.508796 (E_RNA)
where:
Base-Base interactions energy: -340.031
where: short stacking energy: -134.441
Base-Backbone interact. energy: -0.648
local terms energy: -123.397887
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -33.906
Dist. restrs. and SS energy: 9.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -467.057388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.288885 (E_RNA)
where:
Base-Base interactions energy: -331.583
where: short stacking energy: -135.200
Base-Backbone interact. energy: -0.056
local terms energy: -137.650035
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -26.715
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 2.231 (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: 3
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -384.686583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.686583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.860709 (E_RNA)
where:
Base-Base interactions energy: -271.835
where: short stacking energy: -113.668
Base-Backbone interact. energy: -0.743
local terms energy: -115.282458
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -21.941
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -28.785
Dist. restrs. and SS energy: 3.174 (S_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: 331
Temperature: 1.285714
Total energy: -315.092386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.092386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.869087 (E_RNA)
where:
Base-Base interactions energy: -212.839
where: short stacking energy: -86.393
Base-Backbone interact. energy: -1.725
local terms energy: -108.305028
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -24.676
Dist. restrs. and SS energy: 7.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -338.127134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.127134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.330308 (E_RNA)
where:
Base-Base interactions energy: -244.169
where: short stacking energy: -83.045
Base-Backbone interact. energy: -0.278
local terms energy: -99.883409
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -24.966
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -14.978
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -534.339102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.339102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.687437 (E_RNA)
where:
Base-Base interactions energy: -382.822
where: short stacking energy: -163.800
Base-Backbone interact. energy: -0.014
local terms energy: -153.851351
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -50.940
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: 6
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -497.764646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.764646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.912931 (E_RNA)
where:
Base-Base interactions energy: -360.166
where: short stacking energy: -144.124
Base-Backbone interact. energy: -0.680
local terms energy: -139.066435
where:
bonds (distance) C4'-P energy: -23.878
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -38.376
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: 3, replica: 4
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -472.890820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.890820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.691575 (E_RNA)
where:
Base-Base interactions energy: -343.745
where: short stacking energy: -141.563
Base-Backbone interact. energy: -1.348
local terms energy: -129.597992
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -35.102
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -454.498485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.498485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.182865 (E_RNA)
where:
Base-Base interactions energy: -337.007
where: short stacking energy: -126.828
Base-Backbone interact. energy: 1.351
local terms energy: -128.476353
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -30.105
Dist. restrs. and SS energy: 7.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -463.359969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.359969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.766425 (E_RNA)
where:
Base-Base interactions energy: -324.288
where: short stacking energy: -134.415
Base-Backbone interact. energy: -0.422
local terms energy: -140.056907
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -23.947
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -41.006
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: 6, replica: 3
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -390.372408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.372408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.111195 (E_RNA)
where:
Base-Base interactions energy: -276.107
where: short stacking energy: -104.430
Base-Backbone interact. energy: -0.586
local terms energy: -118.418233
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -23.212
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -31.231
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: 7, replica: 5
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -369.558308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.558308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.195569 (E_RNA)
where:
Base-Base interactions energy: -275.587
where: short stacking energy: -103.797
Base-Backbone interact. energy: -0.638
local terms energy: -103.048483
where:
bonds (distance) C4'-P energy: -23.379
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -17.945
flat angles P-C4'-P energy: -14.880
tors. eta vs tors. theta energy: -24.723
Dist. restrs. and SS energy: 9.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -342.751775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.751775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.786446 (E_RNA)
where:
Base-Base interactions energy: -232.281
where: short stacking energy: -98.874
Base-Backbone interact. energy: 1.691
local terms energy: -117.196841
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -15.852
Dist. restrs. and SS energy: 5.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -536.713076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.713076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.322759 (E_RNA)
where:
Base-Base interactions energy: -389.476
where: short stacking energy: -162.772
Base-Backbone interact. energy: -0.043
local terms energy: -148.803175
where:
bonds (distance) C4'-P energy: -22.586
bonds (distance) P-C4' energy: -23.207
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -25.427
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -494.231064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.231064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.490698 (E_RNA)
where:
Base-Base interactions energy: -355.066
where: short stacking energy: -149.958
Base-Backbone interact. energy: -0.432
local terms energy: -139.993086
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -36.687
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -454.882744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.326476 (E_RNA)
where:
Base-Base interactions energy: -325.739
where: short stacking energy: -128.700
Base-Backbone interact. energy: 0.081
local terms energy: -130.668389
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -33.494
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: 4, replica: 2
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -482.164216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.152241 (E_RNA)
where:
Base-Base interactions energy: -355.763
where: short stacking energy: -150.586
Base-Backbone interact. energy: -0.031
local terms energy: -130.358019
where:
bonds (distance) C4'-P energy: -24.369
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -20.329
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -41.125
Dist. restrs. and SS energy: 3.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -440.651881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.880808 (E_RNA)
where:
Base-Base interactions energy: -325.312
where: short stacking energy: -118.905
Base-Backbone interact. energy: -0.563
local terms energy: -128.005640
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -28.560
Dist. restrs. and SS energy: 13.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -350.323207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.323207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.768449 (E_RNA)
where:
Base-Base interactions energy: -262.706
where: short stacking energy: -106.360
Base-Backbone interact. energy: 5.514
local terms energy: -110.576589
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -23.100
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -24.885
Dist. restrs. and SS energy: 17.445 (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: 333
Temperature: 1.285714
Total energy: -374.879306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.879306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.152684 (E_RNA)
where:
Base-Base interactions energy: -258.308
where: short stacking energy: -105.419
Base-Backbone interact. energy: -1.203
local terms energy: -117.641020
where:
bonds (distance) C4'-P energy: -22.306
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -26.296
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -318.335432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.445202 (E_RNA)
where:
Base-Base interactions energy: -238.802
where: short stacking energy: -91.382
Base-Backbone interact. energy: 0.159
local terms energy: -92.025776
where:
bonds (distance) C4'-P energy: -18.837
bonds (distance) P-C4' energy: -25.213
flat angles C4'-P-C4' energy: -15.263
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -21.210
Dist. restrs. and SS energy: 12.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -540.395523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.395523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.862634 (E_RNA)
where:
Base-Base interactions energy: -384.345
where: short stacking energy: -151.329
Base-Backbone interact. energy: -0.131
local terms energy: -157.385892
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -28.028
tors. eta vs tors. theta energy: -44.125
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -514.309324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.549867 (E_RNA)
where:
Base-Base interactions energy: -374.438
where: short stacking energy: -155.170
Base-Backbone interact. energy: -0.168
local terms energy: -140.943829
where:
bonds (distance) C4'-P energy: -21.878
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -18.385
tors. eta vs tors. theta energy: -40.617
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -488.428956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.428956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.180958 (E_RNA)
where:
Base-Base interactions energy: -354.062
where: short stacking energy: -151.560
Base-Backbone interact. energy: -0.004
local terms energy: -137.114636
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -26.979
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -44.857
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: 4, replica: 4
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -470.963170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.963170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.209328 (E_RNA)
where:
Base-Base interactions energy: -344.747
where: short stacking energy: -125.943
Base-Backbone interact. energy: -0.704
local terms energy: -126.758046
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -22.827
flat angles C4'-P-C4' energy: -24.284
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -34.573
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: 5, replica: 7
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -432.921385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.921385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.764986 (E_RNA)
where:
Base-Base interactions energy: -327.020
where: short stacking energy: -124.650
Base-Backbone interact. energy: 1.122
local terms energy: -118.157498
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -23.011
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -35.079
Dist. restrs. and SS energy: 10.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -369.056667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.056667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.475441 (E_RNA)
where:
Base-Base interactions energy: -255.545
where: short stacking energy: -94.941
Base-Backbone interact. energy: 0.453
local terms energy: -118.383599
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -24.017
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -384.189040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.189040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.135368 (E_RNA)
where:
Base-Base interactions energy: -262.117
where: short stacking energy: -96.119
Base-Backbone interact. energy: -1.136
local terms energy: -122.882926
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: 1.946 (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: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -306.591087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.591087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.604848 (E_RNA)
where:
Base-Base interactions energy: -226.780
where: short stacking energy: -88.452
Base-Backbone interact. energy: 0.871
local terms energy: -87.695832
where:
bonds (distance) C4'-P energy: -8.152
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -22.008
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -17.651
Dist. restrs. and SS energy: 7.014 (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: 335
Temperature: 0.900000
Total energy: -537.783758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.783758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.897499 (E_RNA)
where:
Base-Base interactions energy: -387.743
where: short stacking energy: -159.442
Base-Backbone interact. energy: -0.013
local terms energy: -151.141554
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -513.860297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.860297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.062933 (E_RNA)
where:
Base-Base interactions energy: -374.920
where: short stacking energy: -158.808
Base-Backbone interact. energy: -1.259
local terms energy: -138.883330
where:
bonds (distance) C4'-P energy: -23.189
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -26.479
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -40.287
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -470.706970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.907681 (E_RNA)
where:
Base-Base interactions energy: -337.641
where: short stacking energy: -134.420
Base-Backbone interact. energy: -0.695
local terms energy: -135.572061
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -22.629
flat angles P-C4'-P energy: -16.327
tors. eta vs tors. theta energy: -40.851
Dist. restrs. and SS energy: 3.201 (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: 4
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -484.880902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.215601 (E_RNA)
where:
Base-Base interactions energy: -356.620
where: short stacking energy: -143.235
Base-Backbone interact. energy: -0.722
local terms energy: -128.872758
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -16.376
tors. eta vs tors. theta energy: -37.911
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -434.707428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.707428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.161475 (E_RNA)
where:
Base-Base interactions energy: -315.694
where: short stacking energy: -114.202
Base-Backbone interact. energy: -0.444
local terms energy: -130.023846
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -23.965
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -31.450
Dist. restrs. and SS energy: 11.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -393.176748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.176748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.042530 (E_RNA)
where:
Base-Base interactions energy: -278.154
where: short stacking energy: -108.361
Base-Backbone interact. energy: -0.121
local terms energy: -116.767353
where:
bonds (distance) C4'-P energy: -19.564
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -24.797
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: 7, replica: 5
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -365.412059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.412059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.420653 (E_RNA)
where:
Base-Base interactions energy: -249.335
where: short stacking energy: -98.088
Base-Backbone interact. energy: -0.428
local terms energy: -122.657957
where:
bonds (distance) C4'-P energy: -27.754
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -15.814
tors. eta vs tors. theta energy: -18.217
Dist. restrs. and SS energy: 7.009 (S_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: 335
Temperature: 1.350000
Total energy: -337.084029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.084029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.222508 (E_RNA)
where:
Base-Base interactions energy: -244.861
where: short stacking energy: -97.125
Base-Backbone interact. energy: -0.839
local terms energy: -93.731644
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -21.509
flat angles C4'-P-C4' energy: -13.435
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -21.364
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -535.008373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.008373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.159606 (E_RNA)
where:
Base-Base interactions energy: -384.225
where: short stacking energy: -165.688
Base-Backbone interact. energy: -0.005
local terms energy: -151.929822
where:
bonds (distance) C4'-P energy: -20.791
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -49.153
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: 6
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -507.824560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.824560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.940543 (E_RNA)
where:
Base-Base interactions energy: -365.901
where: short stacking energy: -146.991
Base-Backbone interact. energy: -0.281
local terms energy: -142.758143
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -38.072
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: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -463.303004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.303004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.740503 (E_RNA)
where:
Base-Base interactions energy: -337.860
where: short stacking energy: -139.075
Base-Backbone interact. energy: -0.087
local terms energy: -126.793566
where:
bonds (distance) C4'-P energy: -18.924
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -30.761
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: 4, replica: 2
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -451.627400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.627400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.763933 (E_RNA)
where:
Base-Base interactions energy: -323.400
where: short stacking energy: -125.239
Base-Backbone interact. energy: -0.088
local terms energy: -132.275609
where:
bonds (distance) C4'-P energy: -20.512
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -36.208
Dist. restrs. and SS energy: 4.137 (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: 3
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -418.846783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.846783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.718575 (E_RNA)
where:
Base-Base interactions energy: -297.113
where: short stacking energy: -120.135
Base-Backbone interact. energy: -1.478
local terms energy: -122.127625
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -26.616
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -22.221
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: 6, replica: 7
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -433.321747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.234996 (E_RNA)
where:
Base-Base interactions energy: -330.296
where: short stacking energy: -121.237
Base-Backbone interact. energy: 0.326
local terms energy: -111.265333
where:
bonds (distance) C4'-P energy: -17.860
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -27.491
Dist. restrs. and SS energy: 7.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -377.472467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.472467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.486432 (E_RNA)
where:
Base-Base interactions energy: -262.334
where: short stacking energy: -111.316
Base-Backbone interact. energy: 1.531
local terms energy: -120.683196
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -21.623
Dist. restrs. and SS energy: 4.014 (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: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -352.390122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.390122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.031967 (E_RNA)
where:
Base-Base interactions energy: -238.587
where: short stacking energy: -88.408
Base-Backbone interact. energy: -1.701
local terms energy: -114.744259
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -24.070
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 2.642 (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: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -525.307257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.307257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.172927 (E_RNA)
where:
Base-Base interactions energy: -384.055
where: short stacking energy: -163.254
Base-Backbone interact. energy: -0.001
local terms energy: -143.116010
where:
bonds (distance) C4'-P energy: -22.226
bonds (distance) P-C4' energy: -26.324
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -45.595
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: 2, replica: 6
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -492.027174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.027174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.014106 (E_RNA)
where:
Base-Base interactions energy: -348.611
where: short stacking energy: -144.547
Base-Backbone interact. energy: -0.003
local terms energy: -144.400384
where:
bonds (distance) C4'-P energy: -32.664
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -38.510
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -487.629561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.629561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.717648 (E_RNA)
where:
Base-Base interactions energy: -347.004
where: short stacking energy: -139.221
Base-Backbone interact. energy: -0.486
local terms energy: -141.227331
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -38.569
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: 337
Temperature: 1.092857
Total energy: -421.285433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.285433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.409132 (E_RNA)
where:
Base-Base interactions energy: -296.100
where: short stacking energy: -111.284
Base-Backbone interact. energy: -0.965
local terms energy: -126.343201
where:
bonds (distance) C4'-P energy: -17.474
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -31.292
Dist. restrs. and SS energy: 2.124 (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: 2
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -443.231229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.231229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.066278 (E_RNA)
where:
Base-Base interactions energy: -316.676
where: short stacking energy: -126.702
Base-Backbone interact. energy: -0.175
local terms energy: -130.315727
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -39.569
Dist. restrs. and SS energy: 3.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -433.777133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.040818 (E_RNA)
where:
Base-Base interactions energy: -316.591
where: short stacking energy: -127.278
Base-Backbone interact. energy: 0.062
local terms energy: -130.171596
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -24.023
flat angles P-C4'-P energy: -15.711
tors. eta vs tors. theta energy: -34.830
Dist. restrs. and SS energy: 10.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.660 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -364.278795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.278795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.801839 (E_RNA)
where:
Base-Base interactions energy: -265.026
where: short stacking energy: -105.772
Base-Backbone interact. energy: -0.643
local terms energy: -100.199226
where:
bonds (distance) C4'-P energy: -11.445
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -20.432
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -372.136795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.136795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.574091 (E_RNA)
where:
Base-Base interactions energy: -272.404
where: short stacking energy: -110.628
Base-Backbone interact. energy: -1.259
local terms energy: -100.910705
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -22.359
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -21.894
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: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -529.157778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.157778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.249571 (E_RNA)
where:
Base-Base interactions energy: -376.847
where: short stacking energy: -158.646
Base-Backbone interact. energy: -0.003
local terms energy: -153.398783
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -15.723
tors. eta vs tors. theta energy: -47.146
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: 6
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -494.591841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.591841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.063803 (E_RNA)
where:
Base-Base interactions energy: -347.253
where: short stacking energy: -137.454
Base-Backbone interact. energy: -0.666
local terms energy: -148.145207
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -31.417
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -40.664
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: 3, replica: 4
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -498.252521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.252521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.803620 (E_RNA)
where:
Base-Base interactions energy: -360.679
where: short stacking energy: -146.842
Base-Backbone interact. energy: -2.159
local terms energy: -136.965209
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -22.186
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -37.259
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -405.960917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.960917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.690945 (E_RNA)
where:
Base-Base interactions energy: -280.853
where: short stacking energy: -112.416
Base-Backbone interact. energy: -1.381
local terms energy: -127.456318
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -26.305
Dist. restrs. and SS energy: 3.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -414.717734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.717734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.896243 (E_RNA)
where:
Base-Base interactions energy: -311.544
where: short stacking energy: -117.838
Base-Backbone interact. energy: 1.653
local terms energy: -114.005568
where:
bonds (distance) C4'-P energy: -21.137
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -24.442
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: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -441.883470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.883470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.399743 (E_RNA)
where:
Base-Base interactions energy: -316.439
where: short stacking energy: -130.687
Base-Backbone interact. energy: -0.125
local terms energy: -128.982098
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -34.764
Dist. restrs. and SS energy: 3.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -365.377532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.377532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.302755 (E_RNA)
where:
Base-Base interactions energy: -262.813
where: short stacking energy: -103.676
Base-Backbone interact. energy: -0.718
local terms energy: -103.772027
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -20.105
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -16.059
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: 8, replica: 5
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -327.301714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.301714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.422092 (E_RNA)
where:
Base-Base interactions energy: -244.050
where: short stacking energy: -104.754
Base-Backbone interact. energy: -0.695
local terms energy: -96.676380
where:
bonds (distance) C4'-P energy: -11.910
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -25.152
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -19.874
Dist. restrs. and SS energy: 14.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -531.441879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.441879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.949867 (E_RNA)
where:
Base-Base interactions energy: -382.451
where: short stacking energy: -149.760
Base-Backbone interact. energy: -0.098
local terms energy: -150.400974
where:
bonds (distance) C4'-P energy: -31.501
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -17.086
tors. eta vs tors. theta energy: -47.495
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -498.113636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.113636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.498273 (E_RNA)
where:
Base-Base interactions energy: -356.893
where: short stacking energy: -145.275
Base-Backbone interact. energy: -1.203
local terms energy: -141.402562
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -37.218
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -501.242173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.242173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.260278 (E_RNA)
where:
Base-Base interactions energy: -356.642
where: short stacking energy: -141.337
Base-Backbone interact. energy: -0.027
local terms energy: -145.591382
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -39.083
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: 4, replica: 7
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -431.525342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.525342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.005583 (E_RNA)
where:
Base-Base interactions energy: -320.638
where: short stacking energy: -117.303
Base-Backbone interact. energy: 0.665
local terms energy: -121.032297
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -21.719
Dist. restrs. and SS energy: 9.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -407.419033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.419033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.380718 (E_RNA)
where:
Base-Base interactions energy: -300.274
where: short stacking energy: -123.844
Base-Backbone interact. energy: 0.044
local terms energy: -110.151359
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -24.559
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -24.968
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -442.494685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.494685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.795472 (E_RNA)
where:
Base-Base interactions energy: -314.203
where: short stacking energy: -122.485
Base-Backbone interact. energy: -0.001
local terms energy: -132.591915
where:
bonds (distance) C4'-P energy: -15.872
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -36.432
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: 7, replica: 8
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -363.645378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.645378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.363602 (E_RNA)
where:
Base-Base interactions energy: -260.926
where: short stacking energy: -91.650
Base-Backbone interact. energy: -0.915
local terms energy: -102.522446
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -26.404
flat angles P-C4'-P energy: -11.130
tors. eta vs tors. theta energy: -22.704
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -319.593139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.593139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.397422 (E_RNA)
where:
Base-Base interactions energy: -230.868
where: short stacking energy: -91.165
Base-Backbone interact. energy: -0.552
local terms energy: -99.474836
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -9.525
tors. eta vs tors. theta energy: -18.649
Dist. restrs. and SS energy: 9.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -525.504689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.504689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.301784 (E_RNA)
where:
Base-Base interactions energy: -375.391
where: short stacking energy: -151.134
Base-Backbone interact. energy: -0.766
local terms energy: -151.144824
where:
bonds (distance) C4'-P energy: -18.844
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -512.822975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.822975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.275476 (E_RNA)
where:
Base-Base interactions energy: -366.426
where: short stacking energy: -149.055
Base-Backbone interact. energy: 0.425
local terms energy: -148.273813
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -32.984
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -38.743
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -503.020766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.020766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.763110 (E_RNA)
where:
Base-Base interactions energy: -358.213
where: short stacking energy: -148.740
Base-Backbone interact. energy: -0.740
local terms energy: -145.809635
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -40.171
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -433.426172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.426172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.605399 (E_RNA)
where:
Base-Base interactions energy: -316.095
where: short stacking energy: -115.666
Base-Backbone interact. energy: -0.989
local terms energy: -125.521718
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -26.968
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: 5, replica: 2
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -468.205757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.205757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.428787 (E_RNA)
where:
Base-Base interactions energy: -339.101
where: short stacking energy: -132.645
Base-Backbone interact. energy: -0.366
local terms energy: -132.962231
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -35.732
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -401.309777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.309777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.268533 (E_RNA)
where:
Base-Base interactions energy: -284.712
where: short stacking energy: -111.781
Base-Backbone interact. energy: -0.505
local terms energy: -117.051487
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -21.436
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -26.660
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -357.231277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.231277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.364338 (E_RNA)
where:
Base-Base interactions energy: -257.897
where: short stacking energy: -92.726
Base-Backbone interact. energy: -1.618
local terms energy: -100.848449
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -24.130
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -3.212
tors. eta vs tors. theta energy: -23.303
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -339.467099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.467099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.597292 (E_RNA)
where:
Base-Base interactions energy: -241.018
where: short stacking energy: -95.708
Base-Backbone interact. energy: -0.626
local terms energy: -106.953467
where:
bonds (distance) C4'-P energy: -19.545
bonds (distance) P-C4' energy: -21.491
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -24.643
Dist. restrs. and SS energy: 9.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -536.243366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.243366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.103616 (E_RNA)
where:
Base-Base interactions energy: -385.271
where: short stacking energy: -161.387
Base-Backbone interact. energy: -0.286
local terms energy: -151.547065
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -31.310
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -15.879
tors. eta vs tors. theta energy: -45.656
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: 2, replica: 6
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -506.901765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.901765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.003272 (E_RNA)
where:
Base-Base interactions energy: -359.660
where: short stacking energy: -146.773
Base-Backbone interact. energy: -0.229
local terms energy: -148.114145
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -23.453
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -26.517
tors. eta vs tors. theta energy: -43.189
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -476.894097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.894097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.903561 (E_RNA)
where:
Base-Base interactions energy: -351.212
where: short stacking energy: -142.230
Base-Backbone interact. energy: -1.049
local terms energy: -126.641657
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -21.918
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -33.822
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -465.235806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.235806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.193329 (E_RNA)
where:
Base-Base interactions energy: -341.445
where: short stacking energy: -133.407
Base-Backbone interact. energy: -0.004
local terms energy: -127.744897
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -26.682
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -41.515
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -442.316426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.316426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.316271 (E_RNA)
where:
Base-Base interactions energy: -330.471
where: short stacking energy: -124.104
Base-Backbone interact. energy: -0.646
local terms energy: -120.199394
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -28.064
Dist. restrs. and SS energy: 9.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -386.645411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.645411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.966643 (E_RNA)
where:
Base-Base interactions energy: -279.663
where: short stacking energy: -113.488
Base-Backbone interact. energy: -1.862
local terms energy: -106.441767
where:
bonds (distance) C4'-P energy: -20.196
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -25.378
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -363.437720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.437720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.345269 (E_RNA)
where:
Base-Base interactions energy: -245.689
where: short stacking energy: -101.493
Base-Backbone interact. energy: -0.736
local terms energy: -120.920909
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -23.898
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -25.889
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: 8, replica: 5
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -289.811912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.811912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.973640 (E_RNA)
where:
Base-Base interactions energy: -216.117
where: short stacking energy: -87.042
Base-Backbone interact. energy: -0.314
local terms energy: -85.542619
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -15.089
flat angles C4'-P-C4' energy: -22.966
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 12.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -531.116157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.116157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.675148 (E_RNA)
where:
Base-Base interactions energy: -375.875
where: short stacking energy: -161.373
Base-Backbone interact. energy: -0.173
local terms energy: -156.627024
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -47.062
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: 2, replica: 6
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -480.166859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.087080 (E_RNA)
where:
Base-Base interactions energy: -351.567
where: short stacking energy: -146.076
Base-Backbone interact. energy: -0.051
local terms energy: -129.469392
where:
bonds (distance) C4'-P energy: -22.270
bonds (distance) P-C4' energy: -20.994
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -39.756
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -470.658646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.658646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.302334 (E_RNA)
where:
Base-Base interactions energy: -343.337
where: short stacking energy: -137.305
Base-Backbone interact. energy: -0.083
local terms energy: -130.882834
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -26.600
flat angles P-C4'-P energy: -15.391
tors. eta vs tors. theta energy: -39.627
Dist. restrs. and SS energy: 3.644 (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: 4
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -467.816990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.816990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.631978 (E_RNA)
where:
Base-Base interactions energy: -333.813
where: short stacking energy: -134.292
Base-Backbone interact. energy: -0.560
local terms energy: -135.258301
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -33.712
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: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -388.326544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.326544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.355006 (E_RNA)
where:
Base-Base interactions energy: -281.661
where: short stacking energy: -111.044
Base-Backbone interact. energy: -0.523
local terms energy: -109.171065
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -19.574
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -16.121
tors. eta vs tors. theta energy: -23.981
Dist. restrs. and SS energy: 3.028 (S_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: 342
Temperature: 1.221429
Total energy: -403.329601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.329601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.287476 (E_RNA)
where:
Base-Base interactions energy: -296.029
where: short stacking energy: -106.796
Base-Backbone interact. energy: -0.984
local terms energy: -112.274251
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -25.882
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -21.179
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: 8
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -365.120740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.120740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.663720 (E_RNA)
where:
Base-Base interactions energy: -256.589
where: short stacking energy: -96.971
Base-Backbone interact. energy: -0.771
local terms energy: -109.304096
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -16.164
tors. eta vs tors. theta energy: -19.598
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: 8, replica: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -275.465975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.465975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.958628 (E_RNA)
where:
Base-Base interactions energy: -202.219
where: short stacking energy: -84.853
Base-Backbone interact. energy: -0.618
local terms energy: -89.121180
where:
bonds (distance) C4'-P energy: -16.700
bonds (distance) P-C4' energy: -12.759
flat angles C4'-P-C4' energy: -24.693
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -15.436
Dist. restrs. and SS energy: 16.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -527.486631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.486631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.226160 (E_RNA)
where:
Base-Base interactions energy: -379.692
where: short stacking energy: -157.030
Base-Backbone interact. energy: -0.150
local terms energy: -149.384785
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -44.541
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: 2, replica: 6
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -499.081776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.081776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.374767 (E_RNA)
where:
Base-Base interactions energy: -362.188
where: short stacking energy: -150.905
Base-Backbone interact. energy: -0.596
local terms energy: -137.590059
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -20.135
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -40.960
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -470.090474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.090474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.357494 (E_RNA)
where:
Base-Base interactions energy: -333.018
where: short stacking energy: -144.113
Base-Backbone interact. energy: -1.282
local terms energy: -139.057703
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -13.833
tors. eta vs tors. theta energy: -40.228
Dist. restrs. and SS energy: 3.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -456.255395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.255395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.085034 (E_RNA)
where:
Base-Base interactions energy: -329.963
where: short stacking energy: -128.557
Base-Backbone interact. energy: -1.374
local terms energy: -127.747641
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -31.701
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -399.345689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.345689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.847103 (E_RNA)
where:
Base-Base interactions energy: -288.494
where: short stacking energy: -117.241
Base-Backbone interact. energy: 1.242
local terms energy: -118.594914
where:
bonds (distance) C4'-P energy: -19.242
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -25.781
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -27.137
Dist. restrs. and SS energy: 6.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -382.286030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.286030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.790432 (E_RNA)
where:
Base-Base interactions energy: -262.883
where: short stacking energy: -101.582
Base-Backbone interact. energy: -1.192
local terms energy: -120.716121
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -27.629
Dist. restrs. and SS energy: 2.504 (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: 343
Temperature: 1.285714
Total energy: -395.941979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.941979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.289406 (E_RNA)
where:
Base-Base interactions energy: -287.718
where: short stacking energy: -114.574
Base-Backbone interact. energy: -0.539
local terms energy: -118.032891
where:
bonds (distance) C4'-P energy: -33.429
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -21.409
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -22.831
Dist. restrs. and SS energy: 10.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -273.799022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.799022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.873170 (E_RNA)
where:
Base-Base interactions energy: -205.851
where: short stacking energy: -82.373
Base-Backbone interact. energy: -0.474
local terms energy: -76.548477
where:
bonds (distance) C4'-P energy: -14.833
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -22.797
flat angles P-C4'-P energy: -10.799
tors. eta vs tors. theta energy: -10.202
Dist. restrs. and SS energy: 9.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -509.239852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.239852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.556279 (E_RNA)
where:
Base-Base interactions energy: -357.587
where: short stacking energy: -153.299
Base-Backbone interact. energy: -0.006
local terms energy: -152.963164
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -38.669
Dist. restrs. and SS energy: 1.316 (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: 344
Temperature: 0.964286
Total energy: -521.426449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.426449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.204257 (E_RNA)
where:
Base-Base interactions energy: -367.362
where: short stacking energy: -150.285
Base-Backbone interact. energy: -0.637
local terms energy: -155.205819
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -23.910
flat angles P-C4'-P energy: -28.462
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -479.485715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.485715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.919924 (E_RNA)
where:
Base-Base interactions energy: -351.909
where: short stacking energy: -133.688
Base-Backbone interact. energy: -0.570
local terms energy: -129.440638
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -22.572
flat angles C4'-P-C4' energy: -20.875
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -37.741
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -459.461822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.013899 (E_RNA)
where:
Base-Base interactions energy: -332.149
where: short stacking energy: -140.966
Base-Backbone interact. energy: -0.486
local terms energy: -129.378440
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -37.063
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -394.259551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.259551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.148082 (E_RNA)
where:
Base-Base interactions energy: -276.183
where: short stacking energy: -103.365
Base-Backbone interact. energy: -0.950
local terms energy: -119.015105
where:
bonds (distance) C4'-P energy: -28.419
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -24.438
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -22.828
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: 6, replica: 3
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -377.453247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.453247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.549414 (E_RNA)
where:
Base-Base interactions energy: -269.763
where: short stacking energy: -103.347
Base-Backbone interact. energy: 0.826
local terms energy: -113.612273
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -25.832
flat angles P-C4'-P energy: -10.765
tors. eta vs tors. theta energy: -20.770
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -391.498909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.498909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.987516 (E_RNA)
where:
Base-Base interactions energy: -282.525
where: short stacking energy: -118.498
Base-Backbone interact. energy: 0.184
local terms energy: -117.646290
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -21.767
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -25.467
Dist. restrs. and SS energy: 8.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -285.675040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.675040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.608177 (E_RNA)
where:
Base-Base interactions energy: -194.744
where: short stacking energy: -76.363
Base-Backbone interact. energy: -0.338
local terms energy: -105.423878
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -19.748
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -19.057
Dist. restrs. and SS energy: 12.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -511.106789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.106789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.696881 (E_RNA)
where:
Base-Base interactions energy: -372.072
where: short stacking energy: -157.152
Base-Backbone interact. energy: -0.490
local terms energy: -140.134538
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -26.967
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -41.464
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: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -530.047098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.047098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.660971 (E_RNA)
where:
Base-Base interactions energy: -382.562
where: short stacking energy: -157.161
Base-Backbone interact. energy: -0.039
local terms energy: -149.059802
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -48.685
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -470.467200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.467200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.592061 (E_RNA)
where:
Base-Base interactions energy: -336.735
where: short stacking energy: -127.205
Base-Backbone interact. energy: -0.511
local terms energy: -136.345964
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -37.622
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -458.027996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.027996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.415946 (E_RNA)
where:
Base-Base interactions energy: -327.539
where: short stacking energy: -131.533
Base-Backbone interact. energy: -0.122
local terms energy: -132.754710
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -35.290
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: 5, replica: 8
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -397.210643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.430874 (E_RNA)
where:
Base-Base interactions energy: -277.059
where: short stacking energy: -125.432
Base-Backbone interact. energy: 0.388
local terms energy: -122.759729
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -27.139
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -398.626064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.626064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.279559 (E_RNA)
where:
Base-Base interactions energy: -300.313
where: short stacking energy: -109.647
Base-Backbone interact. energy: -1.285
local terms energy: -105.681466
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -9.873
tors. eta vs tors. theta energy: -30.354
Dist. restrs. and SS energy: 8.653 (S_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: 345
Temperature: 1.285714
Total energy: -348.165286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.165286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.870278 (E_RNA)
where:
Base-Base interactions energy: -266.322
where: short stacking energy: -98.312
Base-Backbone interact. energy: 1.822
local terms energy: -90.371073
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -21.769
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -9.370
Dist. restrs. and SS energy: 6.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -269.204322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.204322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.223354 (E_RNA)
where:
Base-Base interactions energy: -190.473
where: short stacking energy: -77.413
Base-Backbone interact. energy: 0.034
local terms energy: -95.784779
where:
bonds (distance) C4'-P energy: -21.822
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -14.050
tors. eta vs tors. theta energy: -14.438
Dist. restrs. and SS energy: 17.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -535.293589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.293589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.955825 (E_RNA)
where:
Base-Base interactions energy: -384.378
where: short stacking energy: -160.470
Base-Backbone interact. energy: -0.019
local terms energy: -152.558904
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -31.092
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -512.853135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.853135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.902299 (E_RNA)
where:
Base-Base interactions energy: -367.235
where: short stacking energy: -148.055
Base-Backbone interact. energy: -0.018
local terms energy: -146.649906
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -43.689
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: 3, replica: 2
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -470.213477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.213477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.205675 (E_RNA)
where:
Base-Base interactions energy: -344.652
where: short stacking energy: -148.925
Base-Backbone interact. energy: -0.115
local terms energy: -128.437990
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -18.003
tors. eta vs tors. theta energy: -35.156
Dist. restrs. and SS energy: 2.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -463.977664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.977664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.908715 (E_RNA)
where:
Base-Base interactions energy: -334.629
where: short stacking energy: -132.624
Base-Backbone interact. energy: -0.632
local terms energy: -134.647307
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -34.524
Dist. restrs. and SS energy: 5.931 (S_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: -391.934060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.934060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.691674 (E_RNA)
where:
Base-Base interactions energy: -282.370
where: short stacking energy: -111.325
Base-Backbone interact. energy: -0.505
local terms energy: -117.816450
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -22.337
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -27.105
Dist. restrs. and SS energy: 8.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -399.161750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.161750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.227893 (E_RNA)
where:
Base-Base interactions energy: -268.552
where: short stacking energy: -106.153
Base-Backbone interact. energy: 0.338
local terms energy: -133.013574
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -28.699
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: 7, replica: 3
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -362.319516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.319516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.922783 (E_RNA)
where:
Base-Base interactions energy: -256.002
where: short stacking energy: -95.421
Base-Backbone interact. energy: -0.548
local terms energy: -108.372701
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -22.547
flat angles C4'-P-C4' energy: -26.136
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -20.712
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -259.649198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.649198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.057027 (E_RNA)
where:
Base-Base interactions energy: -171.653
where: short stacking energy: -64.908
Base-Backbone interact. energy: 0.839
local terms energy: -103.243248
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -21.626
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -13.283
Dist. restrs. and SS energy: 14.408 (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: 347
Temperature: 0.900000
Total energy: -539.212530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.212530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.216725 (E_RNA)
where:
Base-Base interactions energy: -376.345
where: short stacking energy: -166.953
Base-Backbone interact. energy: -0.254
local terms energy: -163.617201
where:
bonds (distance) C4'-P energy: -29.293
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -50.136
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -508.210262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.210262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.108404 (E_RNA)
where:
Base-Base interactions energy: -367.133
where: short stacking energy: -146.939
Base-Backbone interact. energy: -1.357
local terms energy: -140.618013
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -43.791
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -494.785628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.785628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.618871 (E_RNA)
where:
Base-Base interactions energy: -353.979
where: short stacking energy: -148.596
Base-Backbone interact. energy: -0.014
local terms energy: -143.625700
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -25.439
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -39.520
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -406.143200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.143200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.198226 (E_RNA)
where:
Base-Base interactions energy: -289.827
where: short stacking energy: -108.283
Base-Backbone interact. energy: -0.338
local terms energy: -125.987163
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -28.209
Dist. restrs. and SS energy: 9.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -449.958278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.958278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.150669 (E_RNA)
where:
Base-Base interactions energy: -325.651
where: short stacking energy: -129.123
Base-Backbone interact. energy: -0.389
local terms energy: -126.110786
where:
bonds (distance) C4'-P energy: -23.529
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -27.026
flat angles P-C4'-P energy: -18.178
tors. eta vs tors. theta energy: -33.582
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: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -383.273600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.273600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.773086 (E_RNA)
where:
Base-Base interactions energy: -269.729
where: short stacking energy: -105.708
Base-Backbone interact. energy: -0.763
local terms energy: -115.281335
where:
bonds (distance) C4'-P energy: -20.227
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -26.471
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -366.265835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.265835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.140112 (E_RNA)
where:
Base-Base interactions energy: -262.127
where: short stacking energy: -104.142
Base-Backbone interact. energy: -0.267
local terms energy: -107.746393
where:
bonds (distance) C4'-P energy: -19.780
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -21.975
Dist. restrs. and SS energy: 3.874 (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: 5
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -242.310202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.503085 (E_RNA)
where:
Base-Base interactions energy: -178.649
where: short stacking energy: -72.773
Base-Backbone interact. energy: 1.678
local terms energy: -79.804100
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -24.597
flat angles C4'-P-C4' energy: -21.941
flat angles P-C4'-P energy: -2.644
tors. eta vs tors. theta energy: -12.613
Dist. restrs. and SS energy: 13.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -518.428850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.428850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.342232 (E_RNA)
where:
Base-Base interactions energy: -371.186
where: short stacking energy: -151.884
Base-Backbone interact. energy: -0.230
local terms energy: -147.926366
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 0.913 (S_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: -520.902072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.902072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.205705 (E_RNA)
where:
Base-Base interactions energy: -376.087
where: short stacking energy: -153.885
Base-Backbone interact. energy: -0.064
local terms energy: -146.054352
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -19.664
tors. eta vs tors. theta energy: -47.762
Dist. restrs. and SS energy: 1.304 (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: 348
Temperature: 1.028571
Total energy: -485.410717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.410717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.095926 (E_RNA)
where:
Base-Base interactions energy: -341.787
where: short stacking energy: -144.087
Base-Backbone interact. energy: -0.035
local terms energy: -147.273825
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -37.255
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: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -411.262017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.262017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.691404 (E_RNA)
where:
Base-Base interactions energy: -313.578
where: short stacking energy: -116.990
Base-Backbone interact. energy: -0.143
local terms energy: -105.970388
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -23.150
Dist. restrs. and SS energy: 8.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -441.884610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.884610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.203643 (E_RNA)
where:
Base-Base interactions energy: -312.842
where: short stacking energy: -126.790
Base-Backbone interact. energy: -0.599
local terms energy: -129.763571
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -25.355
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -18.456
tors. eta vs tors. theta energy: -34.714
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: 6, replica: 8
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -371.564956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.564956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.014392 (E_RNA)
where:
Base-Base interactions energy: -268.955
where: short stacking energy: -97.875
Base-Backbone interact. energy: -0.689
local terms energy: -108.370786
where:
bonds (distance) C4'-P energy: -26.990
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -21.837
flat angles P-C4'-P energy: -18.232
tors. eta vs tors. theta energy: -18.889
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: 7, replica: 3
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -362.030031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.030031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.801299 (E_RNA)
where:
Base-Base interactions energy: -256.558
where: short stacking energy: -101.625
Base-Backbone interact. energy: -1.400
local terms energy: -107.843650
where:
bonds (distance) C4'-P energy: -22.582
bonds (distance) P-C4' energy: -13.054
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -24.672
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -277.660163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.660163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.428710 (E_RNA)
where:
Base-Base interactions energy: -186.779
where: short stacking energy: -93.916
Base-Backbone interact. energy: -0.302
local terms energy: -112.349374
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -16.602
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -28.272
Dist. restrs. and SS energy: 21.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -520.254522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.254522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.477699 (E_RNA)
where:
Base-Base interactions energy: -373.144
where: short stacking energy: -155.243
Base-Backbone interact. energy: -0.077
local terms energy: -148.255923
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -44.957
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -511.638186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.638186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.089551 (E_RNA)
where:
Base-Base interactions energy: -360.611
where: short stacking energy: -141.344
Base-Backbone interact. energy: -0.300
local terms energy: -153.178254
where:
bonds (distance) C4'-P energy: -30.271
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -41.799
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -488.707951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.707951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.794748 (E_RNA)
where:
Base-Base interactions energy: -356.670
where: short stacking energy: -157.483
Base-Backbone interact. energy: -0.308
local terms energy: -135.816883
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -23.177
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -38.212
Dist. restrs. and SS energy: 4.087 (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: 4
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -449.021152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.021152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.175567 (E_RNA)
where:
Base-Base interactions energy: -323.217
where: short stacking energy: -119.768
Base-Backbone interact. energy: -0.326
local terms energy: -127.633011
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -19.839
flat angles P-C4'-P energy: -16.942
tors. eta vs tors. theta energy: -32.011
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -418.879663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.879663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.121534 (E_RNA)
where:
Base-Base interactions energy: -320.668
where: short stacking energy: -120.354
Base-Backbone interact. energy: -0.909
local terms energy: -106.544724
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -13.340
tors. eta vs tors. theta energy: -24.553
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: 6, replica: 8
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -375.154157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.154157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.827507 (E_RNA)
where:
Base-Base interactions energy: -270.656
where: short stacking energy: -96.542
Base-Backbone interact. energy: -0.454
local terms energy: -106.716780
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -24.216
flat angles C4'-P-C4' energy: -25.025
flat angles P-C4'-P energy: -15.631
tors. eta vs tors. theta energy: -19.099
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: 7, replica: 3
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -354.688322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.688322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.402937 (E_RNA)
where:
Base-Base interactions energy: -250.807
where: short stacking energy: -100.909
Base-Backbone interact. energy: 1.419
local terms energy: -110.014927
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -13.250
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -26.973
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -289.816933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.816933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.764441 (E_RNA)
where:
Base-Base interactions energy: -204.025
where: short stacking energy: -91.595
Base-Backbone interact. energy: -0.163
local terms energy: -105.279454
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -22.254
Dist. restrs. and SS energy: 17.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -527.052864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.052864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.929083 (E_RNA)
where:
Base-Base interactions energy: -372.019
where: short stacking energy: -151.904
Base-Backbone interact. energy: -0.004
local terms energy: -156.906141
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -45.197
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -504.602077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.602077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.206911 (E_RNA)
where:
Base-Base interactions energy: -366.721
where: short stacking energy: -153.649
Base-Backbone interact. energy: -0.002
local terms energy: -139.484052
where:
bonds (distance) C4'-P energy: -20.742
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -42.480
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -484.545443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.545443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.718526 (E_RNA)
where:
Base-Base interactions energy: -354.769
where: short stacking energy: -147.664
Base-Backbone interact. energy: -0.131
local terms energy: -132.818494
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -25.112
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -39.451
Dist. restrs. and SS energy: 3.173 (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: 4
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -437.221410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.221410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.952881 (E_RNA)
where:
Base-Base interactions energy: -320.416
where: short stacking energy: -126.432
Base-Backbone interact. energy: -0.343
local terms energy: -118.558865
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -20.297
flat angles P-C4'-P energy: -16.967
tors. eta vs tors. theta energy: -30.055
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -432.360744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.360744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.729325 (E_RNA)
where:
Base-Base interactions energy: -312.208
where: short stacking energy: -126.265
Base-Backbone interact. energy: -0.502
local terms energy: -131.138035
where:
bonds (distance) C4'-P energy: -30.888
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -26.197
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -31.164
Dist. restrs. and SS energy: 10.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -354.032865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.032865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.851843 (E_RNA)
where:
Base-Base interactions energy: -245.666
where: short stacking energy: -85.314
Base-Backbone interact. energy: -0.517
local terms energy: -109.668898
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -18.674
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -18.782
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: 7, replica: 3
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -352.922023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.922023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.511566 (E_RNA)
where:
Base-Base interactions energy: -244.181
where: short stacking energy: -90.787
Base-Backbone interact. energy: -0.656
local terms energy: -113.674649
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -24.030
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -27.281
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -268.364340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.364340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.652220 (E_RNA)
where:
Base-Base interactions energy: -178.571
where: short stacking energy: -75.619
Base-Backbone interact. energy: 0.976
local terms energy: -113.057836
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -20.898
flat angles C4'-P-C4' energy: -26.094
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -21.390
Dist. restrs. and SS energy: 22.288 (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: 351
Temperature: 0.900000
Total energy: -535.452476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.452476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.841522 (E_RNA)
where:
Base-Base interactions energy: -388.285
where: short stacking energy: -154.370
Base-Backbone interact. energy: -0.417
local terms energy: -148.139728
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -44.988
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: 2, replica: 2
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -480.002433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.002433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.132111 (E_RNA)
where:
Base-Base interactions energy: -344.899
where: short stacking energy: -143.346
Base-Backbone interact. energy: -0.322
local terms energy: -138.910966
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -35.431
Dist. restrs. and SS energy: 4.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -495.689148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.689148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.568898 (E_RNA)
where:
Base-Base interactions energy: -356.462
where: short stacking energy: -153.328
Base-Backbone interact. energy: -0.055
local terms energy: -140.051409
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -42.445
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: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -445.125694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.125694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.544153 (E_RNA)
where:
Base-Base interactions energy: -317.109
where: short stacking energy: -121.945
Base-Backbone interact. energy: -0.680
local terms energy: -138.755089
where:
bonds (distance) C4'-P energy: -26.046
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -34.966
Dist. restrs. and SS energy: 11.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -450.429989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.429989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.208668 (E_RNA)
where:
Base-Base interactions energy: -316.361
where: short stacking energy: -121.798
Base-Backbone interact. energy: -1.089
local terms energy: -134.758781
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -19.082
tors. eta vs tors. theta energy: -33.547
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -372.753748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.753748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.080210 (E_RNA)
where:
Base-Base interactions energy: -259.745
where: short stacking energy: -100.654
Base-Backbone interact. energy: -0.439
local terms energy: -115.896865
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -23.360
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -22.156
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -376.487456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.487456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.066152 (E_RNA)
where:
Base-Base interactions energy: -276.083
where: short stacking energy: -115.870
Base-Backbone interact. energy: -0.493
local terms energy: -107.489621
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -23.131
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -23.656
Dist. restrs. and SS energy: 7.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -289.376729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.376729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.446373 (E_RNA)
where:
Base-Base interactions energy: -189.575
where: short stacking energy: -80.330
Base-Backbone interact. energy: -1.112
local terms energy: -111.759199
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -23.610
flat angles P-C4'-P energy: -14.768
tors. eta vs tors. theta energy: -21.773
Dist. restrs. and SS energy: 13.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -533.535197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.535197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.025715 (E_RNA)
where:
Base-Base interactions energy: -390.554
where: short stacking energy: -161.146
Base-Backbone interact. energy: -0.163
local terms energy: -144.308772
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -42.430
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: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -495.476951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.476951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.539339 (E_RNA)
where:
Base-Base interactions energy: -357.754
where: short stacking energy: -139.746
Base-Backbone interact. energy: 1.275
local terms energy: -142.060755
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -24.485
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -39.490
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: 3, replica: 6
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -501.551866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.791429 (E_RNA)
where:
Base-Base interactions energy: -362.087
where: short stacking energy: -147.307
Base-Backbone interact. energy: -0.049
local terms energy: -140.655553
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -40.224
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: 4, replica: 7
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -432.488661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.488661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.852379 (E_RNA)
where:
Base-Base interactions energy: -313.503
where: short stacking energy: -119.331
Base-Backbone interact. energy: 1.122
local terms energy: -128.471074
where:
bonds (distance) C4'-P energy: -21.448
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -33.781
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -27.160
Dist. restrs. and SS energy: 8.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -438.574643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.574643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.761371 (E_RNA)
where:
Base-Base interactions energy: -310.809
where: short stacking energy: -116.825
Base-Backbone interact. energy: -0.219
local terms energy: -128.845196
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -29.475
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -367.525849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.525849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.202476 (E_RNA)
where:
Base-Base interactions energy: -270.298
where: short stacking energy: -105.325
Base-Backbone interact. energy: -0.696
local terms energy: -98.208685
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -21.929
flat angles P-C4'-P energy: -8.047
tors. eta vs tors. theta energy: -23.229
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -388.025069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.025069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.460611 (E_RNA)
where:
Base-Base interactions energy: -274.730
where: short stacking energy: -117.095
Base-Backbone interact. energy: -1.820
local terms energy: -112.910285
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -18.895
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -14.634
tors. eta vs tors. theta energy: -30.593
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: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -283.352201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.352201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.535903 (E_RNA)
where:
Base-Base interactions energy: -201.602
where: short stacking energy: -72.864
Base-Backbone interact. energy: 1.477
local terms energy: -92.411142
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: -19.370
Dist. restrs. and SS energy: 9.184 (S_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: 353
Temperature: 0.900000
Total energy: -524.185362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.185362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.231387 (E_RNA)
where:
Base-Base interactions energy: -386.972
where: short stacking energy: -154.352
Base-Backbone interact. energy: -0.002
local terms energy: -138.257441
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -40.761
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: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -495.689644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.689644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.776956 (E_RNA)
where:
Base-Base interactions energy: -355.431
where: short stacking energy: -148.310
Base-Backbone interact. energy: -0.241
local terms energy: -141.105544
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -37.317
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: 2
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -492.710642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.710642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.207980 (E_RNA)
where:
Base-Base interactions energy: -362.807
where: short stacking energy: -138.688
Base-Backbone interact. energy: -0.839
local terms energy: -132.561157
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -39.700
Dist. restrs. and SS energy: 3.497 (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: 353
Temperature: 1.092857
Total energy: -442.160956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.160956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.458443 (E_RNA)
where:
Base-Base interactions energy: -307.756
where: short stacking energy: -119.426
Base-Backbone interact. energy: -1.017
local terms energy: -136.685069
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -33.679
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -430.237242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.237242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.009935 (E_RNA)
where:
Base-Base interactions energy: -320.028
where: short stacking energy: -118.614
Base-Backbone interact. energy: 0.857
local terms energy: -122.838952
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -14.479
tors. eta vs tors. theta energy: -24.723
Dist. restrs. and SS energy: 11.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -401.789191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.789191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.006126 (E_RNA)
where:
Base-Base interactions energy: -289.079
where: short stacking energy: -119.010
Base-Backbone interact. energy: -1.030
local terms energy: -112.896816
where:
bonds (distance) C4'-P energy: -21.618
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -14.958
tors. eta vs tors. theta energy: -25.485
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: 7, replica: 3
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -405.020833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.864574 (E_RNA)
where:
Base-Base interactions energy: -287.493
where: short stacking energy: -120.814
Base-Backbone interact. energy: -0.552
local terms energy: -118.819736
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -27.666
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -282.266588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.266588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.876988 (E_RNA)
where:
Base-Base interactions energy: -200.913
where: short stacking energy: -80.138
Base-Backbone interact. energy: 0.667
local terms energy: -92.631144
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -18.031
flat angles C4'-P-C4' energy: -24.172
flat angles P-C4'-P energy: -3.508
tors. eta vs tors. theta energy: -19.795
Dist. restrs. and SS energy: 10.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -540.870772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.870772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.494245 (E_RNA)
where:
Base-Base interactions energy: -381.950
where: short stacking energy: -159.755
Base-Backbone interact. energy: -0.001
local terms energy: -160.543403
where:
bonds (distance) C4'-P energy: -32.206
bonds (distance) P-C4' energy: -23.863
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -49.949
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: 6
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -505.108394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.108394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.534556 (E_RNA)
where:
Base-Base interactions energy: -359.275
where: short stacking energy: -143.627
Base-Backbone interact. energy: 1.599
local terms energy: -148.858518
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -40.833
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: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -487.759801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.759801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.760716 (E_RNA)
where:
Base-Base interactions energy: -356.538
where: short stacking energy: -145.207
Base-Backbone interact. energy: -0.143
local terms energy: -134.079945
where:
bonds (distance) C4'-P energy: -23.314
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -34.886
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: 4, replica: 4
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -433.967199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.967199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.378074 (E_RNA)
where:
Base-Base interactions energy: -319.665
where: short stacking energy: -112.486
Base-Backbone interact. energy: -0.621
local terms energy: -115.091483
where:
bonds (distance) C4'-P energy: -21.225
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -25.919
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -419.947212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.947212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.164712 (E_RNA)
where:
Base-Base interactions energy: -311.324
where: short stacking energy: -121.678
Base-Backbone interact. energy: -0.939
local terms energy: -114.901326
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -31.020
Dist. restrs. and SS energy: 7.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -386.297325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.297325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.477668 (E_RNA)
where:
Base-Base interactions energy: -274.297
where: short stacking energy: -108.165
Base-Backbone interact. energy: -0.368
local terms energy: -113.812554
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -20.692
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -383.257779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.257779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.930833 (E_RNA)
where:
Base-Base interactions energy: -265.683
where: short stacking energy: -107.806
Base-Backbone interact. energy: -0.590
local terms energy: -119.658285
where:
bonds (distance) C4'-P energy: -23.253
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -20.987
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -30.676
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: 8, replica: 5
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -272.467476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.467476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.350343 (E_RNA)
where:
Base-Base interactions energy: -191.331
where: short stacking energy: -75.780
Base-Backbone interact. energy: 0.056
local terms energy: -93.074685
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -22.695
flat angles P-C4'-P energy: -12.313
tors. eta vs tors. theta energy: -16.855
Dist. restrs. and SS energy: 11.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -532.101174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.101174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.469081 (E_RNA)
where:
Base-Base interactions energy: -380.230
where: short stacking energy: -160.104
Base-Backbone interact. energy: -0.002
local terms energy: -154.236957
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -44.753
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: 2, replica: 2
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -492.785472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.785472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.563450 (E_RNA)
where:
Base-Base interactions energy: -352.937
where: short stacking energy: -137.496
Base-Backbone interact. energy: -0.228
local terms energy: -143.399161
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -37.246
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -499.637265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.637265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.458172 (E_RNA)
where:
Base-Base interactions energy: -354.783
where: short stacking energy: -148.979
Base-Backbone interact. energy: -0.307
local terms energy: -145.368587
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -17.775
tors. eta vs tors. theta energy: -41.303
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -423.375298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.375298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.568092 (E_RNA)
where:
Base-Base interactions energy: -299.975
where: short stacking energy: -110.844
Base-Backbone interact. energy: -0.736
local terms energy: -132.447212
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -22.660
Dist. restrs. and SS energy: 8.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -431.176235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.176235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.628886 (E_RNA)
where:
Base-Base interactions energy: -311.553
where: short stacking energy: -125.230
Base-Backbone interact. energy: 0.044
local terms energy: -121.119785
where:
bonds (distance) C4'-P energy: -30.732
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -23.146
flat angles P-C4'-P energy: -17.105
tors. eta vs tors. theta energy: -30.987
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -403.878397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.878397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.686073 (E_RNA)
where:
Base-Base interactions energy: -270.359
where: short stacking energy: -114.288
Base-Backbone interact. energy: -1.021
local terms energy: -135.305571
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -29.681
Dist. restrs. and SS energy: 2.808 (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: 8
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -364.168022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.168022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.254554 (E_RNA)
where:
Base-Base interactions energy: -273.133
where: short stacking energy: -97.816
Base-Backbone interact. energy: -0.063
local terms energy: -93.058790
where:
bonds (distance) C4'-P energy: -17.876
bonds (distance) P-C4' energy: -13.987
flat angles C4'-P-C4' energy: -22.224
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -15.828
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -281.685613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.685613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.264909 (E_RNA)
where:
Base-Base interactions energy: -205.814
where: short stacking energy: -84.054
Base-Backbone interact. energy: -0.343
local terms energy: -87.107985
where:
bonds (distance) C4'-P energy: -20.335
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -23.983
flat angles P-C4'-P energy: -5.213
tors. eta vs tors. theta energy: -13.153
Dist. restrs. and SS energy: 11.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -541.124904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.124904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.182825 (E_RNA)
where:
Base-Base interactions energy: -385.395
where: short stacking energy: -161.337
Base-Backbone interact. energy: -0.689
local terms energy: -157.098435
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -34.124
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -46.335
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: 2, replica: 2
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -490.861681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.861681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.629140 (E_RNA)
where:
Base-Base interactions energy: -353.634
where: short stacking energy: -138.266
Base-Backbone interact. energy: -0.674
local terms energy: -139.321050
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -31.190
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -36.609
Dist. restrs. and SS energy: 2.767 (S_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: 356
Temperature: 1.028571
Total energy: -495.812961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.812961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.984349 (E_RNA)
where:
Base-Base interactions energy: -358.255
where: short stacking energy: -157.066
Base-Backbone interact. energy: -0.005
local terms energy: -138.724243
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -22.877
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -41.616
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -435.567197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.567197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.875026 (E_RNA)
where:
Base-Base interactions energy: -314.621
where: short stacking energy: -125.148
Base-Backbone interact. energy: -0.821
local terms energy: -125.432137
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -13.350
tors. eta vs tors. theta energy: -29.825
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -410.288728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.288728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.202033 (E_RNA)
where:
Base-Base interactions energy: -285.039
where: short stacking energy: -112.647
Base-Backbone interact. energy: -0.859
local terms energy: -125.303512
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -28.377
Dist. restrs. and SS energy: 0.913 (S_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: 356
Temperature: 1.221429
Total energy: -398.514336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.514336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.430298 (E_RNA)
where:
Base-Base interactions energy: -272.512
where: short stacking energy: -103.826
Base-Backbone interact. energy: -0.828
local terms energy: -127.090044
where:
bonds (distance) C4'-P energy: -29.385
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -20.294
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: 7, replica: 5
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -309.529813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.529813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.753930 (E_RNA)
where:
Base-Base interactions energy: -207.022
where: short stacking energy: -86.768
Base-Backbone interact. energy: -0.985
local terms energy: -110.848120
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -22.598
flat angles C4'-P-C4' energy: -26.513
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: -17.693
Dist. restrs. and SS energy: 9.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -342.260709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.260709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.912219 (E_RNA)
where:
Base-Base interactions energy: -250.278
where: short stacking energy: -96.082
Base-Backbone interact. energy: -0.820
local terms energy: -93.813994
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -14.950
tors. eta vs tors. theta energy: -20.987
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: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -526.459834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.459834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.059124 (E_RNA)
where:
Base-Base interactions energy: -369.579
where: short stacking energy: -162.500
Base-Backbone interact. energy: -0.191
local terms energy: -159.288719
where:
bonds (distance) C4'-P energy: -20.431
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -27.350
tors. eta vs tors. theta energy: -47.760
Dist. restrs. and SS energy: 2.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -521.819335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.819335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.997986 (E_RNA)
where:
Base-Base interactions energy: -374.029
where: short stacking energy: -158.062
Base-Backbone interact. energy: -0.029
local terms energy: -148.939958
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -43.330
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -496.539171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.539171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.076095 (E_RNA)
where:
Base-Base interactions energy: -367.563
where: short stacking energy: -148.454
Base-Backbone interact. energy: -0.069
local terms energy: -131.444179
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -35.653
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: 4
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -408.582132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.582132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.072838 (E_RNA)
where:
Base-Base interactions energy: -290.090
where: short stacking energy: -106.946
Base-Backbone interact. energy: -0.035
local terms energy: -119.947475
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -25.498
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -26.400
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: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -435.346691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.346691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.875163 (E_RNA)
where:
Base-Base interactions energy: -319.770
where: short stacking energy: -114.781
Base-Backbone interact. energy: 2.262
local terms energy: -123.869566
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -26.492
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -396.399635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.399635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.745168 (E_RNA)
where:
Base-Base interactions energy: -274.695
where: short stacking energy: -105.216
Base-Backbone interact. energy: 0.215
local terms energy: -124.265376
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -30.844
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -27.600
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -314.318932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.318932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.092408 (E_RNA)
where:
Base-Base interactions energy: -221.848
where: short stacking energy: -88.171
Base-Backbone interact. energy: -0.093
local terms energy: -103.151806
where:
bonds (distance) C4'-P energy: -14.647
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -20.352
Dist. restrs. and SS energy: 10.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -332.861142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.861142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.063589 (E_RNA)
where:
Base-Base interactions energy: -241.955
where: short stacking energy: -95.562
Base-Backbone interact. energy: -0.122
local terms energy: -93.985712
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -19.524
flat angles P-C4'-P energy: -7.659
tors. eta vs tors. theta energy: -20.238
Dist. restrs. and SS energy: 3.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -524.872310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.872310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.550431 (E_RNA)
where:
Base-Base interactions energy: -371.092
where: short stacking energy: -159.458
Base-Backbone interact. energy: -0.010
local terms energy: -155.448334
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -44.276
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -514.495715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.495715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.164629 (E_RNA)
where:
Base-Base interactions energy: -368.044
where: short stacking energy: -150.914
Base-Backbone interact. energy: -0.011
local terms energy: -149.109709
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -43.758
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -496.430248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.430248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.502891 (E_RNA)
where:
Base-Base interactions energy: -359.812
where: short stacking energy: -143.736
Base-Backbone interact. energy: -0.079
local terms energy: -138.611990
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -24.654
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -37.608
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: 4, replica: 4
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -433.451403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.451403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.276354 (E_RNA)
where:
Base-Base interactions energy: -318.605
where: short stacking energy: -128.321
Base-Backbone interact. energy: -0.510
local terms energy: -115.161236
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -21.829
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -26.195
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: 358
Temperature: 1.157143
Total energy: -427.139465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.139465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.305260 (E_RNA)
where:
Base-Base interactions energy: -310.855
where: short stacking energy: -118.107
Base-Backbone interact. energy: 1.098
local terms energy: -126.548155
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -18.559
tors. eta vs tors. theta energy: -30.875
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: 6, replica: 3
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -397.873512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.873512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.594817 (E_RNA)
where:
Base-Base interactions energy: -283.691
where: short stacking energy: -117.468
Base-Backbone interact. energy: -1.474
local terms energy: -117.429495
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -29.661
Dist. restrs. and SS energy: 4.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -349.676448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.676448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.699814 (E_RNA)
where:
Base-Base interactions energy: -238.973
where: short stacking energy: -92.556
Base-Backbone interact. energy: -0.999
local terms energy: -114.727799
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -23.426
flat angles P-C4'-P energy: -16.144
tors. eta vs tors. theta energy: -24.986
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -308.093760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.093760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.307153 (E_RNA)
where:
Base-Base interactions energy: -202.659
where: short stacking energy: -88.036
Base-Backbone interact. energy: -0.697
local terms energy: -115.951593
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -22.917
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -23.964
Dist. restrs. and SS energy: 11.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -530.289693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.289693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.832439 (E_RNA)
where:
Base-Base interactions energy: -382.625
where: short stacking energy: -164.029
Base-Backbone interact. energy: -0.003
local terms energy: -149.204371
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -29.305
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -44.086
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: 1
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -525.209400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.209400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.501008 (E_RNA)
where:
Base-Base interactions energy: -374.855
where: short stacking energy: -154.576
Base-Backbone interact. energy: -0.005
local terms energy: -152.641106
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -29.542
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -43.412
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -474.144241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.144241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.929099 (E_RNA)
where:
Base-Base interactions energy: -348.973
where: short stacking energy: -140.490
Base-Backbone interact. energy: -0.045
local terms energy: -127.911356
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -19.602
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -32.307
Dist. restrs. and SS energy: 2.785 (S_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: 359
Temperature: 1.092857
Total energy: -427.580858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.580858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.262922 (E_RNA)
where:
Base-Base interactions energy: -315.256
where: short stacking energy: -126.782
Base-Backbone interact. energy: 1.608
local terms energy: -124.715822
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -27.639
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -31.853
Dist. restrs. and SS energy: 10.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -440.065866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.065866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.765921 (E_RNA)
where:
Base-Base interactions energy: -316.414
where: short stacking energy: -127.803
Base-Backbone interact. energy: -1.304
local terms energy: -125.047557
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -30.365
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -333.868386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.868386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.974811 (E_RNA)
where:
Base-Base interactions energy: -234.886
where: short stacking energy: -84.279
Base-Backbone interact. energy: -0.855
local terms energy: -104.234388
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -25.061
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -19.555
Dist. restrs. and SS energy: 6.106 (S_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: 359
Temperature: 1.285714
Total energy: -382.227699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.227699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.687646 (E_RNA)
where:
Base-Base interactions energy: -267.774
where: short stacking energy: -103.066
Base-Backbone interact. energy: -0.789
local terms energy: -115.124347
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -22.018
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -24.407
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -304.196946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.196946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.172790 (E_RNA)
where:
Base-Base interactions energy: -214.213
where: short stacking energy: -86.663
Base-Backbone interact. energy: 0.252
local terms energy: -98.211086
where:
bonds (distance) C4'-P energy: -18.261
bonds (distance) P-C4' energy: -28.560
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -8.614
tors. eta vs tors. theta energy: -18.684
Dist. restrs. and SS energy: 7.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -526.403155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.403155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.671178 (E_RNA)
where:
Base-Base interactions energy: -367.275
where: short stacking energy: -162.855
Base-Backbone interact. energy: -0.011
local terms energy: -161.385125
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -48.240
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: 2, replica: 6
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -511.730441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.730441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.308898 (E_RNA)
where:
Base-Base interactions energy: -378.789
where: short stacking energy: -154.230
Base-Backbone interact. energy: -0.048
local terms energy: -134.471513
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -28.765
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -43.264
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: 3, replica: 2
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -479.933234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.933234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.857310 (E_RNA)
where:
Base-Base interactions energy: -345.410
where: short stacking energy: -144.684
Base-Backbone interact. energy: -0.103
local terms energy: -136.343768
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -36.212
Dist. restrs. and SS energy: 1.924 (S_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: -423.417595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.417595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.396285 (E_RNA)
where:
Base-Base interactions energy: -311.957
where: short stacking energy: -124.237
Base-Backbone interact. energy: 0.370
local terms energy: -126.091985
where:
bonds (distance) C4'-P energy: -20.702
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -27.046
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -25.049
Dist. restrs. and SS energy: 13.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -439.127828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.127828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.017625 (E_RNA)
where:
Base-Base interactions energy: -330.894
where: short stacking energy: -139.936
Base-Backbone interact. energy: 0.967
local terms energy: -112.090873
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -10.272
flat angles C4'-P-C4' energy: -25.216
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -34.066
Dist. restrs. and SS energy: 2.890 (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: 8
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -347.359261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.359261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.085762 (E_RNA)
where:
Base-Base interactions energy: -248.899
where: short stacking energy: -90.360
Base-Backbone interact. energy: 1.901
local terms energy: -110.087629
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -20.460
Dist. restrs. and SS energy: 9.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -387.580396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.580396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.805376 (E_RNA)
where:
Base-Base interactions energy: -270.261
where: short stacking energy: -109.015
Base-Backbone interact. energy: -0.354
local terms energy: -122.190642
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -24.330
Dist. restrs. and SS energy: 5.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -246.506451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.506451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.026237 (E_RNA)
where:
Base-Base interactions energy: -174.754
where: short stacking energy: -78.175
Base-Backbone interact. energy: -0.828
local terms energy: -81.444716
where:
bonds (distance) C4'-P energy: -13.512
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -10.270
tors. eta vs tors. theta energy: -15.192
Dist. restrs. and SS energy: 10.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -532.540688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.540688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.666498 (E_RNA)
where:
Base-Base interactions energy: -380.054
where: short stacking energy: -161.019
Base-Backbone interact. energy: -0.003
local terms energy: -154.609157
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -25.545
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -512.258029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.258029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.266378 (E_RNA)
where:
Base-Base interactions energy: -359.522
where: short stacking energy: -154.197
Base-Backbone interact. energy: -0.281
local terms energy: -153.463438
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -44.038
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -465.317568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.317568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.905339 (E_RNA)
where:
Base-Base interactions energy: -325.548
where: short stacking energy: -127.207
Base-Backbone interact. energy: -0.393
local terms energy: -141.964576
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -32.256
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -454.005922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.005922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.304968 (E_RNA)
where:
Base-Base interactions energy: -327.526
where: short stacking energy: -137.612
Base-Backbone interact. energy: -0.661
local terms energy: -127.117464
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -31.095
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: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -429.795125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.795125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.368090 (E_RNA)
where:
Base-Base interactions energy: -315.744
where: short stacking energy: -120.321
Base-Backbone interact. energy: -0.743
local terms energy: -122.183772
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -27.089
Dist. restrs. and SS energy: 8.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -352.770641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.770641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.923705 (E_RNA)
where:
Base-Base interactions energy: -258.827
where: short stacking energy: -98.751
Base-Backbone interact. energy: -0.253
local terms energy: -102.843464
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -17.867
tors. eta vs tors. theta energy: -23.956
Dist. restrs. and SS energy: 9.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -334.956368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.956368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.261336 (E_RNA)
where:
Base-Base interactions energy: -230.182
where: short stacking energy: -93.584
Base-Backbone interact. energy: 0.474
local terms energy: -111.553363
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -25.096
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -24.697
Dist. restrs. and SS energy: 6.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -280.709586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.709586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.040825 (E_RNA)
where:
Base-Base interactions energy: -199.269
where: short stacking energy: -78.164
Base-Backbone interact. energy: -1.051
local terms energy: -83.720856
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -17.023
flat angles C4'-P-C4' energy: -23.989
flat angles P-C4'-P energy: -9.947
tors. eta vs tors. theta energy: -14.263
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -527.112479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.112479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.602204 (E_RNA)
where:
Base-Base interactions energy: -378.364
where: short stacking energy: -153.364
Base-Backbone interact. energy: -0.003
local terms energy: -150.235234
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -32.418
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -40.827
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: 6
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -510.592832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.562955 (E_RNA)
where:
Base-Base interactions energy: -373.540
where: short stacking energy: -156.161
Base-Backbone interact. energy: -0.041
local terms energy: -138.981972
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -24.023
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -43.571
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: 3, replica: 2
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -467.313276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.313276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.947532 (E_RNA)
where:
Base-Base interactions energy: -336.748
where: short stacking energy: -135.870
Base-Backbone interact. energy: -0.279
local terms energy: -131.920580
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -23.532
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -34.949
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -443.822520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.822520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.546785 (E_RNA)
where:
Base-Base interactions energy: -323.816
where: short stacking energy: -125.074
Base-Backbone interact. energy: -1.482
local terms energy: -119.249051
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -24.880
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -31.915
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -416.425243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.425243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.690710 (E_RNA)
where:
Base-Base interactions energy: -298.964
where: short stacking energy: -106.571
Base-Backbone interact. energy: 2.551
local terms energy: -128.659348
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -23.385
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -373.185747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.185747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.420452 (E_RNA)
where:
Base-Base interactions energy: -258.806
where: short stacking energy: -104.318
Base-Backbone interact. energy: 2.673
local terms energy: -125.287712
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -22.736
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -26.288
Dist. restrs. and SS energy: 8.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -314.281874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.281874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.837327 (E_RNA)
where:
Base-Base interactions energy: -213.647
where: short stacking energy: -79.443
Base-Backbone interact. energy: -0.413
local terms energy: -106.777058
where:
bonds (distance) C4'-P energy: -14.419
bonds (distance) P-C4' energy: -30.890
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -14.158
Dist. restrs. and SS energy: 6.555 (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: 8
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -309.244290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.244290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.333023 (E_RNA)
where:
Base-Base interactions energy: -206.874
where: short stacking energy: -75.351
Base-Backbone interact. energy: -1.608
local terms energy: -108.851583
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -27.840
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -13.259
Dist. restrs. and SS energy: 8.089 (S_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: 363
Temperature: 0.900000
Total energy: -534.929182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.929182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.140842 (E_RNA)
where:
Base-Base interactions energy: -380.821
where: short stacking energy: -159.297
Base-Backbone interact. energy: -0.007
local terms energy: -155.313145
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -23.279
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -44.393
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -505.607425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.607425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.144758 (E_RNA)
where:
Base-Base interactions energy: -362.187
where: short stacking energy: -155.874
Base-Backbone interact. energy: -0.025
local terms energy: -144.932708
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -25.858
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -42.987
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: 3, replica: 2
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -474.678510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.015155 (E_RNA)
where:
Base-Base interactions energy: -342.126
where: short stacking energy: -138.406
Base-Backbone interact. energy: -0.326
local terms energy: -133.562501
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -34.841
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: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -433.866500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.866500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.933145 (E_RNA)
where:
Base-Base interactions energy: -325.761
where: short stacking energy: -132.537
Base-Backbone interact. energy: -1.724
local terms energy: -113.776264
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -22.650
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -27.823
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -453.907708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.907708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.686202 (E_RNA)
where:
Base-Base interactions energy: -346.803
where: short stacking energy: -136.941
Base-Backbone interact. energy: -0.582
local terms energy: -108.301119
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -10.048
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -12.573
tors. eta vs tors. theta energy: -33.137
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -350.090869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.090869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.697950 (E_RNA)
where:
Base-Base interactions energy: -244.705
where: short stacking energy: -94.929
Base-Backbone interact. energy: 2.453
local terms energy: -116.446035
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -11.457
tors. eta vs tors. theta energy: -26.424
Dist. restrs. and SS energy: 8.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -306.823158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.823158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.658083 (E_RNA)
where:
Base-Base interactions energy: -221.413
where: short stacking energy: -82.755
Base-Backbone interact. energy: 1.188
local terms energy: -95.433453
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -19.456
flat angles C4'-P-C4' energy: -23.577
flat angles P-C4'-P energy: -16.147
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 8.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -338.159056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.159056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.892400 (E_RNA)
where:
Base-Base interactions energy: -241.555
where: short stacking energy: -94.397
Base-Backbone interact. energy: 1.854
local terms energy: -101.191203
where:
bonds (distance) C4'-P energy: -22.296
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -15.609
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: 1, replica: 1
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -537.203797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.203797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.558860 (E_RNA)
where:
Base-Base interactions energy: -375.547
where: short stacking energy: -155.733
Base-Backbone interact. energy: -0.048
local terms energy: -162.963490
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -25.408
tors. eta vs tors. theta energy: -48.161
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -514.372794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.372794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.386277 (E_RNA)
where:
Base-Base interactions energy: -371.046
where: short stacking energy: -156.696
Base-Backbone interact. energy: -0.436
local terms energy: -143.903699
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -17.689
tors. eta vs tors. theta energy: -40.842
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: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -498.773835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.871665 (E_RNA)
where:
Base-Base interactions energy: -360.617
where: short stacking energy: -143.356
Base-Backbone interact. energy: 0.440
local terms energy: -139.695128
where:
bonds (distance) C4'-P energy: -30.156
bonds (distance) P-C4' energy: -22.043
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -39.367
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -445.098091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.098091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.430954 (E_RNA)
where:
Base-Base interactions energy: -331.521
where: short stacking energy: -124.982
Base-Backbone interact. energy: -0.660
local terms energy: -119.249973
where:
bonds (distance) C4'-P energy: -19.316
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -26.879
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -446.734874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.734874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.622320 (E_RNA)
where:
Base-Base interactions energy: -323.643
where: short stacking energy: -129.092
Base-Backbone interact. energy: -1.929
local terms energy: -122.049883
where:
bonds (distance) C4'-P energy: -20.755
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -34.676
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -360.253049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.253049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.625118 (E_RNA)
where:
Base-Base interactions energy: -247.961
where: short stacking energy: -107.411
Base-Backbone interact. energy: -0.823
local terms energy: -120.841074
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -27.242
Dist. restrs. and SS energy: 9.372 (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: 8
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -339.793877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.793877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.303620 (E_RNA)
where:
Base-Base interactions energy: -247.472
where: short stacking energy: -93.778
Base-Backbone interact. energy: -0.709
local terms energy: -94.122095
where:
bonds (distance) C4'-P energy: -21.651
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -13.888
tors. eta vs tors. theta energy: -19.726
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: 8, replica: 5
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -332.615243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.615243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.017048 (E_RNA)
where:
Base-Base interactions energy: -244.011
where: short stacking energy: -88.691
Base-Backbone interact. energy: -0.557
local terms energy: -89.448613
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -16.252
flat angles C4'-P-C4' energy: -20.974
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -12.807
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -522.924580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.924580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.705155 (E_RNA)
where:
Base-Base interactions energy: -374.597
where: short stacking energy: -154.884
Base-Backbone interact. energy: -0.003
local terms energy: -150.105520
where:
bonds (distance) C4'-P energy: -29.889
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -43.148
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: 2, replica: 6
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -513.124179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.124179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.793650 (E_RNA)
where:
Base-Base interactions energy: -362.315
where: short stacking energy: -150.691
Base-Backbone interact. energy: -0.016
local terms energy: -152.462793
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -44.020
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -488.182008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.182008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.419795 (E_RNA)
where:
Base-Base interactions energy: -347.979
where: short stacking energy: -146.554
Base-Backbone interact. energy: -0.652
local terms energy: -143.788955
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -37.348
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: 4, replica: 4
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -448.552200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.552200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.149162 (E_RNA)
where:
Base-Base interactions energy: -322.792
where: short stacking energy: -125.410
Base-Backbone interact. energy: -0.900
local terms energy: -126.457296
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -20.700
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -28.941
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: 5, replica: 7
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -425.524532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.524532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.878743 (E_RNA)
where:
Base-Base interactions energy: -307.972
where: short stacking energy: -112.413
Base-Backbone interact. energy: -1.621
local terms energy: -122.286033
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -27.664
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -364.771586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.043431 (E_RNA)
where:
Base-Base interactions energy: -264.443
where: short stacking energy: -111.937
Base-Backbone interact. energy: -0.632
local terms energy: -107.968537
where:
bonds (distance) C4'-P energy: -21.543
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -24.145
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -25.268
Dist. restrs. and SS energy: 8.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -354.687746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.687746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.191773 (E_RNA)
where:
Base-Base interactions energy: -245.119
where: short stacking energy: -101.509
Base-Backbone interact. energy: -0.346
local terms energy: -114.726613
where:
bonds (distance) C4'-P energy: -22.530
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -21.893
flat angles P-C4'-P energy: -15.351
tors. eta vs tors. theta energy: -27.903
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -315.798809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.798809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.982205 (E_RNA)
where:
Base-Base interactions energy: -215.197
where: short stacking energy: -82.157
Base-Backbone interact. energy: -0.447
local terms energy: -106.338263
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -16.703
Dist. restrs. and SS energy: 6.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -544.897008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.411877 (E_RNA)
where:
Base-Base interactions energy: -386.470
where: short stacking energy: -162.497
Base-Backbone interact. energy: -0.239
local terms energy: -159.702500
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -34.126
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -47.248
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: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -509.402191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.402191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.560567 (E_RNA)
where:
Base-Base interactions energy: -362.632
where: short stacking energy: -154.567
Base-Backbone interact. energy: -0.580
local terms energy: -148.349174
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -25.474
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -43.470
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -471.629787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.629787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.507791 (E_RNA)
where:
Base-Base interactions energy: -344.116
where: short stacking energy: -130.197
Base-Backbone interact. energy: -0.266
local terms energy: -133.126457
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -20.564
tors. eta vs tors. theta energy: -31.883
Dist. restrs. and SS energy: 5.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -465.524916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.524916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.722616 (E_RNA)
where:
Base-Base interactions energy: -350.145
where: short stacking energy: -143.150
Base-Backbone interact. energy: -0.286
local terms energy: -118.904981
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -22.206
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -35.949
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -451.942757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.942757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.867078 (E_RNA)
where:
Base-Base interactions energy: -327.147
where: short stacking energy: -128.278
Base-Backbone interact. energy: 1.220
local terms energy: -134.940491
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -30.317
Dist. restrs. and SS energy: 8.924 (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: 3
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -377.385894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.385894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.558102 (E_RNA)
where:
Base-Base interactions energy: -268.528
where: short stacking energy: -110.702
Base-Backbone interact. energy: 0.083
local terms energy: -113.112612
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -23.466
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -15.079
tors. eta vs tors. theta energy: -24.009
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -349.693370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.693370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.629890 (E_RNA)
where:
Base-Base interactions energy: -243.086
where: short stacking energy: -93.225
Base-Backbone interact. energy: -1.740
local terms energy: -107.803767
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -24.237
Dist. restrs. and SS energy: 2.937 (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: 366
Temperature: 1.350000
Total energy: -351.748751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.748751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.207789 (E_RNA)
where:
Base-Base interactions energy: -261.892
where: short stacking energy: -93.686
Base-Backbone interact. energy: -0.588
local terms energy: -89.728156
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -14.092
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -536.865587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.865587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.636086 (E_RNA)
where:
Base-Base interactions energy: -382.832
where: short stacking energy: -161.142
Base-Backbone interact. energy: -0.213
local terms energy: -155.590655
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -515.612686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.612686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.458713 (E_RNA)
where:
Base-Base interactions energy: -364.162
where: short stacking energy: -151.713
Base-Backbone interact. energy: -0.127
local terms energy: -154.169542
where:
bonds (distance) C4'-P energy: -28.948
bonds (distance) P-C4' energy: -33.140
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -40.390
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -497.827297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.827297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.688198 (E_RNA)
where:
Base-Base interactions energy: -365.561
where: short stacking energy: -149.309
Base-Backbone interact. energy: -0.402
local terms energy: -137.725998
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -17.903
tors. eta vs tors. theta energy: -38.276
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -444.618374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.618374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.925233 (E_RNA)
where:
Base-Base interactions energy: -327.897
where: short stacking energy: -125.228
Base-Backbone interact. energy: 0.761
local terms energy: -124.789184
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -19.434
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -31.135
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: 5, replica: 4
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -446.360589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.360589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.640059 (E_RNA)
where:
Base-Base interactions energy: -307.015
where: short stacking energy: -119.914
Base-Backbone interact. energy: 0.196
local terms energy: -142.821283
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 3.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -398.221196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.221196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.977602 (E_RNA)
where:
Base-Base interactions energy: -284.492
where: short stacking energy: -123.778
Base-Backbone interact. energy: -0.248
local terms energy: -117.236891
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -31.865
Dist. restrs. and SS energy: 3.756 (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: 8
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -351.131437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.131437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.734863 (E_RNA)
where:
Base-Base interactions energy: -258.136
where: short stacking energy: -103.045
Base-Backbone interact. energy: 1.860
local terms energy: -96.459631
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -12.427
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -23.857
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -340.076686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.076686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.836693 (E_RNA)
where:
Base-Base interactions energy: -249.463
where: short stacking energy: -97.945
Base-Backbone interact. energy: -1.101
local terms energy: -94.271961
where:
bonds (distance) C4'-P energy: -20.298
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -13.893
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -15.731
Dist. restrs. and SS energy: 4.760 (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: 368
Temperature: 0.900000
Total energy: -534.369375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.369375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.831627 (E_RNA)
where:
Base-Base interactions energy: -397.494
where: short stacking energy: -157.028
Base-Backbone interact. energy: -0.670
local terms energy: -137.667033
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -16.198
tors. eta vs tors. theta energy: -44.794
Dist. restrs. and SS energy: 1.462 (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: 368
Temperature: 0.964286
Total energy: -503.130770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.130770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.787552 (E_RNA)
where:
Base-Base interactions energy: -363.549
where: short stacking energy: -154.110
Base-Backbone interact. energy: -0.001
local terms energy: -142.237356
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -40.404
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: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -495.349857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.349857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.030066 (E_RNA)
where:
Base-Base interactions energy: -364.788
where: short stacking energy: -152.141
Base-Backbone interact. energy: 1.248
local terms energy: -137.490571
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -37.229
Dist. restrs. and SS energy: 5.680 (S_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: 368
Temperature: 1.092857
Total energy: -436.044797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.044797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.439224 (E_RNA)
where:
Base-Base interactions energy: -308.000
where: short stacking energy: -118.439
Base-Backbone interact. energy: -1.335
local terms energy: -135.103522
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -30.388
Dist. restrs. and SS energy: 8.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -459.059626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.059626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.188313 (E_RNA)
where:
Base-Base interactions energy: -323.854
where: short stacking energy: -135.579
Base-Backbone interact. energy: -0.128
local terms energy: -137.611677
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -33.705
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -406.078522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.078522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.830242 (E_RNA)
where:
Base-Base interactions energy: -281.702
where: short stacking energy: -109.096
Base-Backbone interact. energy: 0.238
local terms energy: -130.366463
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -24.828
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -26.760
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -365.689179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.689179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.195432 (E_RNA)
where:
Base-Base interactions energy: -261.534
where: short stacking energy: -99.714
Base-Backbone interact. energy: -0.574
local terms energy: -107.087649
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -23.064
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -20.800
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -341.869463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.869463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.912709 (E_RNA)
where:
Base-Base interactions energy: -233.225
where: short stacking energy: -94.471
Base-Backbone interact. energy: -1.346
local terms energy: -111.342378
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -19.386
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -22.265
Dist. restrs. and SS energy: 4.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -535.166726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.166726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.384578 (E_RNA)
where:
Base-Base interactions energy: -382.465
where: short stacking energy: -159.403
Base-Backbone interact. energy: -0.006
local terms energy: -154.913046
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -48.616
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: 2, replica: 6
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -501.810669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.810669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.914949 (E_RNA)
where:
Base-Base interactions energy: -354.412
where: short stacking energy: -149.603
Base-Backbone interact. energy: -0.045
local terms energy: -149.457904
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -20.596
tors. eta vs tors. theta energy: -43.340
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -482.812180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.812180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.905861 (E_RNA)
where:
Base-Base interactions energy: -348.480
where: short stacking energy: -143.161
Base-Backbone interact. energy: 0.369
local terms energy: -140.794838
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -39.302
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: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -465.276608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.276608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.083852 (E_RNA)
where:
Base-Base interactions energy: -334.847
where: short stacking energy: -134.420
Base-Backbone interact. energy: 0.215
local terms energy: -132.673488
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -26.414
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -35.955
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -433.107440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.107440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.248969 (E_RNA)
where:
Base-Base interactions energy: -314.446
where: short stacking energy: -119.243
Base-Backbone interact. energy: -0.813
local terms energy: -125.989357
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -24.323
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -15.427
tors. eta vs tors. theta energy: -29.942
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: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -383.234271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.234271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.426584 (E_RNA)
where:
Base-Base interactions energy: -260.532
where: short stacking energy: -107.513
Base-Backbone interact. energy: 0.095
local terms energy: -125.989951
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -21.579
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -32.918
Dist. restrs. and SS energy: 3.192 (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: 5
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -360.836303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.836303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.565529 (E_RNA)
where:
Base-Base interactions energy: -270.873
where: short stacking energy: -96.162
Base-Backbone interact. energy: 0.652
local terms energy: -91.344534
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -18.159
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -15.120
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -330.573775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.573775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.179764 (E_RNA)
where:
Base-Base interactions energy: -245.791
where: short stacking energy: -90.574
Base-Backbone interact. energy: -0.690
local terms energy: -92.698591
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -16.414
flat angles C4'-P-C4' energy: -22.605
flat angles P-C4'-P energy: -11.784
tors. eta vs tors. theta energy: -17.955
Dist. restrs. and SS energy: 8.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -537.557472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.557472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.139806 (E_RNA)
where:
Base-Base interactions energy: -372.505
where: short stacking energy: -161.832
Base-Backbone interact. energy: -0.247
local terms energy: -167.388249
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 2.582 (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: 370
Temperature: 0.964286
Total energy: -502.701414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.701414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.386502 (E_RNA)
where:
Base-Base interactions energy: -360.022
where: short stacking energy: -154.846
Base-Backbone interact. energy: -0.002
local terms energy: -145.362971
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -27.717
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -45.958
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: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -475.332425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.156970 (E_RNA)
where:
Base-Base interactions energy: -345.768
where: short stacking energy: -145.219
Base-Backbone interact. energy: -1.331
local terms energy: -131.320528
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -20.335
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -35.974
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -477.351264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.351264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.127350 (E_RNA)
where:
Base-Base interactions energy: -351.671
where: short stacking energy: -135.691
Base-Backbone interact. energy: -0.727
local terms energy: -127.728423
where:
bonds (distance) C4'-P energy: -13.810
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -36.764
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -431.897240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.897240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.646635 (E_RNA)
where:
Base-Base interactions energy: -315.186
where: short stacking energy: -119.943
Base-Backbone interact. energy: -1.050
local terms energy: -123.723213
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -28.266
Dist. restrs. and SS energy: 7.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -380.692920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.692920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.203938 (E_RNA)
where:
Base-Base interactions energy: -261.463
where: short stacking energy: -100.194
Base-Backbone interact. energy: -0.677
local terms energy: -122.063276
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -23.463
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -28.594
Dist. restrs. and SS energy: 3.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -343.343566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.343566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.816580 (E_RNA)
where:
Base-Base interactions energy: -246.500
where: short stacking energy: -90.455
Base-Backbone interact. energy: -0.418
local terms energy: -97.899090
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -22.273
flat angles C4'-P-C4' energy: -20.007
flat angles P-C4'-P energy: -17.794
tors. eta vs tors. theta energy: -18.391
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: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -305.239943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.239943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.505236 (E_RNA)
where:
Base-Base interactions energy: -228.660
where: short stacking energy: -84.123
Base-Backbone interact. energy: -0.526
local terms energy: -83.319357
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -12.743
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -9.543
Dist. restrs. and SS energy: 7.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -535.978040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.978040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.736322 (E_RNA)
where:
Base-Base interactions energy: -384.224
where: short stacking energy: -154.227
Base-Backbone interact. energy: -0.300
local terms energy: -153.212629
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -46.398
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: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -466.393715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.393715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.833178 (E_RNA)
where:
Base-Base interactions energy: -342.378
where: short stacking energy: -139.041
Base-Backbone interact. energy: -0.525
local terms energy: -127.970224
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -21.950
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -34.928
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -505.797236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.797236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.748181 (E_RNA)
where:
Base-Base interactions energy: -366.855
where: short stacking energy: -156.539
Base-Backbone interact. energy: -0.011
local terms energy: -140.882499
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -45.471
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -476.657935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.657935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.128402 (E_RNA)
where:
Base-Base interactions energy: -347.374
where: short stacking energy: -131.658
Base-Backbone interact. energy: 2.893
local terms energy: -137.646746
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -36.047
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: 5, replica: 7
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -418.605877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.605877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.826991 (E_RNA)
where:
Base-Base interactions energy: -310.105
where: short stacking energy: -117.438
Base-Backbone interact. energy: -0.420
local terms energy: -120.961035
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -24.012
Dist. restrs. and SS energy: 11.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -355.947512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.947512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.122114 (E_RNA)
where:
Base-Base interactions energy: -254.424
where: short stacking energy: -94.863
Base-Backbone interact. energy: -0.259
local terms energy: -102.439361
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -18.239
flat angles C4'-P-C4' energy: -25.463
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -16.999
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: 7, replica: 3
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -366.024164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.024164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.017337 (E_RNA)
where:
Base-Base interactions energy: -262.509
where: short stacking energy: -111.680
Base-Backbone interact. energy: -0.491
local terms energy: -109.017025
where:
bonds (distance) C4'-P energy: -15.260
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -22.805
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -28.685
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: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -304.791737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.791737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.777303 (E_RNA)
where:
Base-Base interactions energy: -208.036
where: short stacking energy: -82.936
Base-Backbone interact. energy: -0.601
local terms energy: -103.139771
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -14.597
Dist. restrs. and SS energy: 6.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -530.738349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.738349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.692139 (E_RNA)
where:
Base-Base interactions energy: -373.982
where: short stacking energy: -152.019
Base-Backbone interact. energy: -0.581
local terms energy: -158.129610
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -34.824
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -42.482
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: 2, replica: 4
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -471.599508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.599508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.032418 (E_RNA)
where:
Base-Base interactions energy: -337.234
where: short stacking energy: -134.330
Base-Backbone interact. energy: -0.984
local terms energy: -136.107030
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -36.578
Dist. restrs. and SS energy: 2.433 (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: 6
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -500.171118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.218592 (E_RNA)
where:
Base-Base interactions energy: -361.706
where: short stacking energy: -152.062
Base-Backbone interact. energy: -0.365
local terms energy: -140.147898
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -44.534
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: 4, replica: 2
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -496.587609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.587609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.148941 (E_RNA)
where:
Base-Base interactions energy: -359.951
where: short stacking energy: -148.208
Base-Backbone interact. energy: -0.749
local terms energy: -141.448656
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -37.207
Dist. restrs. and SS energy: 5.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -414.193499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.193499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.255985 (E_RNA)
where:
Base-Base interactions energy: -307.234
where: short stacking energy: -118.802
Base-Backbone interact. energy: -0.461
local terms energy: -117.214522
where:
bonds (distance) C4'-P energy: -16.514
bonds (distance) P-C4' energy: -27.358
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -25.879
Dist. restrs. and SS energy: 10.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -338.993363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.993363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.891571 (E_RNA)
where:
Base-Base interactions energy: -242.904
where: short stacking energy: -91.238
Base-Backbone interact. energy: -1.303
local terms energy: -98.685225
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -18.436
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -400.813725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.813725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.363918 (E_RNA)
where:
Base-Base interactions energy: -280.158
where: short stacking energy: -113.740
Base-Backbone interact. energy: -0.157
local terms energy: -124.049460
where:
bonds (distance) C4'-P energy: -20.981
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -23.187
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -33.976
Dist. restrs. and SS energy: 3.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -274.628412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.628412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.017824 (E_RNA)
where:
Base-Base interactions energy: -184.714
where: short stacking energy: -66.142
Base-Backbone interact. energy: -1.826
local terms energy: -93.477970
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -16.948
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -9.266
Dist. restrs. and SS energy: 5.389 (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: 1
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -527.833339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.833339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.736491 (E_RNA)
where:
Base-Base interactions energy: -379.359
where: short stacking energy: -154.464
Base-Backbone interact. energy: -0.006
local terms energy: -150.372006
where:
bonds (distance) C4'-P energy: -29.367
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -42.958
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -496.648398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.648398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.187937 (E_RNA)
where:
Base-Base interactions energy: -352.086
where: short stacking energy: -142.241
Base-Backbone interact. energy: -0.280
local terms energy: -145.821701
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -39.824
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -463.191492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.191492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.471139 (E_RNA)
where:
Base-Base interactions energy: -342.994
where: short stacking energy: -137.213
Base-Backbone interact. energy: -0.150
local terms energy: -122.462527
where:
bonds (distance) C4'-P energy: -26.622
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -25.451
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: -36.831
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -494.861746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.861746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.574155 (E_RNA)
where:
Base-Base interactions energy: -356.390
where: short stacking energy: -149.340
Base-Backbone interact. energy: -0.732
local terms energy: -141.452941
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -37.275
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -422.186092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.186092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.815765 (E_RNA)
where:
Base-Base interactions energy: -313.917
where: short stacking energy: -120.448
Base-Backbone interact. energy: -0.996
local terms energy: -122.809015
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -25.997
Dist. restrs. and SS energy: 8.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.906 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -372.077842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.077842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.085835 (E_RNA)
where:
Base-Base interactions energy: -275.366
where: short stacking energy: -103.305
Base-Backbone interact. energy: -0.595
local terms energy: -98.124745
where:
bonds (distance) C4'-P energy: -12.685
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -21.481
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -331.849834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.849834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.597268 (E_RNA)
where:
Base-Base interactions energy: -247.100
where: short stacking energy: -99.553
Base-Backbone interact. energy: 1.515
local terms energy: -101.012549
where:
bonds (distance) C4'-P energy: -20.444
bonds (distance) P-C4' energy: -23.501
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -20.774
Dist. restrs. and SS energy: 14.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -284.966348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.966348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.153805 (E_RNA)
where:
Base-Base interactions energy: -203.891
where: short stacking energy: -87.323
Base-Backbone interact. energy: -0.692
local terms energy: -90.571174
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -7.811
tors. eta vs tors. theta energy: -16.097
Dist. restrs. and SS energy: 10.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -529.945298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.945298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.390763 (E_RNA)
where:
Base-Base interactions energy: -386.740
where: short stacking energy: -160.717
Base-Backbone interact. energy: -0.010
local terms energy: -144.640930
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -40.123
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: 6
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -499.693770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.693770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.812659 (E_RNA)
where:
Base-Base interactions energy: -363.997
where: short stacking energy: -144.914
Base-Backbone interact. energy: -0.007
local terms energy: -136.808568
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -39.961
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: 3, replica: 2
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -477.281573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.281573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.804656 (E_RNA)
where:
Base-Base interactions energy: -342.840
where: short stacking energy: -131.183
Base-Backbone interact. energy: -0.618
local terms energy: -138.346746
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -35.603
Dist. restrs. and SS energy: 4.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -458.908756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.908756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.903405 (E_RNA)
where:
Base-Base interactions energy: -335.778
where: short stacking energy: -131.575
Base-Backbone interact. energy: 0.732
local terms energy: -126.376148
where:
bonds (distance) C4'-P energy: -18.870
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -33.347
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -413.147467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.147467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.577341 (E_RNA)
where:
Base-Base interactions energy: -299.026
where: short stacking energy: -114.092
Base-Backbone interact. energy: -0.827
local terms energy: -120.724353
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -25.212
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -28.462
Dist. restrs. and SS energy: 7.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -398.430146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.430146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.603321 (E_RNA)
where:
Base-Base interactions energy: -289.358
where: short stacking energy: -115.679
Base-Backbone interact. energy: -0.495
local terms energy: -109.750203
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -25.863
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -22.485
Dist. restrs. and SS energy: 1.173 (S_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: 374
Temperature: 1.285714
Total energy: -303.331443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.331443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.663541 (E_RNA)
where:
Base-Base interactions energy: -219.707
where: short stacking energy: -88.657
Base-Backbone interact. energy: -0.491
local terms energy: -90.464695
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -21.347
flat angles C4'-P-C4' energy: -20.119
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -13.764
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -325.572146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.572146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.221563 (E_RNA)
where:
Base-Base interactions energy: -221.651
where: short stacking energy: -88.843
Base-Backbone interact. energy: -0.372
local terms energy: -110.198837
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -23.957
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -20.928
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -519.858365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.858365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.007875 (E_RNA)
where:
Base-Base interactions energy: -373.840
where: short stacking energy: -160.033
Base-Backbone interact. energy: -0.299
local terms energy: -147.868631
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -35.584
flat angles P-C4'-P energy: -15.879
tors. eta vs tors. theta energy: -43.769
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -475.822896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.822896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.031217 (E_RNA)
where:
Base-Base interactions energy: -346.926
where: short stacking energy: -132.009
Base-Backbone interact. energy: -0.196
local terms energy: -133.909254
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -34.890
Dist. restrs. and SS energy: 5.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -493.290468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.290468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.570387 (E_RNA)
where:
Base-Base interactions energy: -359.078
where: short stacking energy: -145.770
Base-Backbone interact. energy: -0.016
local terms energy: -136.476360
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -24.611
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -17.560
tors. eta vs tors. theta energy: -38.327
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -463.477619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.477619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.873000 (E_RNA)
where:
Base-Base interactions energy: -339.648
where: short stacking energy: -130.419
Base-Backbone interact. energy: -1.035
local terms energy: -124.190141
where:
bonds (distance) C4'-P energy: -21.803
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -22.257
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -32.772
Dist. restrs. and SS energy: 1.395 (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: 375
Temperature: 1.157143
Total energy: -412.331161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.331161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.978852 (E_RNA)
where:
Base-Base interactions energy: -299.779
where: short stacking energy: -110.143
Base-Backbone interact. energy: -0.624
local terms energy: -118.116548
where:
bonds (distance) C4'-P energy: -24.074
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -25.197
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -24.457
Dist. restrs. and SS energy: 5.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -382.164684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.164684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.801956 (E_RNA)
where:
Base-Base interactions energy: -267.007
where: short stacking energy: -102.591
Base-Backbone interact. energy: -0.619
local terms energy: -117.176403
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -21.611
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: 8
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -291.519163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.519163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.597579 (E_RNA)
where:
Base-Base interactions energy: -199.446
where: short stacking energy: -75.262
Base-Backbone interact. energy: -0.380
local terms energy: -100.770991
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -22.363
flat angles P-C4'-P energy: -15.489
tors. eta vs tors. theta energy: -18.769
Dist. restrs. and SS energy: 9.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -333.929880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.929880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.951288 (E_RNA)
where:
Base-Base interactions energy: -235.721
where: short stacking energy: -84.326
Base-Backbone interact. energy: -0.974
local terms energy: -104.255730
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -22.064
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -19.473
Dist. restrs. and SS energy: 7.021 (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: 376
Temperature: 0.900000
Total energy: -541.586918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.586918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.590494 (E_RNA)
where:
Base-Base interactions energy: -390.394
where: short stacking energy: -156.078
Base-Backbone interact. energy: -0.175
local terms energy: -152.021750
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -44.541
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -480.510494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.510494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.739663 (E_RNA)
where:
Base-Base interactions energy: -355.746
where: short stacking energy: -138.386
Base-Backbone interact. energy: -0.017
local terms energy: -128.975845
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -21.552
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -31.293
Dist. restrs. and SS energy: 4.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -498.992423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.992423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.379182 (E_RNA)
where:
Base-Base interactions energy: -357.959
where: short stacking energy: -152.953
Base-Backbone interact. energy: -0.012
local terms energy: -143.408514
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -24.964
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -42.666
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -474.714805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.714805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.246162 (E_RNA)
where:
Base-Base interactions energy: -338.816
where: short stacking energy: -132.075
Base-Backbone interact. energy: -0.625
local terms energy: -136.804979
where:
bonds (distance) C4'-P energy: -23.372
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -17.743
tors. eta vs tors. theta energy: -32.647
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: 5, replica: 7
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -423.960299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.960299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.341863 (E_RNA)
where:
Base-Base interactions energy: -304.930
where: short stacking energy: -118.670
Base-Backbone interact. energy: -0.440
local terms energy: -128.511350
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -28.483
Dist. restrs. and SS energy: 9.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -403.649585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.649585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.024648 (E_RNA)
where:
Base-Base interactions energy: -282.639
where: short stacking energy: -116.869
Base-Backbone interact. energy: -0.547
local terms energy: -122.839247
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -32.068
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: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -336.546846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.546846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.981925 (E_RNA)
where:
Base-Base interactions energy: -238.776
where: short stacking energy: -83.738
Base-Backbone interact. energy: 0.180
local terms energy: -104.386161
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -24.141
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -17.959
Dist. restrs. and SS energy: 6.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -271.421395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.421395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.063573 (E_RNA)
where:
Base-Base interactions energy: -179.393
where: short stacking energy: -71.148
Base-Backbone interact. energy: 0.190
local terms energy: -107.860841
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -22.909
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -16.549
Dist. restrs. and SS energy: 15.642 (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: 1
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -529.283770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.283770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.267255 (E_RNA)
where:
Base-Base interactions energy: -382.442
where: short stacking energy: -154.117
Base-Backbone interact. energy: -0.029
local terms energy: -147.795820
where:
bonds (distance) C4'-P energy: -25.835
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -44.627
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -511.746534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.746534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.051897 (E_RNA)
where:
Base-Base interactions energy: -357.232
where: short stacking energy: -145.927
Base-Backbone interact. energy: -0.060
local terms energy: -156.760277
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -480.706625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.706625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.437686 (E_RNA)
where:
Base-Base interactions energy: -346.691
where: short stacking energy: -131.891
Base-Backbone interact. energy: -0.472
local terms energy: -138.274600
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -34.767
Dist. restrs. and SS energy: 4.731 (S_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: 377
Temperature: 1.092857
Total energy: -461.141773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.141773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.183306 (E_RNA)
where:
Base-Base interactions energy: -335.393
where: short stacking energy: -134.466
Base-Backbone interact. energy: -0.579
local terms energy: -128.211379
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -32.320
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -434.591604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.591604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.202406 (E_RNA)
where:
Base-Base interactions energy: -332.881
where: short stacking energy: -127.868
Base-Backbone interact. energy: -1.075
local terms energy: -114.482999
where:
bonds (distance) C4'-P energy: -14.498
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -27.885
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -26.837
Dist. restrs. and SS energy: 11.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -405.820751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.820751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.276915 (E_RNA)
where:
Base-Base interactions energy: -289.341
where: short stacking energy: -117.625
Base-Backbone interact. energy: 0.482
local terms energy: -119.417869
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -16.649
tors. eta vs tors. theta energy: -31.794
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -344.637372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.637372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.860254 (E_RNA)
where:
Base-Base interactions energy: -242.477
where: short stacking energy: -92.562
Base-Backbone interact. energy: -0.675
local terms energy: -109.708574
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -20.737
Dist. restrs. and SS energy: 8.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -292.695271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.695271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.789443 (E_RNA)
where:
Base-Base interactions energy: -196.500
where: short stacking energy: -83.161
Base-Backbone interact. energy: -1.053
local terms energy: -103.236355
where:
bonds (distance) C4'-P energy: -20.799
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -29.197
flat angles P-C4'-P energy: -8.848
tors. eta vs tors. theta energy: -19.409
Dist. restrs. and SS energy: 8.094 (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: 378
Temperature: 0.900000
Total energy: -522.443467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.443467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.685414 (E_RNA)
where:
Base-Base interactions energy: -379.489
where: short stacking energy: -152.831
Base-Backbone interact. energy: -0.003
local terms energy: -145.193874
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -23.470
flat angles C4'-P-C4' energy: -35.878
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -44.576
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -508.504882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.504882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.341194 (E_RNA)
where:
Base-Base interactions energy: -362.100
where: short stacking energy: -147.408
Base-Backbone interact. energy: -1.143
local terms energy: -147.098301
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -44.791
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -475.505841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.505841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.683388 (E_RNA)
where:
Base-Base interactions energy: -340.274
where: short stacking energy: -137.977
Base-Backbone interact. energy: 6.033
local terms energy: -143.443261
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -31.499
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -38.716
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: 378
Temperature: 1.092857
Total energy: -458.707538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.707538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.313477 (E_RNA)
where:
Base-Base interactions energy: -325.934
where: short stacking energy: -129.034
Base-Backbone interact. energy: -1.163
local terms energy: -137.216930
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -32.989
Dist. restrs. and SS energy: 5.606 (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: 7
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -416.907267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.907267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.572445 (E_RNA)
where:
Base-Base interactions energy: -309.328
where: short stacking energy: -118.237
Base-Backbone interact. energy: 0.110
local terms energy: -116.786609
where:
bonds (distance) C4'-P energy: -17.653
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -22.889
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -28.301
Dist. restrs. and SS energy: 5.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.432 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -386.139492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.139492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.743214 (E_RNA)
where:
Base-Base interactions energy: -268.250
where: short stacking energy: -100.540
Base-Backbone interact. energy: -1.079
local terms energy: -118.414636
where:
bonds (distance) C4'-P energy: -20.414
bonds (distance) P-C4' energy: -30.823
flat angles C4'-P-C4' energy: -25.219
flat angles P-C4'-P energy: -15.599
tors. eta vs tors. theta energy: -26.359
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -337.149634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.149634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.988914 (E_RNA)
where:
Base-Base interactions energy: -233.902
where: short stacking energy: -91.184
Base-Backbone interact. energy: -0.382
local terms energy: -108.705420
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: -20.658
Dist. restrs. and SS energy: 5.839 (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: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -262.840894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.840894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.176621 (E_RNA)
where:
Base-Base interactions energy: -185.053
where: short stacking energy: -65.617
Base-Backbone interact. energy: -1.105
local terms energy: -86.018352
where:
bonds (distance) C4'-P energy: -25.873
bonds (distance) P-C4' energy: -23.453
flat angles C4'-P-C4' energy: -24.319
flat angles P-C4'-P energy: -9.545
tors. eta vs tors. theta energy: -2.827
Dist. restrs. and SS energy: 9.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -533.839533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.839533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.570141 (E_RNA)
where:
Base-Base interactions energy: -376.224
where: short stacking energy: -161.734
Base-Backbone interact. energy: -0.012
local terms energy: -159.333534
where:
bonds (distance) C4'-P energy: -30.751
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -46.412
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: 2, replica: 1
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -508.484526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.484526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.714762 (E_RNA)
where:
Base-Base interactions energy: -364.983
where: short stacking energy: -151.004
Base-Backbone interact. energy: -0.030
local terms energy: -144.701988
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -37.977
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: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -476.471076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.471076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.902770 (E_RNA)
where:
Base-Base interactions energy: -339.409
where: short stacking energy: -142.606
Base-Backbone interact. energy: 2.243
local terms energy: -141.737374
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -26.733
flat angles P-C4'-P energy: -19.020
tors. eta vs tors. theta energy: -37.750
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -463.411795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.411795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.467843 (E_RNA)
where:
Base-Base interactions energy: -342.656
where: short stacking energy: -130.868
Base-Backbone interact. energy: -0.223
local terms energy: -122.589083
where:
bonds (distance) C4'-P energy: -19.434
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -9.550
tors. eta vs tors. theta energy: -37.308
Dist. restrs. and SS energy: 2.056 (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: 379
Temperature: 1.157143
Total energy: -418.053798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.053798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.460401 (E_RNA)
where:
Base-Base interactions energy: -299.345
where: short stacking energy: -107.234
Base-Backbone interact. energy: 0.606
local terms energy: -128.815484
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -25.319
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -26.585
Dist. restrs. and SS energy: 8.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -372.212371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.544280 (E_RNA)
where:
Base-Base interactions energy: -266.585
where: short stacking energy: -108.965
Base-Backbone interact. energy: -0.096
local terms energy: -109.864212
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -19.181
flat angles C4'-P-C4' energy: -24.431
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -24.599
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: 379
Temperature: 1.285714
Total energy: -340.812716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.812716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.937186 (E_RNA)
where:
Base-Base interactions energy: -244.484
where: short stacking energy: -90.842
Base-Backbone interact. energy: -0.779
local terms energy: -100.703079
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -21.200
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -18.613
Dist. restrs. and SS energy: 5.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -279.621159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.621159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.874014 (E_RNA)
where:
Base-Base interactions energy: -204.172
where: short stacking energy: -69.453
Base-Backbone interact. energy: 1.343
local terms energy: -83.045249
where:
bonds (distance) C4'-P energy: -15.719
bonds (distance) P-C4' energy: -16.083
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -12.237
Dist. restrs. and SS energy: 6.253 (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: 380
Temperature: 0.900000
Total energy: -512.393247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.393247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.887773 (E_RNA)
where:
Base-Base interactions energy: -371.580
where: short stacking energy: -156.900
Base-Backbone interact. energy: 0.556
local terms energy: -142.863511
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -32.672
flat angles P-C4'-P energy: -19.025
tors. eta vs tors. theta energy: -41.673
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: 2, replica: 6
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -528.334725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.334725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.391323 (E_RNA)
where:
Base-Base interactions energy: -369.218
where: short stacking energy: -158.305
Base-Backbone interact. energy: -0.280
local terms energy: -160.893115
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -49.824
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -482.684642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.684642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.078152 (E_RNA)
where:
Base-Base interactions energy: -355.499
where: short stacking energy: -141.393
Base-Backbone interact. energy: -0.878
local terms energy: -129.701285
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -35.487
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -457.481588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.220750 (E_RNA)
where:
Base-Base interactions energy: -323.468
where: short stacking energy: -134.724
Base-Backbone interact. energy: -1.377
local terms energy: -135.796061
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -25.313
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -38.696
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -434.047057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.047057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.571363 (E_RNA)
where:
Base-Base interactions energy: -318.610
where: short stacking energy: -116.015
Base-Backbone interact. energy: 0.856
local terms energy: -124.344407
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -24.869
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -29.276
Dist. restrs. and SS energy: 7.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -391.783117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.092715 (E_RNA)
where:
Base-Base interactions energy: -277.360
where: short stacking energy: -112.037
Base-Backbone interact. energy: -1.312
local terms energy: -117.420807
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -22.618
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -25.622
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -331.749285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.749285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.827403 (E_RNA)
where:
Base-Base interactions energy: -231.715
where: short stacking energy: -92.836
Base-Backbone interact. energy: -0.096
local terms energy: -110.016227
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -18.097
Dist. restrs. and SS energy: 10.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -317.652906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.652906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.474711 (E_RNA)
where:
Base-Base interactions energy: -229.382
where: short stacking energy: -86.407
Base-Backbone interact. energy: -0.861
local terms energy: -96.231844
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -17.370
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -16.305
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: 1, replica: 1
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -518.965790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.965790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.406754 (E_RNA)
where:
Base-Base interactions energy: -381.015
where: short stacking energy: -160.993
Base-Backbone interact. energy: -0.191
local terms energy: -139.201311
where:
bonds (distance) C4'-P energy: -21.030
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -43.416
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -523.636425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.636425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.083824 (E_RNA)
where:
Base-Base interactions energy: -372.710
where: short stacking energy: -160.500
Base-Backbone interact. energy: -0.291
local terms energy: -152.082678
where:
bonds (distance) C4'-P energy: -31.700
bonds (distance) P-C4' energy: -25.876
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -17.873
tors. eta vs tors. theta energy: -46.428
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: 3, replica: 2
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -474.120904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.120904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.992624 (E_RNA)
where:
Base-Base interactions energy: -346.839
where: short stacking energy: -136.599
Base-Backbone interact. energy: -0.371
local terms energy: -130.782748
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -22.421
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -32.991
Dist. restrs. and SS energy: 3.872 (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: 4
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -483.413599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.413599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.324785 (E_RNA)
where:
Base-Base interactions energy: -353.175
where: short stacking energy: -140.610
Base-Backbone interact. energy: -0.530
local terms energy: -133.287375
where:
bonds (distance) C4'-P energy: -23.247
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -13.865
tors. eta vs tors. theta energy: -38.741
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -420.941998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.941998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.842297 (E_RNA)
where:
Base-Base interactions energy: -304.329
where: short stacking energy: -114.875
Base-Backbone interact. energy: -0.621
local terms energy: -122.929042
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -26.363
Dist. restrs. and SS energy: 6.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -392.783594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.783594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.538621 (E_RNA)
where:
Base-Base interactions energy: -274.552
where: short stacking energy: -112.436
Base-Backbone interact. energy: -0.553
local terms energy: -120.433386
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -20.921
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -29.650
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. 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: -343.378249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.378249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.937306 (E_RNA)
where:
Base-Base interactions energy: -243.142
where: short stacking energy: -104.625
Base-Backbone interact. energy: -0.234
local terms energy: -110.561661
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -25.954
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -25.538
Dist. restrs. and SS energy: 10.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -361.063873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.063873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.063588 (E_RNA)
where:
Base-Base interactions energy: -254.588
where: short stacking energy: -89.738
Base-Backbone interact. energy: 1.143
local terms energy: -111.272794
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -22.544
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -512.722230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.722230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.785292 (E_RNA)
where:
Base-Base interactions energy: -365.732
where: short stacking energy: -158.854
Base-Backbone interact. energy: -0.018
local terms energy: -149.035432
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -44.901
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: 2, replica: 1
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -513.639644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.639644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.115610 (E_RNA)
where:
Base-Base interactions energy: -369.416
where: short stacking energy: -148.072
Base-Backbone interact. energy: 2.028
local terms energy: -147.727551
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -41.392
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -465.260910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.260910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.197409 (E_RNA)
where:
Base-Base interactions energy: -342.343
where: short stacking energy: -136.001
Base-Backbone interact. energy: -0.756
local terms energy: -125.052370
where:
bonds (distance) C4'-P energy: -21.076
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -471.651075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.651075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.259412 (E_RNA)
where:
Base-Base interactions energy: -345.808
where: short stacking energy: -122.326
Base-Backbone interact. energy: -1.357
local terms energy: -129.094213
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -30.498
Dist. restrs. and SS energy: 4.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -417.898046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.898046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.656221 (E_RNA)
where:
Base-Base interactions energy: -312.083
where: short stacking energy: -117.355
Base-Backbone interact. energy: -0.285
local terms energy: -115.585126
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -23.227
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -23.620
Dist. restrs. and SS energy: 8.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -376.692457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.692457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.048877 (E_RNA)
where:
Base-Base interactions energy: -271.233
where: short stacking energy: -111.065
Base-Backbone interact. energy: -1.645
local terms energy: -109.170275
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -16.147
flat angles C4'-P-C4' energy: -24.874
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -25.029
Dist. restrs. and SS energy: 5.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -358.191654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.191654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.196566 (E_RNA)
where:
Base-Base interactions energy: -254.496
where: short stacking energy: -100.875
Base-Backbone interact. energy: -1.302
local terms energy: -107.805860
where:
bonds (distance) C4'-P energy: -21.117
bonds (distance) P-C4' energy: -22.109
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -18.302
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -348.839029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.839029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.937820 (E_RNA)
where:
Base-Base interactions energy: -245.905
where: short stacking energy: -102.886
Base-Backbone interact. energy: -0.144
local terms energy: -105.888259
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -25.223
flat angles P-C4'-P energy: -18.078
tors. eta vs tors. theta energy: -23.036
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: 1, replica: 6
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -520.699846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.699846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.462300 (E_RNA)
where:
Base-Base interactions energy: -371.831
where: short stacking energy: -148.120
Base-Backbone interact. energy: -0.814
local terms energy: -149.817947
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -19.275
tors. eta vs tors. theta energy: -41.719
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: 2, replica: 1
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -499.913654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.913654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.385738 (E_RNA)
where:
Base-Base interactions energy: -358.697
where: short stacking energy: -143.536
Base-Backbone interact. energy: -0.095
local terms energy: -142.593934
where:
bonds (distance) C4'-P energy: -24.726
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -42.224
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: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -475.563118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.563118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.130658 (E_RNA)
where:
Base-Base interactions energy: -352.564
where: short stacking energy: -143.135
Base-Backbone interact. energy: -0.975
local terms energy: -123.591487
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -38.168
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: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -484.149904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.149904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.011116 (E_RNA)
where:
Base-Base interactions energy: -347.354
where: short stacking energy: -142.353
Base-Backbone interact. energy: -0.124
local terms energy: -142.533702
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -34.227
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -405.576452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.576452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.777646 (E_RNA)
where:
Base-Base interactions energy: -292.539
where: short stacking energy: -113.267
Base-Backbone interact. energy: 0.270
local terms energy: -123.447157
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -22.912
flat angles C4'-P-C4' energy: -20.482
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -28.659
Dist. restrs. and SS energy: 8.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -379.685682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.590239 (E_RNA)
where:
Base-Base interactions energy: -264.178
where: short stacking energy: -108.299
Base-Backbone interact. energy: -1.423
local terms energy: -119.988938
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -32.331
flat angles C4'-P-C4' energy: -22.188
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -28.079
Dist. restrs. and SS energy: 5.905 (S_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: 383
Temperature: 1.285714
Total energy: -326.756946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.756946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.258003 (E_RNA)
where:
Base-Base interactions energy: -222.557
where: short stacking energy: -81.809
Base-Backbone interact. energy: -1.020
local terms energy: -105.765223
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -23.630
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -19.082
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -341.611218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.611218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.876539 (E_RNA)
where:
Base-Base interactions energy: -233.084
where: short stacking energy: -100.849
Base-Backbone interact. energy: -0.289
local terms energy: -113.503710
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -25.045
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -18.203
Dist. restrs. and SS energy: 5.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -519.122071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.122071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.249858 (E_RNA)
where:
Base-Base interactions energy: -373.261
where: short stacking energy: -156.071
Base-Backbone interact. energy: -0.668
local terms energy: -146.320697
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -40.144
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -520.331576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.331576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.288477 (E_RNA)
where:
Base-Base interactions energy: -371.785
where: short stacking energy: -156.619
Base-Backbone interact. energy: -0.112
local terms energy: -149.392193
where:
bonds (distance) C4'-P energy: -20.290
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -47.777
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: 3, replica: 4
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -480.178908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.178908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.956008 (E_RNA)
where:
Base-Base interactions energy: -346.103
where: short stacking energy: -137.729
Base-Backbone interact. energy: -1.802
local terms energy: -134.051140
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -35.046
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: 4, replica: 2
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -467.114866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.114866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.812043 (E_RNA)
where:
Base-Base interactions energy: -348.386
where: short stacking energy: -139.986
Base-Backbone interact. energy: -0.109
local terms energy: -124.317823
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -27.494
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -32.613
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: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -424.217084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.217084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.099783 (E_RNA)
where:
Base-Base interactions energy: -320.141
where: short stacking energy: -120.698
Base-Backbone interact. energy: -0.444
local terms energy: -115.577766
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -24.880
Dist. restrs. and SS energy: 8.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.063 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -400.745107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.745107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.782325 (E_RNA)
where:
Base-Base interactions energy: -276.419
where: short stacking energy: -114.866
Base-Backbone interact. energy: -1.468
local terms energy: -125.895342
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -7.329
tors. eta vs tors. theta energy: -32.140
Dist. restrs. and SS energy: 3.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -350.783698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.179811 (E_RNA)
where:
Base-Base interactions energy: -254.817
where: short stacking energy: -95.758
Base-Backbone interact. energy: -0.544
local terms energy: -97.818132
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -22.845
flat angles P-C4'-P energy: -10.035
tors. eta vs tors. theta energy: -18.415
Dist. restrs. and SS energy: 2.396 (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: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -319.393395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.393395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.201392 (E_RNA)
where:
Base-Base interactions energy: -230.322
where: short stacking energy: -91.862
Base-Backbone interact. energy: 0.137
local terms energy: -96.735668
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -23.626
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -15.687
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -510.085223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.085223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.299579 (E_RNA)
where:
Base-Base interactions energy: -359.580
where: short stacking energy: -148.461
Base-Backbone interact. energy: 0.612
local terms energy: -152.331092
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -39.447
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -514.462921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.173489 (E_RNA)
where:
Base-Base interactions energy: -368.483
where: short stacking energy: -150.824
Base-Backbone interact. energy: -0.008
local terms energy: -147.682612
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -44.729
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: 3, replica: 4
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -483.289134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.289134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.514030 (E_RNA)
where:
Base-Base interactions energy: -352.562
where: short stacking energy: -139.552
Base-Backbone interact. energy: -0.579
local terms energy: -132.443555
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -25.540
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: -36.601
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -476.029635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.029635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.071815 (E_RNA)
where:
Base-Base interactions energy: -348.282
where: short stacking energy: -137.004
Base-Backbone interact. energy: -0.562
local terms energy: -133.227748
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -34.050
Dist. restrs. and SS energy: 6.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -422.037423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.037423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.708271 (E_RNA)
where:
Base-Base interactions energy: -310.243
where: short stacking energy: -115.037
Base-Backbone interact. energy: -0.661
local terms energy: -122.804316
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -27.998
Dist. restrs. and SS energy: 11.671 (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: 3
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -388.603488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.603488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.337790 (E_RNA)
where:
Base-Base interactions energy: -257.590
where: short stacking energy: -108.147
Base-Backbone interact. energy: -0.959
local terms energy: -131.788861
where:
bonds (distance) C4'-P energy: -30.443
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -28.508
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: 7, replica: 5
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -339.128215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.128215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.038540 (E_RNA)
where:
Base-Base interactions energy: -238.386
where: short stacking energy: -90.520
Base-Backbone interact. energy: -0.278
local terms energy: -109.374389
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -21.762
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -18.171
Dist. restrs. and SS energy: 8.910 (S_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: 385
Temperature: 1.350000
Total energy: -313.405091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.942788 (E_RNA)
where:
Base-Base interactions energy: -220.061
where: short stacking energy: -74.944
Base-Backbone interact. energy: -1.366
local terms energy: -99.516491
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -21.988
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -13.347
Dist. restrs. and SS energy: 7.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -523.398560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.526650 (E_RNA)
where:
Base-Base interactions energy: -375.847
where: short stacking energy: -159.002
Base-Backbone interact. energy: -0.043
local terms energy: -148.636920
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -531.424129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.424129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.335656 (E_RNA)
where:
Base-Base interactions energy: -383.228
where: short stacking energy: -150.470
Base-Backbone interact. energy: -0.603
local terms energy: -148.504982
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -43.450
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: 3, replica: 2
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -484.468683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.468683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.928704 (E_RNA)
where:
Base-Base interactions energy: -362.967
where: short stacking energy: -149.264
Base-Backbone interact. energy: -0.117
local terms energy: -124.844485
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -15.383
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -37.281
Dist. restrs. and SS energy: 3.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -482.946811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.946811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.114455 (E_RNA)
where:
Base-Base interactions energy: -349.129
where: short stacking energy: -145.538
Base-Backbone interact. energy: -0.328
local terms energy: -135.941444
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -23.135
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -40.739
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -408.775510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.775510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.850632 (E_RNA)
where:
Base-Base interactions energy: -286.741
where: short stacking energy: -119.439
Base-Backbone interact. energy: -0.305
local terms energy: -121.804391
where:
bonds (distance) C4'-P energy: -30.541
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -23.678
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -30.124
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -383.194489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.194489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.473350 (E_RNA)
where:
Base-Base interactions energy: -300.099
where: short stacking energy: -116.468
Base-Backbone interact. energy: 2.320
local terms energy: -99.363436
where:
bonds (distance) C4'-P energy: -18.924
bonds (distance) P-C4' energy: -21.948
flat angles C4'-P-C4' energy: -25.580
flat angles P-C4'-P energy: -8.821
tors. eta vs tors. theta energy: -24.091
Dist. restrs. and SS energy: 12.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -332.578672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.578672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.555876 (E_RNA)
where:
Base-Base interactions energy: -237.989
where: short stacking energy: -81.772
Base-Backbone interact. energy: 0.441
local terms energy: -100.008565
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -16.633
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -18.665
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -364.962484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.962484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.899476 (E_RNA)
where:
Base-Base interactions energy: -266.115
where: short stacking energy: -97.692
Base-Backbone interact. energy: -0.363
local terms energy: -99.441015
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -20.891
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -23.352
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -529.423284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.423284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.011754 (E_RNA)
where:
Base-Base interactions energy: -377.250
where: short stacking energy: -159.686
Base-Backbone interact. energy: -0.008
local terms energy: -153.754443
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -45.365
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: 2
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -481.552758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.552758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.417098 (E_RNA)
where:
Base-Base interactions energy: -344.990
where: short stacking energy: -141.287
Base-Backbone interact. energy: -0.381
local terms energy: -141.045614
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -26.636
flat angles P-C4'-P energy: -17.717
tors. eta vs tors. theta energy: -39.891
Dist. restrs. and SS energy: 4.864 (S_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: -507.633027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.633027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.145509 (E_RNA)
where:
Base-Base interactions energy: -353.463
where: short stacking energy: -147.659
Base-Backbone interact. energy: -0.261
local terms energy: -155.420770
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -43.444
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: 4, replica: 4
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -478.490713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.490713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.292692 (E_RNA)
where:
Base-Base interactions energy: -343.545
where: short stacking energy: -145.584
Base-Backbone interact. energy: -0.489
local terms energy: -136.258953
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -36.806
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -421.136621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.136621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.386855 (E_RNA)
where:
Base-Base interactions energy: -307.858
where: short stacking energy: -118.045
Base-Backbone interact. energy: 0.042
local terms energy: -113.570350
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -21.095
flat angles C4'-P-C4' energy: -24.015
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -30.330
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -394.882790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.882790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.164378 (E_RNA)
where:
Base-Base interactions energy: -301.676
where: short stacking energy: -118.273
Base-Backbone interact. energy: -0.246
local terms energy: -104.634177
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -20.828
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -24.052
Dist. restrs. and SS energy: 11.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -341.693067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.693067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.412540 (E_RNA)
where:
Base-Base interactions energy: -243.056
where: short stacking energy: -96.170
Base-Backbone interact. energy: -0.710
local terms energy: -106.367400
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: -14.477
Dist. restrs. and SS energy: 7.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -361.124196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.171799 (E_RNA)
where:
Base-Base interactions energy: -244.010
where: short stacking energy: -92.298
Base-Backbone interact. energy: -0.329
local terms energy: -119.832845
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -23.699
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -24.940
Dist. restrs. and SS energy: 3.048 (S_DIST_RNA)
chem. 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: -534.286658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.286658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.827040 (E_RNA)
where:
Base-Base interactions energy: -377.077
where: short stacking energy: -157.882
Base-Backbone interact. energy: -0.304
local terms energy: -158.446006
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -33.918
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -45.388
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -502.400602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.400602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.628790 (E_RNA)
where:
Base-Base interactions energy: -363.337
where: short stacking energy: -145.142
Base-Backbone interact. energy: -0.266
local terms energy: -144.025954
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -37.869
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: 3, replica: 1
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -512.149394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.149394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.763575 (E_RNA)
where:
Base-Base interactions energy: -368.124
where: short stacking energy: -154.424
Base-Backbone interact. energy: -0.434
local terms energy: -144.205362
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -26.436
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -49.354
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -468.438969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.438969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.634856 (E_RNA)
where:
Base-Base interactions energy: -339.445
where: short stacking energy: -133.511
Base-Backbone interact. energy: -0.992
local terms energy: -131.725820
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -23.645
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -34.500
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -407.426377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.426377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.949568 (E_RNA)
where:
Base-Base interactions energy: -286.524
where: short stacking energy: -113.727
Base-Backbone interact. energy: -0.728
local terms energy: -120.698034
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -16.189
tors. eta vs tors. theta energy: -22.885
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -422.286495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.286495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.339446 (E_RNA)
where:
Base-Base interactions energy: -312.970
where: short stacking energy: -125.216
Base-Backbone interact. energy: -0.609
local terms energy: -120.522952
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -25.629
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -14.923
tors. eta vs tors. theta energy: -29.647
Dist. restrs. and SS energy: 11.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -371.604558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.604558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.763391 (E_RNA)
where:
Base-Base interactions energy: -259.122
where: short stacking energy: -108.155
Base-Backbone interact. energy: 1.703
local terms energy: -115.343765
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -27.280
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -16.458
tors. eta vs tors. theta energy: -27.712
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: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -337.418234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.418234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.217631 (E_RNA)
where:
Base-Base interactions energy: -249.922
where: short stacking energy: -88.002
Base-Backbone interact. energy: 0.822
local terms energy: -95.117750
where:
bonds (distance) C4'-P energy: -21.286
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -15.305
flat angles P-C4'-P energy: -15.494
tors. eta vs tors. theta energy: -23.366
Dist. restrs. and SS energy: 6.799 (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: 389
Temperature: 0.900000
Total energy: -526.697854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.697854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.104905 (E_RNA)
where:
Base-Base interactions energy: -372.288
where: short stacking energy: -154.849
Base-Backbone interact. energy: -0.209
local terms energy: -155.608110
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -32.970
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -518.832419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.832419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.781817 (E_RNA)
where:
Base-Base interactions energy: -371.160
where: short stacking energy: -154.845
Base-Backbone interact. energy: -0.107
local terms energy: -148.515053
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -40.972
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -497.722333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.722333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.538506 (E_RNA)
where:
Base-Base interactions energy: -368.673
where: short stacking energy: -156.621
Base-Backbone interact. energy: -0.138
local terms energy: -134.727540
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -28.920
flat angles P-C4'-P energy: -15.853
tors. eta vs tors. theta energy: -38.444
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -462.751998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.751998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.366264 (E_RNA)
where:
Base-Base interactions energy: -338.032
where: short stacking energy: -128.854
Base-Backbone interact. energy: -0.460
local terms energy: -126.423589
where:
bonds (distance) C4'-P energy: -26.112
bonds (distance) P-C4' energy: -21.518
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -33.127
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -398.180083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.180083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.568183 (E_RNA)
where:
Base-Base interactions energy: -288.250
where: short stacking energy: -110.564
Base-Backbone interact. energy: -1.165
local terms energy: -109.153665
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -13.293
tors. eta vs tors. theta energy: -27.559
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -411.691972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.691972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.283133 (E_RNA)
where:
Base-Base interactions energy: -312.365
where: short stacking energy: -115.315
Base-Backbone interact. energy: -0.086
local terms energy: -112.311153
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -19.292
flat angles P-C4'-P energy: -14.601
tors. eta vs tors. theta energy: -29.893
Dist. restrs. and SS energy: 11.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -372.043969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.043969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.786239 (E_RNA)
where:
Base-Base interactions energy: -262.692
where: short stacking energy: -107.182
Base-Backbone interact. energy: -0.799
local terms energy: -111.295514
where:
bonds (distance) C4'-P energy: -17.673
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -23.008
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -22.268
Dist. restrs. and SS energy: 2.742 (S_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: 389
Temperature: 1.350000
Total energy: -337.600163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.600163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.834051 (E_RNA)
where:
Base-Base interactions energy: -238.771
where: short stacking energy: -98.466
Base-Backbone interact. energy: -1.018
local terms energy: -104.045166
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -22.319
flat angles C4'-P-C4' energy: -19.732
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -19.719
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: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -527.835535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.835535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.829982 (E_RNA)
where:
Base-Base interactions energy: -374.888
where: short stacking energy: -153.223
Base-Backbone interact. energy: -0.044
local terms energy: -153.897818
where:
bonds (distance) C4'-P energy: -31.206
bonds (distance) P-C4' energy: -21.794
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -44.548
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: 6
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -512.922293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.922293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.188143 (E_RNA)
where:
Base-Base interactions energy: -364.856
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.014
local terms energy: -149.317553
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -31.445
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -44.931
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: 3, replica: 4
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -470.684246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.684246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.006401 (E_RNA)
where:
Base-Base interactions energy: -343.960
where: short stacking energy: -141.777
Base-Backbone interact. energy: 0.289
local terms energy: -129.611954
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -26.385
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -36.405
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -465.841998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.680411 (E_RNA)
where:
Base-Base interactions energy: -345.570
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.886
local terms energy: -126.224405
where:
bonds (distance) C4'-P energy: -18.343
bonds (distance) P-C4' energy: -21.898
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -37.747
Dist. restrs. and SS energy: 6.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -426.423449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.423449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.061477 (E_RNA)
where:
Base-Base interactions energy: -317.590
where: short stacking energy: -129.105
Base-Backbone interact. energy: -0.531
local terms energy: -120.487109
where:
bonds (distance) C4'-P energy: -21.218
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -27.538
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -34.318
Dist. restrs. and SS energy: 11.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -390.820800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.820800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.311463 (E_RNA)
where:
Base-Base interactions energy: -275.857
where: short stacking energy: -114.307
Base-Backbone interact. energy: 1.984
local terms energy: -119.438245
where:
bonds (distance) C4'-P energy: -22.592
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -25.716
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -28.112
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -351.933326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.933326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.912784 (E_RNA)
where:
Base-Base interactions energy: -265.337
where: short stacking energy: -98.582
Base-Backbone interact. energy: 0.298
local terms energy: -92.214306
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -21.212
Dist. restrs. and SS energy: 4.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -314.706248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.706248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.186112 (E_RNA)
where:
Base-Base interactions energy: -209.388
where: short stacking energy: -87.342
Base-Backbone interact. energy: -0.456
local terms energy: -115.342236
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -16.861
Dist. restrs. and SS energy: 10.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -530.907643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.907643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.903252 (E_RNA)
where:
Base-Base interactions energy: -378.536
where: short stacking energy: -162.020
Base-Backbone interact. energy: -0.481
local terms energy: -152.886285
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -46.049
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: 2, replica: 6
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -516.459253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.459253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.539159 (E_RNA)
where:
Base-Base interactions energy: -374.729
where: short stacking energy: -154.377
Base-Backbone interact. energy: -0.002
local terms energy: -142.807970
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -39.870
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: 3, replica: 4
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -482.260491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.260491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.326876 (E_RNA)
where:
Base-Base interactions energy: -354.046
where: short stacking energy: -135.942
Base-Backbone interact. energy: -0.406
local terms energy: -130.648483
where:
bonds (distance) C4'-P energy: -23.116
bonds (distance) P-C4' energy: -22.512
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -36.400
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -484.793557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.793557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.109846 (E_RNA)
where:
Base-Base interactions energy: -348.687
where: short stacking energy: -146.512
Base-Backbone interact. energy: -0.140
local terms energy: -141.283436
where:
bonds (distance) C4'-P energy: -23.427
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -39.509
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: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -409.842791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.842791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.651824 (E_RNA)
where:
Base-Base interactions energy: -307.703
where: short stacking energy: -123.648
Base-Backbone interact. energy: -0.819
local terms energy: -112.413834
where:
bonds (distance) C4'-P energy: -19.842
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -24.496
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -32.367
Dist. restrs. and SS energy: 10.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -378.929696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.929696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.728933 (E_RNA)
where:
Base-Base interactions energy: -285.808
where: short stacking energy: -106.900
Base-Backbone interact. energy: 0.868
local terms energy: -95.789186
where:
bonds (distance) C4'-P energy: -20.691
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -16.979
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -26.981
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: 5
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -360.266340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.266340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.483073 (E_RNA)
where:
Base-Base interactions energy: -254.779
where: short stacking energy: -106.769
Base-Backbone interact. energy: -0.549
local terms energy: -110.360232
where:
bonds (distance) C4'-P energy: -10.908
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -24.004
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -25.516
Dist. restrs. and SS energy: 5.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -317.851446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.851446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.464323 (E_RNA)
where:
Base-Base interactions energy: -221.390
where: short stacking energy: -87.642
Base-Backbone interact. energy: -1.219
local terms energy: -105.855261
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -14.512
tors. eta vs tors. theta energy: -22.264
Dist. restrs. and SS energy: 10.613 (S_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: 392
Temperature: 0.900000
Total energy: -529.308466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.308466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.570813 (E_RNA)
where:
Base-Base interactions energy: -375.847
where: short stacking energy: -160.055
Base-Backbone interact. energy: -0.121
local terms energy: -154.602484
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -44.024
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -524.169552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.169552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.480534 (E_RNA)
where:
Base-Base interactions energy: -377.389
where: short stacking energy: -150.071
Base-Backbone interact. energy: -0.011
local terms energy: -148.080159
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -44.783
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -492.379634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.379634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.381147 (E_RNA)
where:
Base-Base interactions energy: -361.182
where: short stacking energy: -152.657
Base-Backbone interact. energy: -0.112
local terms energy: -138.087123
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -21.112
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -39.168
Dist. restrs. and SS energy: 7.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -480.369613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.369613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.015335 (E_RNA)
where:
Base-Base interactions energy: -344.460
where: short stacking energy: -132.939
Base-Backbone interact. energy: -1.045
local terms energy: -136.509680
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -24.498
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -37.032
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: 5, replica: 3
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -415.918569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.918569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.539549 (E_RNA)
where:
Base-Base interactions energy: -306.570
where: short stacking energy: -109.714
Base-Backbone interact. energy: 0.226
local terms energy: -110.194999
where:
bonds (distance) C4'-P energy: -20.897
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -20.984
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -23.955
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -414.950763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.950763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.745015 (E_RNA)
where:
Base-Base interactions energy: -308.894
where: short stacking energy: -120.300
Base-Backbone interact. energy: -0.408
local terms energy: -118.260001
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -22.536
flat angles C4'-P-C4' energy: -16.298
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -28.986
Dist. restrs. and SS energy: 11.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -366.922134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.922134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.244257 (E_RNA)
where:
Base-Base interactions energy: -246.358
where: short stacking energy: -96.967
Base-Backbone interact. energy: -0.504
local terms energy: -125.381314
where:
bonds (distance) C4'-P energy: -29.283
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -26.034
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -329.716704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.716704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.861742 (E_RNA)
where:
Base-Base interactions energy: -242.233
where: short stacking energy: -90.749
Base-Backbone interact. energy: 0.504
local terms energy: -96.293022
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -7.649
tors. eta vs tors. theta energy: -12.059
Dist. restrs. and SS energy: 8.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -507.875353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.875353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.284005 (E_RNA)
where:
Base-Base interactions energy: -368.966
where: short stacking energy: -146.965
Base-Backbone interact. energy: -0.041
local terms energy: -141.277326
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -23.027
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -41.657
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: 2, replica: 6
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -522.563731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.563731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.146779 (E_RNA)
where:
Base-Base interactions energy: -380.426
where: short stacking energy: -156.990
Base-Backbone interact. energy: -0.313
local terms energy: -143.407644
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -44.669
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -493.686711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.545237 (E_RNA)
where:
Base-Base interactions energy: -362.795
where: short stacking energy: -148.030
Base-Backbone interact. energy: -0.528
local terms energy: -136.222054
where:
bonds (distance) C4'-P energy: -19.002
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -42.927
Dist. restrs. and SS energy: 5.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -476.926733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.926733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.013613 (E_RNA)
where:
Base-Base interactions energy: -343.545
where: short stacking energy: -137.563
Base-Backbone interact. energy: -0.314
local terms energy: -134.154789
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -29.763
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: 5, replica: 3
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -453.409904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.409904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.130026 (E_RNA)
where:
Base-Base interactions energy: -328.366
where: short stacking energy: -137.688
Base-Backbone interact. energy: -0.475
local terms energy: -125.289382
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -24.589
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -34.030
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -395.239209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.239209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.995130 (E_RNA)
where:
Base-Base interactions energy: -297.491
where: short stacking energy: -105.162
Base-Backbone interact. energy: 0.211
local terms energy: -109.793538
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -25.468
flat angles C4'-P-C4' energy: -24.785
flat angles P-C4'-P energy: -11.971
tors. eta vs tors. theta energy: -26.288
Dist. restrs. and SS energy: 11.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -356.315769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.315769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.005680 (E_RNA)
where:
Base-Base interactions energy: -246.089
where: short stacking energy: -94.718
Base-Backbone interact. energy: -0.368
local terms energy: -112.549106
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -17.883
tors. eta vs tors. theta energy: -22.620
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: 8, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -341.583652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.583652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.524805 (E_RNA)
where:
Base-Base interactions energy: -237.775
where: short stacking energy: -107.103
Base-Backbone interact. energy: -1.244
local terms energy: -109.505649
where:
bonds (distance) C4'-P energy: -21.754
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -19.682
Dist. restrs. and SS energy: 6.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -528.365488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.365488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.847230 (E_RNA)
where:
Base-Base interactions energy: -380.079
where: short stacking energy: -159.218
Base-Backbone interact. energy: -0.008
local terms energy: -149.760291
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -510.402261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.402261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.797722 (E_RNA)
where:
Base-Base interactions energy: -377.746
where: short stacking energy: -152.483
Base-Backbone interact. energy: -0.373
local terms energy: -133.678430
where:
bonds (distance) C4'-P energy: -18.846
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -42.441
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -506.481479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.869265 (E_RNA)
where:
Base-Base interactions energy: -374.043
where: short stacking energy: -156.196
Base-Backbone interact. energy: -0.082
local terms energy: -136.744045
where:
bonds (distance) C4'-P energy: -20.947
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -42.004
Dist. restrs. and SS energy: 4.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -469.414972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.414972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.806098 (E_RNA)
where:
Base-Base interactions energy: -347.210
where: short stacking energy: -138.352
Base-Backbone interact. energy: -0.996
local terms energy: -122.622839
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -19.006
flat angles C4'-P-C4' energy: -24.098
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -35.370
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -441.698099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.698099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.992006 (E_RNA)
where:
Base-Base interactions energy: -320.099
where: short stacking energy: -116.602
Base-Backbone interact. energy: -0.528
local terms energy: -121.364504
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -26.347
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -29.489
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: 7
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -401.165440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.165440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.200430 (E_RNA)
where:
Base-Base interactions energy: -294.095
where: short stacking energy: -107.082
Base-Backbone interact. energy: -1.358
local terms energy: -117.874688
where:
bonds (distance) C4'-P energy: -19.673
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -26.843
Dist. restrs. and SS energy: 12.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -365.122285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.122285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.285325 (E_RNA)
where:
Base-Base interactions energy: -259.224
where: short stacking energy: -98.943
Base-Backbone interact. energy: -0.875
local terms energy: -107.186425
where:
bonds (distance) C4'-P energy: -19.316
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -22.090
flat angles P-C4'-P energy: -15.463
tors. eta vs tors. theta energy: -21.514
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: 8, replica: 5
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -345.001133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.001133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.100322 (E_RNA)
where:
Base-Base interactions energy: -245.262
where: short stacking energy: -98.599
Base-Backbone interact. energy: 1.834
local terms energy: -106.672154
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -21.234
flat angles C4'-P-C4' energy: -19.138
flat angles P-C4'-P energy: -16.592
tors. eta vs tors. theta energy: -23.671
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: 1, replica: 6
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -533.330383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.330383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.560758 (E_RNA)
where:
Base-Base interactions energy: -382.324
where: short stacking energy: -161.413
Base-Backbone interact. energy: -0.108
local terms energy: -152.128706
where:
bonds (distance) C4'-P energy: -31.025
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -45.283
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: 2
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -500.787247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.787247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.705811 (E_RNA)
where:
Base-Base interactions energy: -372.683
where: short stacking energy: -154.648
Base-Backbone interact. energy: -0.116
local terms energy: -130.906778
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -25.420
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -41.958
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -511.297417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.297417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.248667 (E_RNA)
where:
Base-Base interactions energy: -361.660
where: short stacking energy: -149.298
Base-Backbone interact. energy: -0.707
local terms energy: -150.881833
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -42.846
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -458.022317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.022317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.950918 (E_RNA)
where:
Base-Base interactions energy: -329.946
where: short stacking energy: -137.332
Base-Backbone interact. energy: -1.855
local terms energy: -128.150239
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -26.880
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -31.638
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -421.811572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.811572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.627549 (E_RNA)
where:
Base-Base interactions energy: -296.553
where: short stacking energy: -125.808
Base-Backbone interact. energy: -0.431
local terms energy: -125.643837
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -24.089
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -31.048
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -398.140662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.140662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.964349 (E_RNA)
where:
Base-Base interactions energy: -287.494
where: short stacking energy: -109.248
Base-Backbone interact. energy: -0.300
local terms energy: -120.451778
where:
bonds (distance) C4'-P energy: -26.611
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -25.368
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -22.653
Dist. restrs. and SS energy: 9.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -355.686969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.686969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.159443 (E_RNA)
where:
Base-Base interactions energy: -260.205
where: short stacking energy: -107.010
Base-Backbone interact. energy: -0.285
local terms energy: -102.531922
where:
bonds (distance) C4'-P energy: -19.126
bonds (distance) P-C4' energy: -23.218
flat angles C4'-P-C4' energy: -24.436
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -20.766
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -349.582577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.582577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.896492 (E_RNA)
where:
Base-Base interactions energy: -239.860
where: short stacking energy: -94.784
Base-Backbone interact. energy: -1.287
local terms energy: -115.749424
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -19.259
Dist. restrs. and SS energy: 7.314 (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: 6
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -537.273749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.273749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.366158 (E_RNA)
where:
Base-Base interactions energy: -384.102
where: short stacking energy: -163.147
Base-Backbone interact. energy: -0.175
local terms energy: -155.089253
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 2.092 (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: 2
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -513.426217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.426217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.529230 (E_RNA)
where:
Base-Base interactions energy: -367.675
where: short stacking energy: -154.186
Base-Backbone interact. energy: -0.298
local terms energy: -150.555780
where:
bonds (distance) C4'-P energy: -26.755
bonds (distance) P-C4' energy: -30.966
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -43.016
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -527.940920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.940920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.574640 (E_RNA)
where:
Base-Base interactions energy: -370.540
where: short stacking energy: -158.530
Base-Backbone interact. energy: -0.238
local terms energy: -158.796879
where:
bonds (distance) C4'-P energy: -33.040
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -32.587
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -45.428
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -457.074838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.074838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.391119 (E_RNA)
where:
Base-Base interactions energy: -329.896
where: short stacking energy: -130.869
Base-Backbone interact. energy: -0.640
local terms energy: -128.854279
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -35.143
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: 5, replica: 3
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -433.963264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.963264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.275819 (E_RNA)
where:
Base-Base interactions energy: -316.199
where: short stacking energy: -123.588
Base-Backbone interact. energy: -0.180
local terms energy: -117.896295
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -19.757
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -30.474
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -419.013730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.676245 (E_RNA)
where:
Base-Base interactions energy: -301.149
where: short stacking energy: -115.480
Base-Backbone interact. energy: -0.233
local terms energy: -125.005942
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -24.980
flat angles P-C4'-P energy: -16.499
tors. eta vs tors. theta energy: -32.707
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -356.110504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.110504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.411087 (E_RNA)
where:
Base-Base interactions energy: -257.278
where: short stacking energy: -97.949
Base-Backbone interact. energy: -0.362
local terms energy: -100.770929
where:
bonds (distance) C4'-P energy: -21.236
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -17.413
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: 8, replica: 8
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -341.845928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.845928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.596474 (E_RNA)
where:
Base-Base interactions energy: -242.078
where: short stacking energy: -90.996
Base-Backbone interact. energy: -1.739
local terms energy: -107.245071
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -27.219
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -20.802
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -521.419190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.973384 (E_RNA)
where:
Base-Base interactions energy: -374.574
where: short stacking energy: -151.019
Base-Backbone interact. energy: -0.474
local terms energy: -147.925616
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -23.081
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -40.541
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -527.130909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.130909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.658124 (E_RNA)
where:
Base-Base interactions energy: -377.447
where: short stacking energy: -153.959
Base-Backbone interact. energy: -0.287
local terms energy: -150.923537
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -43.467
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: 3, replica: 2
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -514.782474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.782474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.815721 (E_RNA)
where:
Base-Base interactions energy: -375.112
where: short stacking energy: -154.552
Base-Backbone interact. energy: -0.366
local terms energy: -142.337541
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -28.010
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -42.399
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -453.951037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.951037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.931984 (E_RNA)
where:
Base-Base interactions energy: -315.600
where: short stacking energy: -129.453
Base-Backbone interact. energy: -0.424
local terms energy: -139.010696
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -36.178
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -450.000771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.000771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.370600 (E_RNA)
where:
Base-Base interactions energy: -322.458
where: short stacking energy: -133.238
Base-Backbone interact. energy: -0.123
local terms energy: -127.790076
where:
bonds (distance) C4'-P energy: -20.189
bonds (distance) P-C4' energy: -16.851
flat angles C4'-P-C4' energy: -34.845
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -37.682
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -409.623741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.623741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.556660 (E_RNA)
where:
Base-Base interactions energy: -301.355
where: short stacking energy: -110.292
Base-Backbone interact. energy: 2.810
local terms energy: -117.794169
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -21.800
flat angles P-C4'-P energy: -12.097
tors. eta vs tors. theta energy: -27.960
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -354.714852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.714852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.340418 (E_RNA)
where:
Base-Base interactions energy: -249.272
where: short stacking energy: -90.205
Base-Backbone interact. energy: -0.592
local terms energy: -110.476415
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -23.298
flat angles C4'-P-C4' energy: -21.474
flat angles P-C4'-P energy: -14.919
tors. eta vs tors. theta energy: -23.439
Dist. restrs. and SS energy: 5.626 (S_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: 397
Temperature: 1.350000
Total energy: -333.611784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.611784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.323753 (E_RNA)
where:
Base-Base interactions energy: -233.084
where: short stacking energy: -92.352
Base-Backbone interact. energy: -0.624
local terms energy: -109.615792
where:
bonds (distance) C4'-P energy: -21.572
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -22.943
Dist. restrs. and SS energy: 9.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -528.764073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.764073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.530478 (E_RNA)
where:
Base-Base interactions energy: -375.347
where: short stacking energy: -148.794
Base-Backbone interact. energy: -0.166
local terms energy: -155.017126
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -43.501
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: 2, replica: 6
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -506.908444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.908444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.577863 (E_RNA)
where:
Base-Base interactions energy: -370.399
where: short stacking energy: -149.167
Base-Backbone interact. energy: -0.007
local terms energy: -138.171344
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -27.070
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: -43.239
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -493.931178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.931178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.815054 (E_RNA)
where:
Base-Base interactions energy: -363.604
where: short stacking energy: -150.731
Base-Backbone interact. energy: -0.148
local terms energy: -133.062634
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -21.460
flat angles C4'-P-C4' energy: -22.118
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -42.673
Dist. restrs. and SS energy: 2.884 (S_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: 398
Temperature: 1.092857
Total energy: -467.078363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.078363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.258286 (E_RNA)
where:
Base-Base interactions energy: -330.970
where: short stacking energy: -131.789
Base-Backbone interact. energy: -1.192
local terms energy: -136.096153
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -21.353
tors. eta vs tors. theta energy: -34.458
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: 5, replica: 3
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -448.506254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.506254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.846904 (E_RNA)
where:
Base-Base interactions energy: -324.337
where: short stacking energy: -128.877
Base-Backbone interact. energy: -0.260
local terms energy: -124.249731
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -20.942
flat angles P-C4'-P energy: -13.848
tors. eta vs tors. theta energy: -35.323
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -419.287906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.287906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.965726 (E_RNA)
where:
Base-Base interactions energy: -298.508
where: short stacking energy: -113.481
Base-Backbone interact. energy: 1.777
local terms energy: -128.348249
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -26.868
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -26.576
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -343.328013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.328013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.059431 (E_RNA)
where:
Base-Base interactions energy: -247.983
where: short stacking energy: -104.236
Base-Backbone interact. energy: 0.504
local terms energy: -107.102699
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -19.031
flat angles P-C4'-P energy: -13.831
tors. eta vs tors. theta energy: -24.892
Dist. restrs. and SS energy: 9.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -331.241509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.241509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.204956 (E_RNA)
where:
Base-Base interactions energy: -238.547
where: short stacking energy: -91.471
Base-Backbone interact. energy: -0.348
local terms energy: -101.309469
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -16.600
flat angles C4'-P-C4' energy: -26.143
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -20.597
Dist. restrs. and SS energy: 8.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -531.650846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.650846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.843734 (E_RNA)
where:
Base-Base interactions energy: -384.525
where: short stacking energy: -163.081
Base-Backbone interact. energy: -0.259
local terms energy: -148.059179
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -30.579
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -44.960
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -513.018482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.018482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.954815 (E_RNA)
where:
Base-Base interactions energy: -362.113
where: short stacking energy: -155.236
Base-Backbone interact. energy: -0.253
local terms energy: -156.589477
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -33.259
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -43.331
Dist. restrs. and SS energy: 5.936 (S_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: 399
Temperature: 1.028571
Total energy: -498.959073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.959073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.934782 (E_RNA)
where:
Base-Base interactions energy: -366.558
where: short stacking energy: -154.936
Base-Backbone interact. energy: -0.008
local terms energy: -134.368404
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -40.202
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: 3
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -456.211077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.211077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.305064 (E_RNA)
where:
Base-Base interactions energy: -329.466
where: short stacking energy: -132.046
Base-Backbone interact. energy: -0.901
local terms energy: -125.938003
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -24.370
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -35.646
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -431.652091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.652091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.309468 (E_RNA)
where:
Base-Base interactions energy: -300.431
where: short stacking energy: -122.367
Base-Backbone interact. energy: -0.546
local terms energy: -132.332175
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -26.938
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: 6, replica: 7
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -390.901898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.901898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.454129 (E_RNA)
where:
Base-Base interactions energy: -298.507
where: short stacking energy: -120.180
Base-Backbone interact. energy: -1.346
local terms energy: -104.041097
where:
bonds (distance) C4'-P energy: -12.739
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -29.148
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -24.927
Dist. restrs. and SS energy: 11.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -336.218653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.218653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.225950 (E_RNA)
where:
Base-Base interactions energy: -231.725
where: short stacking energy: -87.180
Base-Backbone interact. energy: -1.724
local terms energy: -109.776893
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -22.690
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -19.081
Dist. restrs. and SS energy: 7.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -346.125859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.125859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.727976 (E_RNA)
where:
Base-Base interactions energy: -239.804
where: short stacking energy: -102.655
Base-Backbone interact. energy: -0.648
local terms energy: -108.275637
where:
bonds (distance) C4'-P energy: -18.475
bonds (distance) P-C4' energy: -25.409
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -24.975
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -528.749579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.749579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.783274 (E_RNA)
where:
Base-Base interactions energy: -374.306
where: short stacking energy: -154.836
Base-Backbone interact. energy: -0.010
local terms energy: -155.466824
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -25.924
flat angles C4'-P-C4' energy: -31.809
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -46.535
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: 2, replica: 2
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -505.134974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.134974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.683546 (E_RNA)
where:
Base-Base interactions energy: -377.785
where: short stacking energy: -155.098
Base-Backbone interact. energy: -0.107
local terms energy: -132.791692
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -43.159
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -482.599824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.599824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.740372 (E_RNA)
where:
Base-Base interactions energy: -345.390
where: short stacking energy: -135.210
Base-Backbone interact. energy: -0.138
local terms energy: -137.212720
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -39.117
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -508.606925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.606925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.199458 (E_RNA)
where:
Base-Base interactions energy: -357.117
where: short stacking energy: -143.945
Base-Backbone interact. energy: -0.001
local terms energy: -153.081715
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -33.661
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -42.138
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: 5, replica: 4
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -431.383056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.383056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.629849 (E_RNA)
where:
Base-Base interactions energy: -311.136
where: short stacking energy: -132.286
Base-Backbone interact. energy: 0.716
local terms energy: -125.209135
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -21.444
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -32.903
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: 6, replica: 7
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -386.482013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.482013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.135413 (E_RNA)
where:
Base-Base interactions energy: -272.115
where: short stacking energy: -108.090
Base-Backbone interact. energy: 1.760
local terms energy: -126.780774
where:
bonds (distance) C4'-P energy: -21.411
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -26.097
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -29.506
Dist. restrs. and SS energy: 10.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -362.992435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.992435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.465608 (E_RNA)
where:
Base-Base interactions energy: -260.508
where: short stacking energy: -96.312
Base-Backbone interact. energy: 1.778
local terms energy: -107.736234
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -20.311
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -16.044
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: 8, replica: 8
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -341.379092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.379092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.083520 (E_RNA)
where:
Base-Base interactions energy: -237.535
where: short stacking energy: -95.725
Base-Backbone interact. energy: -0.981
local terms energy: -111.567376
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -22.505
flat angles P-C4'-P energy: -18.606
tors. eta vs tors. theta energy: -19.013
Dist. restrs. and SS energy: 8.704 (S_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: 401
Temperature: 0.900000
Total energy: -527.929140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.929140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.351025 (E_RNA)
where:
Base-Base interactions energy: -379.243
where: short stacking energy: -148.113
Base-Backbone interact. energy: -0.016
local terms energy: -150.092563
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -23.085
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -43.976
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: 2
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -510.703050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.703050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.448044 (E_RNA)
where:
Base-Base interactions energy: -368.860
where: short stacking energy: -160.495
Base-Backbone interact. energy: -0.088
local terms energy: -148.500229
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -43.318
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -481.401074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.401074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.527784 (E_RNA)
where:
Base-Base interactions energy: -344.278
where: short stacking energy: -141.288
Base-Backbone interact. energy: -0.119
local terms energy: -137.130805
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -38.236
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: 6
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -502.697884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.697884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.747395 (E_RNA)
where:
Base-Base interactions energy: -362.377
where: short stacking energy: -156.545
Base-Backbone interact. energy: -0.005
local terms energy: -142.364882
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -43.308
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -456.724231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.724231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.596070 (E_RNA)
where:
Base-Base interactions energy: -324.958
where: short stacking energy: -138.026
Base-Backbone interact. energy: -0.134
local terms energy: -133.504252
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -34.517
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: 6, replica: 5
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -375.260633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.260633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.816640 (E_RNA)
where:
Base-Base interactions energy: -262.924
where: short stacking energy: -99.210
Base-Backbone interact. energy: -0.404
local terms energy: -112.488497
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -26.022
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -17.550
tors. eta vs tors. theta energy: -19.843
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -384.620751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.543363 (E_RNA)
where:
Base-Base interactions energy: -284.619
where: short stacking energy: -108.425
Base-Backbone interact. energy: -0.739
local terms energy: -109.583112
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -26.738
flat angles P-C4'-P energy: -11.690
tors. eta vs tors. theta energy: -26.717
Dist. restrs. and SS energy: 8.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -324.788972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.788972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.368481 (E_RNA)
where:
Base-Base interactions energy: -242.239
where: short stacking energy: -94.131
Base-Backbone interact. energy: -0.301
local terms energy: -94.956161
where:
bonds (distance) C4'-P energy: -10.481
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -19.945
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -16.003
Dist. restrs. and SS energy: 10.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -525.212872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.212872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.475983 (E_RNA)
where:
Base-Base interactions energy: -378.356
where: short stacking energy: -160.982
Base-Backbone interact. energy: -0.212
local terms energy: -151.907491
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -43.798
Dist. restrs. and SS energy: 5.263 (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: 1
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -520.165474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.165474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.612937 (E_RNA)
where:
Base-Base interactions energy: -370.967
where: short stacking energy: -157.347
Base-Backbone interact. energy: -0.010
local terms energy: -150.635669
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -44.919
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: 3, replica: 6
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -495.317500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.317500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.265131 (E_RNA)
where:
Base-Base interactions energy: -352.871
where: short stacking energy: -144.450
Base-Backbone interact. energy: -0.013
local terms energy: -143.380653
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -42.576
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: 3
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -490.702305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.702305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.918946 (E_RNA)
where:
Base-Base interactions energy: -347.796
where: short stacking energy: -137.112
Base-Backbone interact. energy: -0.216
local terms energy: -142.906169
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -38.458
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -438.128897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.128897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.834424 (E_RNA)
where:
Base-Base interactions energy: -319.061
where: short stacking energy: -135.471
Base-Backbone interact. energy: 0.470
local terms energy: -123.243621
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -29.853
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -388.696283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.696283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.198192 (E_RNA)
where:
Base-Base interactions energy: -282.302
where: short stacking energy: -109.336
Base-Backbone interact. energy: -0.094
local terms energy: -106.801889
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -16.500
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -357.576146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.576146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.518126 (E_RNA)
where:
Base-Base interactions energy: -258.244
where: short stacking energy: -95.364
Base-Backbone interact. energy: 0.580
local terms energy: -110.209853
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -23.153
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -19.824
Dist. restrs. and SS energy: 7.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -313.376519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.376519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.514586 (E_RNA)
where:
Base-Base interactions energy: -220.882
where: short stacking energy: -82.633
Base-Backbone interact. energy: 1.172
local terms energy: -102.804699
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -27.014
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -16.687
Dist. restrs. and SS energy: 9.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -519.720803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.720803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.446641 (E_RNA)
where:
Base-Base interactions energy: -367.113
where: short stacking energy: -156.768
Base-Backbone interact. energy: -0.058
local terms energy: -157.275965
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -34.499
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -41.956
Dist. restrs. and SS energy: 4.726 (S_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: -518.834390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.834390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.073976 (E_RNA)
where:
Base-Base interactions energy: -366.997
where: short stacking energy: -147.286
Base-Backbone interact. energy: -0.014
local terms energy: -153.062809
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -34.297
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -41.557
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: 3, replica: 6
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -512.250597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.250597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.620681 (E_RNA)
where:
Base-Base interactions energy: -357.280
where: short stacking energy: -154.469
Base-Backbone interact. energy: -0.003
local terms energy: -157.336913
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -472.225724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.225724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.384836 (E_RNA)
where:
Base-Base interactions energy: -339.211
where: short stacking energy: -145.459
Base-Backbone interact. energy: -0.847
local terms energy: -132.326345
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -42.763
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -448.664396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.664396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.791400 (E_RNA)
where:
Base-Base interactions energy: -327.836
where: short stacking energy: -133.921
Base-Backbone interact. energy: -0.475
local terms energy: -122.480311
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -21.087
flat angles P-C4'-P energy: -15.641
tors. eta vs tors. theta energy: -38.129
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -400.611317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.611317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.315241 (E_RNA)
where:
Base-Base interactions energy: -289.046
where: short stacking energy: -112.222
Base-Backbone interact. energy: -0.162
local terms energy: -112.107604
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -18.959
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -20.662
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -356.416939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.416939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.329576 (E_RNA)
where:
Base-Base interactions energy: -263.804
where: short stacking energy: -90.894
Base-Backbone interact. energy: -0.881
local terms energy: -104.644622
where:
bonds (distance) C4'-P energy: -22.187
bonds (distance) P-C4' energy: -23.221
flat angles C4'-P-C4' energy: -20.848
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -26.919
Dist. restrs. and SS energy: 12.913 (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: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -314.264072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.264072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.134111 (E_RNA)
where:
Base-Base interactions energy: -222.883
where: short stacking energy: -88.452
Base-Backbone interact. energy: 1.083
local terms energy: -100.334528
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -13.137
flat angles C4'-P-C4' energy: -24.359
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -20.323
Dist. restrs. and SS energy: 7.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -542.741757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.741757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.224265 (E_RNA)
where:
Base-Base interactions energy: -383.049
where: short stacking energy: -156.807
Base-Backbone interact. energy: -0.010
local terms energy: -161.165970
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -31.599
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -26.794
tors. eta vs tors. theta energy: -42.296
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: 2
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -502.742044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.770708 (E_RNA)
where:
Base-Base interactions energy: -361.195
where: short stacking energy: -152.316
Base-Backbone interact. energy: -0.332
local terms energy: -147.243641
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -14.810
tors. eta vs tors. theta energy: -41.845
Dist. restrs. and SS energy: 6.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -505.489390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.489390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.713109 (E_RNA)
where:
Base-Base interactions energy: -358.557
where: short stacking energy: -151.148
Base-Backbone interact. energy: -0.084
local terms energy: -149.072166
where:
bonds (distance) C4'-P energy: -22.592
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -45.501
Dist. restrs. and SS energy: 2.224 (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: 404
Temperature: 1.092857
Total energy: -476.441623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.441623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.589250 (E_RNA)
where:
Base-Base interactions energy: -340.817
where: short stacking energy: -138.010
Base-Backbone interact. energy: -0.348
local terms energy: -135.424694
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -37.710
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -436.968114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.968114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.679145 (E_RNA)
where:
Base-Base interactions energy: -314.778
where: short stacking energy: -129.688
Base-Backbone interact. energy: -1.100
local terms energy: -123.800935
where:
bonds (distance) C4'-P energy: -19.932
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -32.931
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: 5
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -417.024861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.024861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.147281 (E_RNA)
where:
Base-Base interactions energy: -300.147
where: short stacking energy: -121.151
Base-Backbone interact. energy: -0.827
local terms energy: -116.172828
where:
bonds (distance) C4'-P energy: -22.741
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -24.490
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -25.837
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -380.029334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.029334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.727560 (E_RNA)
where:
Base-Base interactions energy: -287.563
where: short stacking energy: -106.030
Base-Backbone interact. energy: 2.619
local terms energy: -110.782872
where:
bonds (distance) C4'-P energy: -18.762
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -23.058
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -28.965
Dist. restrs. and SS energy: 15.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -306.804357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.804357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.251991 (E_RNA)
where:
Base-Base interactions energy: -219.858
where: short stacking energy: -79.271
Base-Backbone interact. energy: 3.001
local terms energy: -99.395243
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -21.209
flat angles C4'-P-C4' energy: -23.380
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -15.287
Dist. restrs. and SS energy: 9.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -531.570424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.570424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.359787 (E_RNA)
where:
Base-Base interactions energy: -380.336
where: short stacking energy: -151.912
Base-Backbone interact. energy: -0.246
local terms energy: -152.777806
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -44.900
Dist. restrs. and SS energy: 1.789 (S_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: 405
Temperature: 0.964286
Total energy: -509.763674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.763674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.671630 (E_RNA)
where:
Base-Base interactions energy: -378.143
where: short stacking energy: -157.189
Base-Backbone interact. energy: -0.190
local terms energy: -137.338808
where:
bonds (distance) C4'-P energy: -18.489
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -16.948
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -496.883317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.883317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.981422 (E_RNA)
where:
Base-Base interactions energy: -358.374
where: short stacking energy: -149.269
Base-Backbone interact. energy: -0.960
local terms energy: -139.648056
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -41.977
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -461.829547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.829547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.512514 (E_RNA)
where:
Base-Base interactions energy: -329.612
where: short stacking energy: -133.256
Base-Backbone interact. energy: -0.152
local terms energy: -132.748628
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -21.546
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -39.070
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -425.550399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.550399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.571530 (E_RNA)
where:
Base-Base interactions energy: -305.560
where: short stacking energy: -125.747
Base-Backbone interact. energy: -0.307
local terms energy: -121.704217
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -24.804
flat angles P-C4'-P energy: -10.410
tors. eta vs tors. theta energy: -36.922
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -412.625946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.625946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.739980 (E_RNA)
where:
Base-Base interactions energy: -307.547
where: short stacking energy: -124.042
Base-Backbone interact. energy: -0.241
local terms energy: -104.951870
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -20.756
flat angles P-C4'-P energy: -18.130
tors. eta vs tors. theta energy: -29.294
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: 7, replica: 7
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -373.733957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.733957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.784763 (E_RNA)
where:
Base-Base interactions energy: -274.531
where: short stacking energy: -96.573
Base-Backbone interact. energy: 0.224
local terms energy: -110.481315
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -18.950
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -25.849
Dist. restrs. and SS energy: 11.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -291.596336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.596336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.499503 (E_RNA)
where:
Base-Base interactions energy: -196.020
where: short stacking energy: -70.461
Base-Backbone interact. energy: 0.752
local terms energy: -100.665953
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -20.448
flat angles P-C4'-P energy: -12.024
tors. eta vs tors. theta energy: -12.742
Dist. restrs. and SS energy: 2.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -517.332661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.332661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.783060 (E_RNA)
where:
Base-Base interactions energy: -376.043
where: short stacking energy: -153.228
Base-Backbone interact. energy: -0.165
local terms energy: -146.574994
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -45.429
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: 2, replica: 1
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -516.592514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.150754 (E_RNA)
where:
Base-Base interactions energy: -371.924
where: short stacking energy: -154.649
Base-Backbone interact. energy: -0.128
local terms energy: -146.098479
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -22.651
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -46.305
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: 3, replica: 3
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -483.835761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.835761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.016373 (E_RNA)
where:
Base-Base interactions energy: -340.777
where: short stacking energy: -139.141
Base-Backbone interact. energy: -0.300
local terms energy: -142.938929
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -38.608
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -493.785344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.785344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.198983 (E_RNA)
where:
Base-Base interactions energy: -348.546
where: short stacking energy: -147.785
Base-Backbone interact. energy: -0.001
local terms energy: -147.651496
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -44.510
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: 5, replica: 4
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -455.041845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.041845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.114049 (E_RNA)
where:
Base-Base interactions energy: -321.620
where: short stacking energy: -120.438
Base-Backbone interact. energy: -1.682
local terms energy: -132.812526
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -36.753
Dist. restrs. and SS energy: 1.072 (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: 406
Temperature: 1.221429
Total energy: -406.570483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.570483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.912975 (E_RNA)
where:
Base-Base interactions energy: -284.557
where: short stacking energy: -105.588
Base-Backbone interact. energy: -0.667
local terms energy: -121.688922
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -24.566
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -26.681
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: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -313.026993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.026993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.233987 (E_RNA)
where:
Base-Base interactions energy: -218.391
where: short stacking energy: -96.092
Base-Backbone interact. energy: 0.439
local terms energy: -100.281903
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -20.656
flat angles C4'-P-C4' energy: -16.849
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -23.211
Dist. restrs. and SS energy: 5.207 (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: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -349.938409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.938409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.526557 (E_RNA)
where:
Base-Base interactions energy: -267.471
where: short stacking energy: -99.441
Base-Backbone interact. energy: 0.807
local terms energy: -97.862015
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -26.620
flat angles P-C4'-P energy: -2.770
tors. eta vs tors. theta energy: -24.743
Dist. restrs. and SS energy: 14.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -522.514168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.514168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.879802 (E_RNA)
where:
Base-Base interactions energy: -374.403
where: short stacking energy: -156.173
Base-Backbone interact. energy: -0.617
local terms energy: -153.859722
where:
bonds (distance) C4'-P energy: -30.330
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -42.058
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -522.395366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.395366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.579970 (E_RNA)
where:
Base-Base interactions energy: -374.181
where: short stacking energy: -143.811
Base-Backbone interact. energy: -0.057
local terms energy: -150.341897
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -24.578
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -39.530
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: 407
Temperature: 1.028571
Total energy: -489.696574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.696574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.922238 (E_RNA)
where:
Base-Base interactions energy: -360.736
where: short stacking energy: -148.673
Base-Backbone interact. energy: -0.348
local terms energy: -128.838554
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -24.668
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -40.890
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -490.274149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.274149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.706024 (E_RNA)
where:
Base-Base interactions energy: -354.127
where: short stacking energy: -153.999
Base-Backbone interact. energy: -0.157
local terms energy: -137.422061
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -42.149
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: 5, replica: 4
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -445.812007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.812007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.743242 (E_RNA)
where:
Base-Base interactions energy: -328.015
where: short stacking energy: -125.995
Base-Backbone interact. energy: -0.989
local terms energy: -119.738452
where:
bonds (distance) C4'-P energy: -20.984
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -34.222
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: 6, replica: 5
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -414.897601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.291210 (E_RNA)
where:
Base-Base interactions energy: -292.599
where: short stacking energy: -109.814
Base-Backbone interact. energy: -0.907
local terms energy: -121.785086
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -26.347
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -310.107127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.107127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.108285 (E_RNA)
where:
Base-Base interactions energy: -221.213
where: short stacking energy: -86.801
Base-Backbone interact. energy: -0.565
local terms energy: -95.331189
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -11.710
tors. eta vs tors. theta energy: -21.133
Dist. restrs. and SS energy: 7.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -362.612977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.612977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.939174 (E_RNA)
where:
Base-Base interactions energy: -282.674
where: short stacking energy: -106.581
Base-Backbone interact. energy: 1.740
local terms energy: -96.616008
where:
bonds (distance) C4'-P energy: -22.775
bonds (distance) P-C4' energy: -24.030
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -22.888
Dist. restrs. and SS energy: 13.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -527.161416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.161416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.828357 (E_RNA)
where:
Base-Base interactions energy: -373.243
where: short stacking energy: -149.047
Base-Backbone interact. energy: -0.071
local terms energy: -155.514106
where:
bonds (distance) C4'-P energy: -29.557
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -45.700
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -517.290804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.290804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.551935 (E_RNA)
where:
Base-Base interactions energy: -374.747
where: short stacking energy: -153.583
Base-Backbone interact. energy: -0.300
local terms energy: -147.505304
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -26.326
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -42.328
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: 3, replica: 6
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -506.844073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.844073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.748210 (E_RNA)
where:
Base-Base interactions energy: -368.818
where: short stacking energy: -153.097
Base-Backbone interact. energy: -0.027
local terms energy: -138.903282
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -26.259
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -42.424
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -483.013473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.013473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.213122 (E_RNA)
where:
Base-Base interactions energy: -351.627
where: short stacking energy: -152.155
Base-Backbone interact. energy: -0.389
local terms energy: -131.196987
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -23.960
flat angles P-C4'-P energy: -14.797
tors. eta vs tors. theta energy: -39.974
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: 5, replica: 4
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -445.612286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.612286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.222601 (E_RNA)
where:
Base-Base interactions energy: -320.238
where: short stacking energy: -131.488
Base-Backbone interact. energy: -0.511
local terms energy: -127.372063
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -24.399
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -32.283
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -411.421027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.421027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.617873 (E_RNA)
where:
Base-Base interactions energy: -297.320
where: short stacking energy: -114.055
Base-Backbone interact. energy: -0.605
local terms energy: -113.692221
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -18.698
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -24.758
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: 7, replica: 7
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -389.193703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.193703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.666749 (E_RNA)
where:
Base-Base interactions energy: -286.799
where: short stacking energy: -96.276
Base-Backbone interact. energy: 0.168
local terms energy: -112.401159
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -24.341
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -24.892
Dist. restrs. and SS energy: 9.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -315.442235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.442235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.558596 (E_RNA)
where:
Base-Base interactions energy: -211.878
where: short stacking energy: -89.516
Base-Backbone interact. energy: -0.548
local terms energy: -111.132555
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -22.090
flat angles C4'-P-C4' energy: -22.772
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -21.942
Dist. restrs. and SS energy: 8.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -525.622262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.622262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.229550 (E_RNA)
where:
Base-Base interactions energy: -379.935
where: short stacking energy: -153.476
Base-Backbone interact. energy: -0.208
local terms energy: -147.086489
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -46.282
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -508.364519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.797207 (E_RNA)
where:
Base-Base interactions energy: -369.766
where: short stacking energy: -152.178
Base-Backbone interact. energy: -0.195
local terms energy: -143.836619
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -31.195
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -43.112
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -511.515320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.515320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.762996 (E_RNA)
where:
Base-Base interactions energy: -368.776
where: short stacking energy: -145.324
Base-Backbone interact. energy: -0.192
local terms energy: -143.795337
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -471.539860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.539860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.714154 (E_RNA)
where:
Base-Base interactions energy: -339.338
where: short stacking energy: -132.954
Base-Backbone interact. energy: 0.158
local terms energy: -132.534691
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -40.280
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -437.298573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.298573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.317896 (E_RNA)
where:
Base-Base interactions energy: -327.931
where: short stacking energy: -133.095
Base-Backbone interact. energy: 2.074
local terms energy: -112.499697
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -23.875
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -27.903
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -393.821655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.821655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.403065 (E_RNA)
where:
Base-Base interactions energy: -304.877
where: short stacking energy: -117.500
Base-Backbone interact. energy: -1.576
local terms energy: -97.950553
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -17.175
flat angles P-C4'-P energy: -16.243
tors. eta vs tors. theta energy: -27.671
Dist. restrs. and SS energy: 10.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -407.850134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.850134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.389244 (E_RNA)
where:
Base-Base interactions energy: -290.210
where: short stacking energy: -112.386
Base-Backbone interact. energy: -0.142
local terms energy: -118.037523
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -21.456
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -28.091
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -323.060384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.060384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.491271 (E_RNA)
where:
Base-Base interactions energy: -222.415
where: short stacking energy: -86.486
Base-Backbone interact. energy: -0.560
local terms energy: -106.837748
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -22.514
flat angles P-C4'-P energy: -12.860
tors. eta vs tors. theta energy: -18.832
Dist. restrs. and SS energy: 6.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -532.894543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.894543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.270335 (E_RNA)
where:
Base-Base interactions energy: -385.299
where: short stacking energy: -153.278
Base-Backbone interact. energy: -0.337
local terms energy: -149.634247
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -45.208
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -506.743843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.743843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.790555 (E_RNA)
where:
Base-Base interactions energy: -368.015
where: short stacking energy: -147.975
Base-Backbone interact. energy: -0.098
local terms energy: -144.676807
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -36.217
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: 3, replica: 6
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -507.928884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.928884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.256804 (E_RNA)
where:
Base-Base interactions energy: -362.626
where: short stacking energy: -157.178
Base-Backbone interact. energy: -0.906
local terms energy: -145.724791
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -22.321
tors. eta vs tors. theta energy: -42.778
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -464.683071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.395926 (E_RNA)
where:
Base-Base interactions energy: -334.126
where: short stacking energy: -136.427
Base-Backbone interact. energy: -0.175
local terms energy: -131.095749
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -39.604
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -438.156242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.523224 (E_RNA)
where:
Base-Base interactions energy: -316.005
where: short stacking energy: -130.523
Base-Backbone interact. energy: -0.850
local terms energy: -123.538695
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -24.272
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -30.845
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -392.518567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.671448 (E_RNA)
where:
Base-Base interactions energy: -286.745
where: short stacking energy: -102.012
Base-Backbone interact. energy: 0.509
local terms energy: -118.435725
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -26.503
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -22.597
Dist. restrs. and SS energy: 12.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -403.191950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.191950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.447910 (E_RNA)
where:
Base-Base interactions energy: -280.236
where: short stacking energy: -112.482
Base-Backbone interact. energy: -0.480
local terms energy: -122.731455
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: -28.672
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -316.605355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.605355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.179921 (E_RNA)
where:
Base-Base interactions energy: -232.608
where: short stacking energy: -91.094
Base-Backbone interact. energy: -0.911
local terms energy: -88.660976
where:
bonds (distance) C4'-P energy: -13.297
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -17.985
Dist. restrs. and SS energy: 5.575 (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: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -540.195732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.544846 (E_RNA)
where:
Base-Base interactions energy: -380.493
where: short stacking energy: -166.290
Base-Backbone interact. energy: -0.066
local terms energy: -161.985279
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -49.360
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -518.069681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.288357 (E_RNA)
where:
Base-Base interactions energy: -370.531
where: short stacking energy: -149.392
Base-Backbone interact. energy: -0.694
local terms energy: -148.063818
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -29.982
flat angles C4'-P-C4' energy: -30.981
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -43.126
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -493.439366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.439366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.782945 (E_RNA)
where:
Base-Base interactions energy: -357.675
where: short stacking energy: -139.621
Base-Backbone interact. energy: -0.324
local terms energy: -137.783548
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -24.046
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -41.583
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: 4, replica: 4
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -441.663263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.663263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.650867 (E_RNA)
where:
Base-Base interactions energy: -304.660
where: short stacking energy: -122.154
Base-Backbone interact. energy: -0.689
local terms energy: -138.301758
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -33.347
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: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -468.145083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.145083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.428963 (E_RNA)
where:
Base-Base interactions energy: -342.908
where: short stacking energy: -133.085
Base-Backbone interact. energy: -0.633
local terms energy: -124.888207
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -22.731
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -40.717
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: 5
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -395.241152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.241152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.768042 (E_RNA)
where:
Base-Base interactions energy: -277.445
where: short stacking energy: -110.167
Base-Backbone interact. energy: -0.141
local terms energy: -118.181182
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -27.959
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -28.670
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -393.969420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.969420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.637006 (E_RNA)
where:
Base-Base interactions energy: -295.698
where: short stacking energy: -109.498
Base-Backbone interact. energy: -0.067
local terms energy: -112.872233
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -27.979
flat angles C4'-P-C4' energy: -22.659
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -22.284
Dist. restrs. and SS energy: 14.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -310.550716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.169242 (E_RNA)
where:
Base-Base interactions energy: -222.181
where: short stacking energy: -79.421
Base-Backbone interact. energy: -0.718
local terms energy: -95.270243
where:
bonds (distance) C4'-P energy: -15.140
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -25.047
Dist. restrs. and SS energy: 7.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -538.067439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.067439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.447761 (E_RNA)
where:
Base-Base interactions energy: -388.728
where: short stacking energy: -163.519
Base-Backbone interact. energy: -0.744
local terms energy: -149.976309
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -44.761
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -523.280886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.280886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.857923 (E_RNA)
where:
Base-Base interactions energy: -374.384
where: short stacking energy: -153.109
Base-Backbone interact. energy: -0.017
local terms energy: -150.456806
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -45.145
Dist. restrs. and SS energy: 1.577 (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: 2
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -497.506909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.506909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.734963 (E_RNA)
where:
Base-Base interactions energy: -364.330
where: short stacking energy: -150.647
Base-Backbone interact. energy: -0.150
local terms energy: -138.254780
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -23.723
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -40.596
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: 4, replica: 4
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -451.332078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.332078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.391722 (E_RNA)
where:
Base-Base interactions energy: -318.594
where: short stacking energy: -119.086
Base-Backbone interact. energy: -1.484
local terms energy: -133.313911
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -26.671
tors. eta vs tors. theta energy: -33.268
Dist. restrs. and SS energy: 2.060 (S_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: -459.096395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.096395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.499584 (E_RNA)
where:
Base-Base interactions energy: -323.351
where: short stacking energy: -128.441
Base-Backbone interact. energy: -0.091
local terms energy: -136.057116
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -28.383
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -40.587
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: 412
Temperature: 1.221429
Total energy: -420.490830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.490830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.236624 (E_RNA)
where:
Base-Base interactions energy: -309.364
where: short stacking energy: -117.023
Base-Backbone interact. energy: -1.262
local terms energy: -110.611028
where:
bonds (distance) C4'-P energy: -18.786
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -32.710
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -398.359559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.359559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.391027 (E_RNA)
where:
Base-Base interactions energy: -300.064
where: short stacking energy: -111.926
Base-Backbone interact. energy: 0.160
local terms energy: -113.168328
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -21.765
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -26.389
Dist. restrs. and SS energy: 12.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -308.762654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.762654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.129131 (E_RNA)
where:
Base-Base interactions energy: -228.835
where: short stacking energy: -100.264
Base-Backbone interact. energy: 0.018
local terms energy: -91.707528
where:
bonds (distance) C4'-P energy: -18.770
bonds (distance) P-C4' energy: -20.533
flat angles C4'-P-C4' energy: -16.130
flat angles P-C4'-P energy: -12.755
tors. eta vs tors. theta energy: -23.520
Dist. restrs. and SS energy: 11.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -537.087943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.087943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.302803 (E_RNA)
where:
Base-Base interactions energy: -382.876
where: short stacking energy: -161.349
Base-Backbone interact. energy: -0.045
local terms energy: -155.381317
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -44.523
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: 2, replica: 1
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -516.660513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.660513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.022605 (E_RNA)
where:
Base-Base interactions energy: -374.262
where: short stacking energy: -159.357
Base-Backbone interact. energy: -0.372
local terms energy: -143.388940
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -43.822
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: 2
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -476.675696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.675696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.324614 (E_RNA)
where:
Base-Base interactions energy: -355.787
where: short stacking energy: -144.253
Base-Backbone interact. energy: -0.403
local terms energy: -126.134440
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -38.872
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -472.019052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.019052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.257115 (E_RNA)
where:
Base-Base interactions energy: -333.156
where: short stacking energy: -138.437
Base-Backbone interact. energy: -0.517
local terms energy: -138.584094
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -42.774
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -433.179787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.179787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.681457 (E_RNA)
where:
Base-Base interactions energy: -308.630
where: short stacking energy: -120.299
Base-Backbone interact. energy: -0.821
local terms energy: -126.229787
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -31.650
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -393.219187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.219187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.996674 (E_RNA)
where:
Base-Base interactions energy: -291.912
where: short stacking energy: -112.229
Base-Backbone interact. energy: -0.449
local terms energy: -112.468150
where:
bonds (distance) C4'-P energy: -26.544
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -20.424
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -28.259
Dist. restrs. and SS energy: 10.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -390.356065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.356065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.783349 (E_RNA)
where:
Base-Base interactions energy: -269.088
where: short stacking energy: -103.759
Base-Backbone interact. energy: -0.618
local terms energy: -121.077338
where:
bonds (distance) C4'-P energy: -22.032
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -28.899
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: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -298.959532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.959532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.963673 (E_RNA)
where:
Base-Base interactions energy: -217.851
where: short stacking energy: -82.606
Base-Backbone interact. energy: 3.511
local terms energy: -89.623326
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -23.080
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -13.212
Dist. restrs. and SS energy: 5.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -537.004142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.004142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.221977 (E_RNA)
where:
Base-Base interactions energy: -388.459
where: short stacking energy: -163.676
Base-Backbone interact. energy: -0.084
local terms energy: -150.678971
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -46.203
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: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -530.565951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.565951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.952714 (E_RNA)
where:
Base-Base interactions energy: -375.058
where: short stacking energy: -165.543
Base-Backbone interact. energy: 0.256
local terms energy: -157.151086
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -48.802
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -481.273744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.273744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.515507 (E_RNA)
where:
Base-Base interactions energy: -336.093
where: short stacking energy: -126.875
Base-Backbone interact. energy: -0.193
local terms energy: -145.228996
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -42.856
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -480.262405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.262405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.445341 (E_RNA)
where:
Base-Base interactions energy: -353.491
where: short stacking energy: -139.962
Base-Backbone interact. energy: -0.176
local terms energy: -132.777785
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -39.892
Dist. restrs. and SS energy: 6.183 (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: 4
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -421.267079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.267079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.224815 (E_RNA)
where:
Base-Base interactions energy: -290.086
where: short stacking energy: -111.002
Base-Backbone interact. energy: 0.573
local terms energy: -133.711457
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -33.024
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -406.446096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.446096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.247030 (E_RNA)
where:
Base-Base interactions energy: -310.068
where: short stacking energy: -114.122
Base-Backbone interact. energy: 1.851
local terms energy: -110.574672
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -20.496
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -28.533
Dist. restrs. and SS energy: 11.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -381.775007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.775007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.633945 (E_RNA)
where:
Base-Base interactions energy: -271.417
where: short stacking energy: -113.092
Base-Backbone interact. energy: -0.129
local terms energy: -112.088539
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -26.643
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: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -338.511233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.510637 (E_RNA)
where:
Base-Base interactions energy: -259.201
where: short stacking energy: -90.392
Base-Backbone interact. energy: -0.595
local terms energy: -84.206256
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -3.171
tors. eta vs tors. theta energy: -15.496
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -525.442229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.442229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.408177 (E_RNA)
where:
Base-Base interactions energy: -374.136
where: short stacking energy: -156.979
Base-Backbone interact. energy: -0.103
local terms energy: -153.168932
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -520.181242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.181242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.662712 (E_RNA)
where:
Base-Base interactions energy: -378.055
where: short stacking energy: -160.868
Base-Backbone interact. energy: -0.156
local terms energy: -143.452494
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -20.987
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -47.704
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: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -492.427600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.427600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.525124 (E_RNA)
where:
Base-Base interactions energy: -354.577
where: short stacking energy: -148.696
Base-Backbone interact. energy: -0.071
local terms energy: -137.877827
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -40.122
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -485.537236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.537236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.266392 (E_RNA)
where:
Base-Base interactions energy: -354.546
where: short stacking energy: -145.979
Base-Backbone interact. energy: -0.268
local terms energy: -132.523553
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -23.264
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -40.642
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -422.778800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.778800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.934637 (E_RNA)
where:
Base-Base interactions energy: -305.948
where: short stacking energy: -118.724
Base-Backbone interact. energy: 0.337
local terms energy: -119.780030
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -34.128
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -393.319298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.635614 (E_RNA)
where:
Base-Base interactions energy: -284.646
where: short stacking energy: -114.343
Base-Backbone interact. energy: -0.187
local terms energy: -110.802850
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -7.940
tors. eta vs tors. theta energy: -27.405
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: 7, replica: 7
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -373.948640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.948640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.845427 (E_RNA)
where:
Base-Base interactions energy: -274.201
where: short stacking energy: -96.420
Base-Backbone interact. energy: -0.348
local terms energy: -111.526100
where:
bonds (distance) C4'-P energy: -25.018
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -20.915
Dist. restrs. and SS energy: 11.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -340.500062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.500062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.678732 (E_RNA)
where:
Base-Base interactions energy: -247.242
where: short stacking energy: -85.749
Base-Backbone interact. energy: 1.441
local terms energy: -95.877849
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -20.835
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -16.033
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -536.065937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.065937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.734824 (E_RNA)
where:
Base-Base interactions energy: -381.201
where: short stacking energy: -156.948
Base-Backbone interact. energy: -0.068
local terms energy: -156.466436
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -44.937
Dist. restrs. and SS energy: 1.669 (S_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: 416
Temperature: 0.964286
Total energy: -521.522514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.522514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.585283 (E_RNA)
where:
Base-Base interactions energy: -380.618
where: short stacking energy: -155.324
Base-Backbone interact. energy: -0.126
local terms energy: -142.840936
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -44.004
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: 3, replica: 3
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -476.822377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.822377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.995213 (E_RNA)
where:
Base-Base interactions energy: -340.640
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.084
local terms energy: -136.271358
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -481.593742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.593742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.478239 (E_RNA)
where:
Base-Base interactions energy: -356.216
where: short stacking energy: -148.539
Base-Backbone interact. energy: -0.391
local terms energy: -132.823941
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -22.450
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -37.158
Dist. restrs. and SS energy: 5.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -411.057265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.057265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.034253 (E_RNA)
where:
Base-Base interactions energy: -289.342
where: short stacking energy: -116.347
Base-Backbone interact. energy: -0.229
local terms energy: -122.462734
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -24.833
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -28.028
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -406.474034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.474034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.952122 (E_RNA)
where:
Base-Base interactions energy: -293.034
where: short stacking energy: -114.501
Base-Backbone interact. energy: -0.400
local terms energy: -118.518093
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -17.666
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -34.090
Dist. restrs. and SS energy: 5.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -334.252356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.252356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.590454 (E_RNA)
where:
Base-Base interactions energy: -246.374
where: short stacking energy: -87.433
Base-Backbone interact. energy: -0.411
local terms energy: -89.805747
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -16.514
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -20.759
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -394.931481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.931481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.477820 (E_RNA)
where:
Base-Base interactions energy: -286.445
where: short stacking energy: -105.055
Base-Backbone interact. energy: -0.469
local terms energy: -118.552911
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -23.489
flat angles P-C4'-P energy: -17.344
tors. eta vs tors. theta energy: -24.795
Dist. restrs. and SS energy: 9.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -529.028216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.028216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.395740 (E_RNA)
where:
Base-Base interactions energy: -378.862
where: short stacking energy: -156.278
Base-Backbone interact. energy: -0.142
local terms energy: -151.392385
where:
bonds (distance) C4'-P energy: -27.533
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -15.348
tors. eta vs tors. theta energy: -43.932
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: 2, replica: 6
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -518.274567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.274567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.684355 (E_RNA)
where:
Base-Base interactions energy: -377.016
where: short stacking energy: -154.912
Base-Backbone interact. energy: -0.140
local terms energy: -142.528400
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -25.617
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -44.149
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -491.242581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.242581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.584363 (E_RNA)
where:
Base-Base interactions energy: -352.081
where: short stacking energy: -142.679
Base-Backbone interact. energy: -0.213
local terms energy: -139.290315
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -26.424
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -42.975
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: 4, replica: 2
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -463.973951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.973951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.413907 (E_RNA)
where:
Base-Base interactions energy: -349.748
where: short stacking energy: -140.043
Base-Backbone interact. energy: -0.134
local terms energy: -117.969157
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -30.082
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -39.062
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -413.869510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.869510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.170237 (E_RNA)
where:
Base-Base interactions energy: -287.066
where: short stacking energy: -109.002
Base-Backbone interact. energy: -0.187
local terms energy: -126.916981
where:
bonds (distance) C4'-P energy: -31.058
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -21.989
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -25.418
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: 417
Temperature: 1.221429
Total energy: -398.643140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.643140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.604617 (E_RNA)
where:
Base-Base interactions energy: -281.163
where: short stacking energy: -118.653
Base-Backbone interact. energy: -0.555
local terms energy: -124.899551
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -34.407
Dist. restrs. and SS energy: 7.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -367.661057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.661057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.449138 (E_RNA)
where:
Base-Base interactions energy: -270.434
where: short stacking energy: -102.975
Base-Backbone interact. energy: -1.894
local terms energy: -97.120751
where:
bonds (distance) C4'-P energy: -12.477
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -24.199
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -20.847
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -418.368875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.368875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.796578 (E_RNA)
where:
Base-Base interactions energy: -300.329
where: short stacking energy: -109.753
Base-Backbone interact. energy: -0.489
local terms energy: -127.274340
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -23.566
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -30.433
Dist. restrs. and SS energy: 9.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -530.681238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.681238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.288148 (E_RNA)
where:
Base-Base interactions energy: -376.422
where: short stacking energy: -164.857
Base-Backbone interact. energy: -0.631
local terms energy: -155.234832
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -525.765997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.765997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.190391 (E_RNA)
where:
Base-Base interactions energy: -377.233
where: short stacking energy: -154.348
Base-Backbone interact. energy: -0.267
local terms energy: -149.690208
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -43.090
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: 3
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -493.680623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.680623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.731175 (E_RNA)
where:
Base-Base interactions energy: -350.508
where: short stacking energy: -144.783
Base-Backbone interact. energy: -0.351
local terms energy: -142.871799
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -26.701
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -41.992
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: 2
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -488.805758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.805758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.514352 (E_RNA)
where:
Base-Base interactions energy: -365.470
where: short stacking energy: -146.785
Base-Backbone interact. energy: -0.095
local terms energy: -130.173194
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -23.813
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -16.675
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 4.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -404.310470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.310470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.007953 (E_RNA)
where:
Base-Base interactions energy: -287.115
where: short stacking energy: -115.220
Base-Backbone interact. energy: -0.744
local terms energy: -117.149056
where:
bonds (distance) C4'-P energy: -27.516
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -19.943
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -28.058
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -409.136036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.136036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.932909 (E_RNA)
where:
Base-Base interactions energy: -287.632
where: short stacking energy: -109.306
Base-Backbone interact. energy: -0.345
local terms energy: -128.956605
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -17.605
tors. eta vs tors. theta energy: -30.462
Dist. restrs. and SS energy: 7.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -362.454898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.454898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.489634 (E_RNA)
where:
Base-Base interactions energy: -255.670
where: short stacking energy: -105.095
Base-Backbone interact. energy: -0.352
local terms energy: -107.467197
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -22.425
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -17.762
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -384.456411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.456411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.863529 (E_RNA)
where:
Base-Base interactions energy: -288.402
where: short stacking energy: -108.205
Base-Backbone interact. energy: -1.997
local terms energy: -108.820718
where:
bonds (distance) C4'-P energy: -14.011
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -26.285
Dist. restrs. and SS energy: 14.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -529.332227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.332227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.590339 (E_RNA)
where:
Base-Base interactions energy: -375.575
where: short stacking energy: -157.323
Base-Backbone interact. energy: -0.054
local terms energy: -154.961655
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -46.243
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -500.633229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.633229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.774994 (E_RNA)
where:
Base-Base interactions energy: -359.353
where: short stacking energy: -148.868
Base-Backbone interact. energy: -0.106
local terms energy: -141.316019
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -17.476
tors. eta vs tors. theta energy: -41.957
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -511.810951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.706198 (E_RNA)
where:
Base-Base interactions energy: -360.725
where: short stacking energy: -161.809
Base-Backbone interact. energy: -0.815
local terms energy: -152.166773
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -45.092
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: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -500.031686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.031686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.539500 (E_RNA)
where:
Base-Base interactions energy: -368.955
where: short stacking energy: -147.091
Base-Backbone interact. energy: -0.715
local terms energy: -138.640485
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -43.526
Dist. restrs. and SS energy: 5.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -417.597380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.597380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.574232 (E_RNA)
where:
Base-Base interactions energy: -293.520
where: short stacking energy: -123.356
Base-Backbone interact. energy: -0.326
local terms energy: -127.727703
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -14.450
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -37.012
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -407.993567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.993567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.910462 (E_RNA)
where:
Base-Base interactions energy: -292.874
where: short stacking energy: -119.312
Base-Backbone interact. energy: -1.693
local terms energy: -118.680385
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -21.204
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -30.264
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -372.029018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.029018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.819867 (E_RNA)
where:
Base-Base interactions energy: -265.303
where: short stacking energy: -107.233
Base-Backbone interact. energy: -1.643
local terms energy: -106.873831
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -19.875
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -21.506
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -390.797886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.797886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.039821 (E_RNA)
where:
Base-Base interactions energy: -300.909
where: short stacking energy: -109.023
Base-Backbone interact. energy: -0.332
local terms energy: -101.045425
where:
bonds (distance) C4'-P energy: -18.348
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -20.668
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -26.619
Dist. restrs. and SS energy: 11.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -522.049103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.049103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.421114 (E_RNA)
where:
Base-Base interactions energy: -371.617
where: short stacking energy: -145.441
Base-Backbone interact. energy: -0.456
local terms energy: -151.347861
where:
bonds (distance) C4'-P energy: -29.939
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -44.105
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: 2, replica: 3
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -498.529918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.529918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.894985 (E_RNA)
where:
Base-Base interactions energy: -351.576
where: short stacking energy: -144.381
Base-Backbone interact. energy: -0.252
local terms energy: -147.066350
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -41.536
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: 6
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -516.428750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.428750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.812642 (E_RNA)
where:
Base-Base interactions energy: -364.920
where: short stacking energy: -145.345
Base-Backbone interact. energy: -0.133
local terms energy: -152.759674
where:
bonds (distance) C4'-P energy: -32.759
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -44.122
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: 420
Temperature: 1.092857
Total energy: -490.583801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.583801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.313440 (E_RNA)
where:
Base-Base interactions energy: -371.013
where: short stacking energy: -142.453
Base-Backbone interact. energy: -0.426
local terms energy: -128.281760
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -37.749
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -427.339257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.339257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.006907 (E_RNA)
where:
Base-Base interactions energy: -320.082
where: short stacking energy: -121.109
Base-Backbone interact. energy: -0.391
local terms energy: -112.868955
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -9.498
tors. eta vs tors. theta energy: -33.843
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -396.847433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.847433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.174991 (E_RNA)
where:
Base-Base interactions energy: -276.373
where: short stacking energy: -110.409
Base-Backbone interact. energy: -0.058
local terms energy: -122.321778
where:
bonds (distance) C4'-P energy: -22.422
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -31.145
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -391.637302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.637302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.436043 (E_RNA)
where:
Base-Base interactions energy: -296.504
where: short stacking energy: -108.274
Base-Backbone interact. energy: -0.689
local terms energy: -112.501037
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -23.254
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -28.001
Dist. restrs. and SS energy: 13.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.258 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -344.888746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.888746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.750677 (E_RNA)
where:
Base-Base interactions energy: -240.483
where: short stacking energy: -91.853
Base-Backbone interact. energy: -0.517
local terms energy: -107.892473
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -22.984
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -24.019
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -541.297687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.297687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.967382 (E_RNA)
where:
Base-Base interactions energy: -381.282
where: short stacking energy: -161.439
Base-Backbone interact. energy: -0.018
local terms energy: -161.667264
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -49.532
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: 2, replica: 6
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -530.949837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.949837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.073005 (E_RNA)
where:
Base-Base interactions energy: -365.560
where: short stacking energy: -149.333
Base-Backbone interact. energy: -0.286
local terms energy: -166.226624
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -29.571
flat angles C4'-P-C4' energy: -35.745
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -42.748
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: 3, replica: 3
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -492.352138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.352138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.749057 (E_RNA)
where:
Base-Base interactions energy: -351.000
where: short stacking energy: -145.916
Base-Backbone interact. energy: -0.035
local terms energy: -141.713946
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -28.764
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -40.927
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: 2
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -490.034808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.034808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.024235 (E_RNA)
where:
Base-Base interactions energy: -349.874
where: short stacking energy: -138.246
Base-Backbone interact. energy: -0.223
local terms energy: -142.507393
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -25.274
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -38.779
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -424.072649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.072649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.914734 (E_RNA)
where:
Base-Base interactions energy: -306.528
where: short stacking energy: -120.074
Base-Backbone interact. energy: -1.204
local terms energy: -118.182651
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -22.753
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -35.111
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: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -398.330662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.330662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.049850 (E_RNA)
where:
Base-Base interactions energy: -300.938
where: short stacking energy: -112.488
Base-Backbone interact. energy: -0.666
local terms energy: -107.809890
where:
bonds (distance) C4'-P energy: -20.297
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -18.142
tors. eta vs tors. theta energy: -20.728
Dist. restrs. and SS energy: 10.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -390.813502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.813502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.453708 (E_RNA)
where:
Base-Base interactions energy: -283.598
where: short stacking energy: -108.391
Base-Backbone interact. energy: 1.130
local terms energy: -108.985447
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -26.197
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -10.033
tors. eta vs tors. theta energy: -26.733
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -332.345650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.345650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.112212 (E_RNA)
where:
Base-Base interactions energy: -247.620
where: short stacking energy: -98.844
Base-Backbone interact. energy: 0.299
local terms energy: -91.791797
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -19.523
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -18.761
Dist. restrs. and SS energy: 6.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -539.262023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.262023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.281589 (E_RNA)
where:
Base-Base interactions energy: -384.800
where: short stacking energy: -161.087
Base-Backbone interact. energy: -0.451
local terms energy: -156.030390
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -49.016
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: 2, replica: 6
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -520.281779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.281779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.875173 (E_RNA)
where:
Base-Base interactions energy: -365.197
where: short stacking energy: -151.756
Base-Backbone interact. energy: -0.512
local terms energy: -156.166672
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -36.292
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -42.586
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: 3, replica: 2
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -493.533621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.533621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.084581 (E_RNA)
where:
Base-Base interactions energy: -364.533
where: short stacking energy: -148.095
Base-Backbone interact. energy: -0.493
local terms energy: -134.583057
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -34.707
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -34.253
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -475.480168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.480168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.617206 (E_RNA)
where:
Base-Base interactions energy: -335.758
where: short stacking energy: -139.281
Base-Backbone interact. energy: -0.255
local terms energy: -139.604132
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -21.797
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -37.308
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: 7
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -404.526688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.526688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.325023 (E_RNA)
where:
Base-Base interactions energy: -302.172
where: short stacking energy: -112.502
Base-Backbone interact. energy: 0.333
local terms energy: -111.485387
where:
bonds (distance) C4'-P energy: -18.162
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -24.358
Dist. restrs. and SS energy: 8.798 (S_DIST_RNA)
chem. 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: -412.750429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.750429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.767677 (E_RNA)
where:
Base-Base interactions energy: -318.896
where: short stacking energy: -121.835
Base-Backbone interact. energy: 2.292
local terms energy: -97.728863
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -18.257
flat angles C4'-P-C4' energy: -17.376
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -31.730
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -357.176693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.176693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.975259 (E_RNA)
where:
Base-Base interactions energy: -255.374
where: short stacking energy: -89.519
Base-Backbone interact. energy: 1.408
local terms energy: -104.464176
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -23.430
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -18.774
Dist. restrs. and SS energy: 0.799 (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: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -375.826479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.826479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.724044 (E_RNA)
where:
Base-Base interactions energy: -262.765
where: short stacking energy: -103.515
Base-Backbone interact. energy: -1.033
local terms energy: -112.926018
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -29.531
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -530.848144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.848144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.397797 (E_RNA)
where:
Base-Base interactions energy: -383.049
where: short stacking energy: -161.997
Base-Backbone interact. energy: -0.010
local terms energy: -149.339188
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -47.157
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: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -513.403787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.403787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.787680 (E_RNA)
where:
Base-Base interactions energy: -371.967
where: short stacking energy: -157.553
Base-Backbone interact. energy: -0.296
local terms energy: -142.524482
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -42.327
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: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -491.571351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.571351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.477760 (E_RNA)
where:
Base-Base interactions energy: -356.797
where: short stacking energy: -146.745
Base-Backbone interact. energy: 0.616
local terms energy: -141.972276
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -40.048
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -479.169516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.169516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.343778 (E_RNA)
where:
Base-Base interactions energy: -347.849
where: short stacking energy: -137.655
Base-Backbone interact. energy: -0.492
local terms energy: -131.003368
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -40.994
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -407.631184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.631184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.239121 (E_RNA)
where:
Base-Base interactions energy: -301.709
where: short stacking energy: -113.714
Base-Backbone interact. energy: 1.007
local terms energy: -117.537460
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -28.835
Dist. restrs. and SS energy: 10.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -411.480343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.480343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.295212 (E_RNA)
where:
Base-Base interactions energy: -308.033
where: short stacking energy: -122.390
Base-Backbone interact. energy: -0.726
local terms energy: -105.561020
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -11.690
tors. eta vs tors. theta energy: -27.009
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -345.410937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.410937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.929909 (E_RNA)
where:
Base-Base interactions energy: -240.951
where: short stacking energy: -82.664
Base-Backbone interact. energy: -0.421
local terms energy: -106.688091
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -14.572
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -22.352
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -422.012639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.012639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.422411 (E_RNA)
where:
Base-Base interactions energy: -286.009
where: short stacking energy: -114.629
Base-Backbone interact. energy: 0.051
local terms energy: -136.464838
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -34.034
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: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -538.903282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.373835 (E_RNA)
where:
Base-Base interactions energy: -384.078
where: short stacking energy: -159.937
Base-Backbone interact. energy: -0.028
local terms energy: -156.267889
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -46.175
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: 6
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -516.288112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.288112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.778062 (E_RNA)
where:
Base-Base interactions energy: -376.436
where: short stacking energy: -151.492
Base-Backbone interact. energy: -1.142
local terms energy: -140.199704
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -19.966
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -39.979
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: 3, replica: 3
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -479.149614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.149614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.837178 (E_RNA)
where:
Base-Base interactions energy: -339.470
where: short stacking energy: -143.455
Base-Backbone interact. energy: -0.502
local terms energy: -139.865792
where:
bonds (distance) C4'-P energy: -30.929
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -37.818
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -486.270791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.270791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.023268 (E_RNA)
where:
Base-Base interactions energy: -360.392
where: short stacking energy: -148.460
Base-Backbone interact. energy: -0.061
local terms energy: -131.063735
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -41.726
Dist. restrs. and SS energy: 4.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -449.565737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.565737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.074793 (E_RNA)
where:
Base-Base interactions energy: -335.142
where: short stacking energy: -129.256
Base-Backbone interact. energy: -0.482
local terms energy: -114.450533
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -26.500
flat angles P-C4'-P energy: -6.846
tors. eta vs tors. theta energy: -35.788
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: 6, replica: 7
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -403.111953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.111953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.492624 (E_RNA)
where:
Base-Base interactions energy: -302.763
where: short stacking energy: -110.398
Base-Backbone interact. energy: -1.003
local terms energy: -108.111223
where:
bonds (distance) C4'-P energy: -11.993
bonds (distance) P-C4' energy: -24.221
flat angles C4'-P-C4' energy: -26.610
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -26.470
Dist. restrs. and SS energy: 8.381 (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: 5
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -413.105174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.105174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.329243 (E_RNA)
where:
Base-Base interactions energy: -296.729
where: short stacking energy: -116.887
Base-Backbone interact. energy: -0.383
local terms energy: -116.216953
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -20.851
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -30.087
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: 8, replica: 8
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -336.310185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.310185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.175958 (E_RNA)
where:
Base-Base interactions energy: -249.919
where: short stacking energy: -92.516
Base-Backbone interact. energy: -0.646
local terms energy: -90.815557
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -22.443
flat angles C4'-P-C4' energy: -20.170
flat angles P-C4'-P energy: -8.654
tors. eta vs tors. theta energy: -16.397
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -536.389295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.389295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.672473 (E_RNA)
where:
Base-Base interactions energy: -377.329
where: short stacking energy: -159.291
Base-Backbone interact. energy: -0.264
local terms energy: -160.080113
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -46.948
Dist. restrs. and SS energy: 1.283 (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: 6
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -505.584512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.584512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.831711 (E_RNA)
where:
Base-Base interactions energy: -365.853
where: short stacking energy: -147.861
Base-Backbone interact. energy: -0.151
local terms energy: -140.827291
where:
bonds (distance) C4'-P energy: -25.570
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -42.538
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: 425
Temperature: 1.028571
Total energy: -482.448371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.448371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.779342 (E_RNA)
where:
Base-Base interactions energy: -335.772
where: short stacking energy: -147.317
Base-Backbone interact. energy: -0.151
local terms energy: -146.857235
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -41.556
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -481.963601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.963601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.268203 (E_RNA)
where:
Base-Base interactions energy: -356.143
where: short stacking energy: -141.055
Base-Backbone interact. energy: 0.264
local terms energy: -131.388604
where:
bonds (distance) C4'-P energy: -20.823
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -40.728
Dist. restrs. and SS energy: 5.305 (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: 4
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -436.620483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.620483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.525980 (E_RNA)
where:
Base-Base interactions energy: -309.117
where: short stacking energy: -121.254
Base-Backbone interact. energy: -1.116
local terms energy: -127.293480
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -29.885
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -414.422252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.422252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.465621 (E_RNA)
where:
Base-Base interactions energy: -306.093
where: short stacking energy: -112.007
Base-Backbone interact. energy: -1.718
local terms energy: -115.772033
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -25.004
flat angles C4'-P-C4' energy: -24.531
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -26.176
Dist. restrs. and SS energy: 9.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -367.706935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.706935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.524714 (E_RNA)
where:
Base-Base interactions energy: -258.063
where: short stacking energy: -106.016
Base-Backbone interact. energy: -0.119
local terms energy: -115.342147
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -25.699
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -29.449
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: 8, replica: 8
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -343.753784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.753784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.354129 (E_RNA)
where:
Base-Base interactions energy: -248.312
where: short stacking energy: -91.438
Base-Backbone interact. energy: -0.680
local terms energy: -99.790348
where:
bonds (distance) C4'-P energy: -20.729
bonds (distance) P-C4' energy: -21.911
flat angles C4'-P-C4' energy: -23.099
flat angles P-C4'-P energy: -14.951
tors. eta vs tors. theta energy: -19.100
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -517.611144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.611144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.065392 (E_RNA)
where:
Base-Base interactions energy: -365.435
where: short stacking energy: -147.917
Base-Backbone interact. energy: -0.406
local terms energy: -153.224452
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 1.454 (S_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: -527.006502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.006502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.155692 (E_RNA)
where:
Base-Base interactions energy: -375.932
where: short stacking energy: -155.964
Base-Backbone interact. energy: -0.197
local terms energy: -152.026593
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -501.630109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.630109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.599011 (E_RNA)
where:
Base-Base interactions energy: -371.772
where: short stacking energy: -149.182
Base-Backbone interact. energy: 2.679
local terms energy: -137.505491
where:
bonds (distance) C4'-P energy: -27.939
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -24.252
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -39.677
Dist. restrs. and SS energy: 4.969 (S_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: 426
Temperature: 1.092857
Total energy: -468.369702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.369702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.604103 (E_RNA)
where:
Base-Base interactions energy: -325.683
where: short stacking energy: -134.202
Base-Backbone interact. energy: -0.762
local terms energy: -142.158571
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -42.065
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -440.157785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.157785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.246415 (E_RNA)
where:
Base-Base interactions energy: -323.779
where: short stacking energy: -130.739
Base-Backbone interact. energy: 0.174
local terms energy: -117.641982
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -21.546
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -34.993
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: 6, replica: 7
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -409.061183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.061183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.990478 (E_RNA)
where:
Base-Base interactions energy: -300.743
where: short stacking energy: -117.551
Base-Backbone interact. energy: -1.241
local terms energy: -119.597429
where:
bonds (distance) C4'-P energy: -21.738
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -23.724
Dist. restrs. and SS energy: 11.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -365.180798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.180798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.341112 (E_RNA)
where:
Base-Base interactions energy: -256.502
where: short stacking energy: -94.258
Base-Backbone interact. energy: -0.024
local terms energy: -113.814660
where:
bonds (distance) C4'-P energy: -9.367
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -23.385
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -34.094
Dist. restrs. and SS energy: 5.160 (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: 8
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -355.948768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.948768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.561134 (E_RNA)
where:
Base-Base interactions energy: -262.173
where: short stacking energy: -106.148
Base-Backbone interact. energy: 2.838
local terms energy: -99.226136
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -20.318
flat angles P-C4'-P energy: -16.140
tors. eta vs tors. theta energy: -20.283
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. 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: -519.705369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.705369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.087080 (E_RNA)
where:
Base-Base interactions energy: -369.835
where: short stacking energy: -157.326
Base-Backbone interact. energy: -0.530
local terms energy: -150.721857
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -42.501
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -525.066509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.066509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.370841 (E_RNA)
where:
Base-Base interactions energy: -370.494
where: short stacking energy: -157.619
Base-Backbone interact. energy: -0.174
local terms energy: -155.703528
where:
bonds (distance) C4'-P energy: -31.219
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -24.388
tors. eta vs tors. theta energy: -49.202
Dist. restrs. and SS energy: 1.304 (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: 427
Temperature: 1.028571
Total energy: -486.638082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.638082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.942315 (E_RNA)
where:
Base-Base interactions energy: -351.921
where: short stacking energy: -147.233
Base-Backbone interact. energy: 0.271
local terms energy: -140.291734
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -18.599
tors. eta vs tors. theta energy: -41.095
Dist. restrs. and SS energy: 5.304 (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: 3
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -470.468088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.468088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.662146 (E_RNA)
where:
Base-Base interactions energy: -327.708
where: short stacking energy: -143.607
Base-Backbone interact. energy: -0.616
local terms energy: -142.337454
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -39.041
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -441.039287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.039287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.535396 (E_RNA)
where:
Base-Base interactions energy: -325.429
where: short stacking energy: -122.162
Base-Backbone interact. energy: -0.149
local terms energy: -116.957311
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -20.583
flat angles C4'-P-C4' energy: -24.426
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -30.948
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: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -419.688604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.688604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.802278 (E_RNA)
where:
Base-Base interactions energy: -301.965
where: short stacking energy: -112.515
Base-Backbone interact. energy: 0.680
local terms energy: -128.258982
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -24.620
Dist. restrs. and SS energy: 9.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -370.248463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.248463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.496989 (E_RNA)
where:
Base-Base interactions energy: -274.076
where: short stacking energy: -101.389
Base-Backbone interact. energy: -0.150
local terms energy: -99.270897
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -13.712
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -17.382
tors. eta vs tors. theta energy: -22.410
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: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -349.638409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.638409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.328646 (E_RNA)
where:
Base-Base interactions energy: -240.171
where: short stacking energy: -100.675
Base-Backbone interact. energy: -0.769
local terms energy: -110.494618
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -20.840
flat angles C4'-P-C4' energy: -27.169
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -25.082
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -532.173811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.173811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.724884 (E_RNA)
where:
Base-Base interactions energy: -369.819
where: short stacking energy: -153.916
Base-Backbone interact. energy: -0.225
local terms energy: -163.681074
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -518.022700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.022700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.651455 (E_RNA)
where:
Base-Base interactions energy: -368.201
where: short stacking energy: -158.662
Base-Backbone interact. energy: -0.028
local terms energy: -151.422060
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -42.390
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: 3
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -481.499688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.499688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.693170 (E_RNA)
where:
Base-Base interactions energy: -333.545
where: short stacking energy: -148.788
Base-Backbone interact. energy: -0.850
local terms energy: -147.298544
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -38.991
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -484.901634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.901634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.613344 (E_RNA)
where:
Base-Base interactions energy: -359.714
where: short stacking energy: -147.632
Base-Backbone interact. energy: -0.197
local terms energy: -129.703145
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 4.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -427.224663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.224663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.270448 (E_RNA)
where:
Base-Base interactions energy: -313.892
where: short stacking energy: -113.194
Base-Backbone interact. energy: 3.168
local terms energy: -125.546607
where:
bonds (distance) C4'-P energy: -25.118
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -26.912
Dist. restrs. and SS energy: 9.046 (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: 4
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -421.481564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.481564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.461963 (E_RNA)
where:
Base-Base interactions energy: -305.578
where: short stacking energy: -120.607
Base-Backbone interact. energy: -1.279
local terms energy: -115.605282
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -26.074
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -28.906
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -400.070169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.070169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.339637 (E_RNA)
where:
Base-Base interactions energy: -280.428
where: short stacking energy: -99.189
Base-Backbone interact. energy: -0.128
local terms energy: -120.782982
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -30.946
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -336.210572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.210572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.205817 (E_RNA)
where:
Base-Base interactions energy: -246.274
where: short stacking energy: -101.043
Base-Backbone interact. energy: -0.303
local terms energy: -104.242220
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -21.588
flat angles C4'-P-C4' energy: -24.214
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -20.727
Dist. restrs. and SS energy: 13.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -530.952946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.952946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.727839 (E_RNA)
where:
Base-Base interactions energy: -378.500
where: short stacking energy: -159.165
Base-Backbone interact. energy: -0.789
local terms energy: -153.439761
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -46.657
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -505.330715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.330715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.956450 (E_RNA)
where:
Base-Base interactions energy: -361.430
where: short stacking energy: -149.668
Base-Backbone interact. energy: -0.632
local terms energy: -144.895183
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -25.054
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -41.627
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -484.657891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.657891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.942048 (E_RNA)
where:
Base-Base interactions energy: -339.886
where: short stacking energy: -148.916
Base-Backbone interact. energy: -0.165
local terms energy: -144.891031
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -41.932
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -480.127955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.127955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.766193 (E_RNA)
where:
Base-Base interactions energy: -355.864
where: short stacking energy: -145.478
Base-Backbone interact. energy: 0.572
local terms energy: -130.474942
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -37.229
Dist. restrs. and SS energy: 5.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -414.500288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.500288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.447544 (E_RNA)
where:
Base-Base interactions energy: -299.681
where: short stacking energy: -112.454
Base-Backbone interact. energy: 1.595
local terms energy: -124.323605
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -25.418
flat angles C4'-P-C4' energy: -29.098
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -28.111
Dist. restrs. and SS energy: 6.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -430.538072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.538072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.900175 (E_RNA)
where:
Base-Base interactions energy: -311.300
where: short stacking energy: -122.829
Base-Backbone interact. energy: -1.044
local terms energy: -118.556366
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -19.758
flat angles C4'-P-C4' energy: -23.347
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -33.256
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -393.019566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.019566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.906550 (E_RNA)
where:
Base-Base interactions energy: -270.416
where: short stacking energy: -109.027
Base-Backbone interact. energy: -0.764
local terms energy: -122.726722
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -28.677
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -338.996590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.996590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.575640 (E_RNA)
where:
Base-Base interactions energy: -247.339
where: short stacking energy: -95.918
Base-Backbone interact. energy: -0.587
local terms energy: -92.650247
where:
bonds (distance) C4'-P energy: -31.874
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -9.817
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -15.168
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -519.178621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.178621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.674634 (E_RNA)
where:
Base-Base interactions energy: -371.617
where: short stacking energy: -154.643
Base-Backbone interact. energy: -0.124
local terms energy: -148.934388
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -20.990
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -47.612
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: 2, replica: 6
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -520.734452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.734452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.315766 (E_RNA)
where:
Base-Base interactions energy: -366.497
where: short stacking energy: -155.114
Base-Backbone interact. energy: -0.027
local terms energy: -155.791474
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -26.346
tors. eta vs tors. theta energy: -42.764
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: 3, replica: 2
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -500.362412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.362412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.558677 (E_RNA)
where:
Base-Base interactions energy: -366.009
where: short stacking energy: -156.609
Base-Backbone interact. energy: -0.844
local terms energy: -134.705472
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -13.241
tors. eta vs tors. theta energy: -41.327
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -476.477117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.477117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.032576 (E_RNA)
where:
Base-Base interactions energy: -341.740
where: short stacking energy: -144.982
Base-Backbone interact. energy: -0.218
local terms energy: -135.074447
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -24.952
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -40.703
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: 7
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -412.014767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.014767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.254457 (E_RNA)
where:
Base-Base interactions energy: -306.348
where: short stacking energy: -117.404
Base-Backbone interact. energy: -0.491
local terms energy: -117.415878
where:
bonds (distance) C4'-P energy: -14.432
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -30.906
Dist. restrs. and SS energy: 12.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -430.061194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.061194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.492010 (E_RNA)
where:
Base-Base interactions energy: -290.441
where: short stacking energy: -121.153
Base-Backbone interact. energy: -1.656
local terms energy: -138.579371
where:
bonds (distance) C4'-P energy: -24.234
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -32.117
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -387.218967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.218967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.635102 (E_RNA)
where:
Base-Base interactions energy: -277.667
where: short stacking energy: -105.791
Base-Backbone interact. energy: 0.155
local terms energy: -110.123835
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -22.364
flat angles P-C4'-P energy: -13.433
tors. eta vs tors. theta energy: -27.102
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -347.118873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.118873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.154314 (E_RNA)
where:
Base-Base interactions energy: -245.513
where: short stacking energy: -95.869
Base-Backbone interact. energy: -0.508
local terms energy: -103.181755
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -20.012
flat angles P-C4'-P energy: -11.037
tors. eta vs tors. theta energy: -21.397
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -527.480474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.480474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.702984 (E_RNA)
where:
Base-Base interactions energy: -377.558
where: short stacking energy: -151.823
Base-Backbone interact. energy: -0.249
local terms energy: -150.895691
where:
bonds (distance) C4'-P energy: -26.804
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -503.731028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.731028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.259795 (E_RNA)
where:
Base-Base interactions energy: -364.386
where: short stacking energy: -146.396
Base-Backbone interact. energy: -0.512
local terms energy: -140.557741
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -13.879
tors. eta vs tors. theta energy: -41.569
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -496.988163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.988163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.799214 (E_RNA)
where:
Base-Base interactions energy: -358.069
where: short stacking energy: -134.159
Base-Backbone interact. energy: -0.376
local terms energy: -140.354225
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -38.746
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: 4, replica: 3
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -472.730936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.730936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.293963 (E_RNA)
where:
Base-Base interactions energy: -331.270
where: short stacking energy: -141.145
Base-Backbone interact. energy: -0.096
local terms energy: -141.928339
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -41.765
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: 7
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -403.335883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.335883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.987816 (E_RNA)
where:
Base-Base interactions energy: -305.537
where: short stacking energy: -112.089
Base-Backbone interact. energy: 4.285
local terms energy: -109.735477
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -23.460
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -23.742
Dist. restrs. and SS energy: 7.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -414.369130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.369130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.881403 (E_RNA)
where:
Base-Base interactions energy: -288.506
where: short stacking energy: -113.942
Base-Backbone interact. energy: -0.153
local terms energy: -126.222010
where:
bonds (distance) C4'-P energy: -21.347
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -27.598
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -426.832357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.832357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.096586 (E_RNA)
where:
Base-Base interactions energy: -313.952
where: short stacking energy: -122.309
Base-Backbone interact. energy: -0.305
local terms energy: -112.840179
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -25.116
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -32.151
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -346.770761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.770761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.757524 (E_RNA)
where:
Base-Base interactions energy: -231.822
where: short stacking energy: -84.795
Base-Backbone interact. energy: 0.247
local terms energy: -122.182254
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -29.841
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -19.730
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -505.370664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.370664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.853933 (E_RNA)
where:
Base-Base interactions energy: -372.034
where: short stacking energy: -152.395
Base-Backbone interact. energy: 1.003
local terms energy: -135.822902
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -22.123
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -41.137
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: 1
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -518.898823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.898823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.986695 (E_RNA)
where:
Base-Base interactions energy: -377.188
where: short stacking energy: -154.687
Base-Backbone interact. energy: -0.061
local terms energy: -142.737566
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -45.256
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: 3, replica: 6
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -503.491498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.491498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.703885 (E_RNA)
where:
Base-Base interactions energy: -355.354
where: short stacking energy: -143.856
Base-Backbone interact. energy: -0.043
local terms energy: -149.307055
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -40.148
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -468.506793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.506793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.693476 (E_RNA)
where:
Base-Base interactions energy: -333.668
where: short stacking energy: -141.073
Base-Backbone interact. energy: -0.180
local terms energy: -135.497477
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -27.172
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -42.636
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -409.285100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.285100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.479827 (E_RNA)
where:
Base-Base interactions energy: -288.641
where: short stacking energy: -109.291
Base-Backbone interact. energy: 1.605
local terms energy: -122.443350
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -15.957
tors. eta vs tors. theta energy: -24.713
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -398.097494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.097494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.468640 (E_RNA)
where:
Base-Base interactions energy: -282.906
where: short stacking energy: -104.936
Base-Backbone interact. energy: 1.243
local terms energy: -125.922020
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -25.243
Dist. restrs. and SS energy: 9.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -430.388974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.388974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.002210 (E_RNA)
where:
Base-Base interactions energy: -311.809
where: short stacking energy: -130.927
Base-Backbone interact. energy: 1.283
local terms energy: -121.476089
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -15.019
flat angles C4'-P-C4' energy: -25.881
flat angles P-C4'-P energy: -11.783
tors. eta vs tors. theta energy: -39.314
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: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -347.894175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.894175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.850521 (E_RNA)
where:
Base-Base interactions energy: -239.564
where: short stacking energy: -89.069
Base-Backbone interact. energy: -0.271
local terms energy: -115.015617
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -24.890
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -22.256
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -498.833154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.833154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.101839 (E_RNA)
where:
Base-Base interactions energy: -372.414
where: short stacking energy: -150.988
Base-Backbone interact. energy: -0.752
local terms energy: -130.935697
where:
bonds (distance) C4'-P energy: -19.147
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -36.474
Dist. restrs. and SS energy: 5.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -516.196245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.196245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.699968 (E_RNA)
where:
Base-Base interactions energy: -363.331
where: short stacking energy: -161.489
Base-Backbone interact. energy: -0.004
local terms energy: -154.365410
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -27.300
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -49.931
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: 3, replica: 6
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -505.447419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.447419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.031783 (E_RNA)
where:
Base-Base interactions energy: -366.727
where: short stacking energy: -156.565
Base-Backbone interact. energy: -0.002
local terms energy: -140.302268
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -25.353
flat angles P-C4'-P energy: -12.932
tors. eta vs tors. theta energy: -45.389
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: 4, replica: 3
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -479.865756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.865756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.263533 (E_RNA)
where:
Base-Base interactions energy: -338.539
where: short stacking energy: -142.759
Base-Backbone interact. energy: -0.057
local terms energy: -141.667541
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -18.450
tors. eta vs tors. theta energy: -39.037
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -419.463256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.463256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.691171 (E_RNA)
where:
Base-Base interactions energy: -310.488
where: short stacking energy: -133.548
Base-Backbone interact. energy: -0.206
local terms energy: -108.997096
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -6.583
tors. eta vs tors. theta energy: -26.044
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -438.459879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.459879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.332011 (E_RNA)
where:
Base-Base interactions energy: -314.561
where: short stacking energy: -124.285
Base-Backbone interact. energy: -0.372
local terms energy: -124.398301
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -24.874
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -27.847
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -396.919384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.919384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.120506 (E_RNA)
where:
Base-Base interactions energy: -298.381
where: short stacking energy: -112.828
Base-Backbone interact. energy: 3.667
local terms energy: -112.406863
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -22.733
flat angles C4'-P-C4' energy: -24.271
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -24.747
Dist. restrs. and SS energy: 10.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -328.800999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.800999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.210607 (E_RNA)
where:
Base-Base interactions energy: -238.400
where: short stacking energy: -89.452
Base-Backbone interact. energy: -0.827
local terms energy: -96.923231
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -21.595
flat angles C4'-P-C4' energy: -15.465
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -24.160
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.940 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -531.262693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.262693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.677801 (E_RNA)
where:
Base-Base interactions energy: -372.233
where: short stacking energy: -162.396
Base-Backbone interact. energy: -0.001
local terms energy: -160.443660
where:
bonds (distance) C4'-P energy: -30.549
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -31.813
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -490.374146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.374146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.039344 (E_RNA)
where:
Base-Base interactions energy: -363.056
where: short stacking energy: -145.481
Base-Backbone interact. energy: -0.365
local terms energy: -131.711334
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -25.633
flat angles C4'-P-C4' energy: -21.068
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -36.545
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -504.550587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.550587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.695304 (E_RNA)
where:
Base-Base interactions energy: -375.435
where: short stacking energy: -147.059
Base-Backbone interact. energy: -0.020
local terms energy: -130.239528
where:
bonds (distance) C4'-P energy: -19.543
bonds (distance) P-C4' energy: -16.837
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -40.728
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: 3
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -467.919371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.919371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.344547 (E_RNA)
where:
Base-Base interactions energy: -336.321
where: short stacking energy: -139.486
Base-Backbone interact. energy: 1.726
local terms energy: -133.749636
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -38.987
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -444.595189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.595189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.386792 (E_RNA)
where:
Base-Base interactions energy: -330.244
where: short stacking energy: -128.890
Base-Backbone interact. energy: -1.569
local terms energy: -116.821304
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -24.068
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -33.940
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -412.185052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.185052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.504729 (E_RNA)
where:
Base-Base interactions energy: -291.575
where: short stacking energy: -122.501
Base-Backbone interact. energy: -0.676
local terms energy: -120.254378
where:
bonds (distance) C4'-P energy: -16.933
bonds (distance) P-C4' energy: -31.044
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -17.746
tors. eta vs tors. theta energy: -24.717
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -396.199373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.199373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.207828 (E_RNA)
where:
Base-Base interactions energy: -299.448
where: short stacking energy: -111.311
Base-Backbone interact. energy: -0.763
local terms energy: -108.275941
where:
bonds (distance) C4'-P energy: -21.008
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -22.877
Dist. restrs. and SS energy: 11.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -301.576534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.576534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.828957 (E_RNA)
where:
Base-Base interactions energy: -211.810
where: short stacking energy: -72.267
Base-Backbone interact. energy: -0.452
local terms energy: -92.566906
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -12.693
tors. eta vs tors. theta energy: -9.656
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -527.180763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.180763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.938989 (E_RNA)
where:
Base-Base interactions energy: -382.463
where: short stacking energy: -159.151
Base-Backbone interact. energy: -0.022
local terms energy: -146.453886
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -47.586
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: 2, replica: 6
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -509.041712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.056402 (E_RNA)
where:
Base-Base interactions energy: -378.805
where: short stacking energy: -149.329
Base-Backbone interact. energy: -0.324
local terms energy: -130.926820
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -26.750
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -40.775
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -497.896831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.896831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.144501 (E_RNA)
where:
Base-Base interactions energy: -357.863
where: short stacking energy: -136.002
Base-Backbone interact. energy: -0.242
local terms energy: -146.039220
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -39.963
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -461.025195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.025195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.937982 (E_RNA)
where:
Base-Base interactions energy: -330.330
where: short stacking energy: -128.818
Base-Backbone interact. energy: -0.764
local terms energy: -130.912360
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -37.228
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -437.111447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.111447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.077529 (E_RNA)
where:
Base-Base interactions energy: -319.896
where: short stacking energy: -127.286
Base-Backbone interact. energy: -1.326
local terms energy: -116.916259
where:
bonds (distance) C4'-P energy: -21.278
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -37.807
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -413.618175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.618175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.040075 (E_RNA)
where:
Base-Base interactions energy: -309.052
where: short stacking energy: -124.239
Base-Backbone interact. energy: -1.274
local terms energy: -113.713495
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -24.041
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -24.247
Dist. restrs. and SS energy: 10.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -403.711158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.880944 (E_RNA)
where:
Base-Base interactions energy: -286.419
where: short stacking energy: -115.382
Base-Backbone interact. energy: -0.769
local terms energy: -116.692624
where:
bonds (distance) C4'-P energy: -15.760
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -30.016
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -284.417231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.417231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.104319 (E_RNA)
where:
Base-Base interactions energy: -198.270
where: short stacking energy: -77.950
Base-Backbone interact. energy: 0.221
local terms energy: -93.443213
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -17.275
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -13.447
tors. eta vs tors. theta energy: -10.960
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -528.158163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.158163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.508695 (E_RNA)
where:
Base-Base interactions energy: -377.779
where: short stacking energy: -162.308
Base-Backbone interact. energy: -0.023
local terms energy: -151.706088
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -48.810
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: 6
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -495.464926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.239151 (E_RNA)
where:
Base-Base interactions energy: -354.110
where: short stacking energy: -143.461
Base-Backbone interact. energy: -0.034
local terms energy: -143.095006
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -41.562
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: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -488.760395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.760395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.088839 (E_RNA)
where:
Base-Base interactions energy: -363.465
where: short stacking energy: -140.107
Base-Backbone interact. energy: -1.148
local terms energy: -125.476297
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -24.343
flat angles P-C4'-P energy: -13.733
tors. eta vs tors. theta energy: -40.334
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -474.044064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.044064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.243014 (E_RNA)
where:
Base-Base interactions energy: -345.951
where: short stacking energy: -149.852
Base-Backbone interact. energy: -0.402
local terms energy: -128.059847
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -23.373
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -42.667
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -442.276307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.522648 (E_RNA)
where:
Base-Base interactions energy: -316.357
where: short stacking energy: -124.630
Base-Backbone interact. energy: -0.410
local terms energy: -126.270231
where:
bonds (distance) C4'-P energy: -24.287
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -21.173
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -35.519
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -409.398061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.398061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.928090 (E_RNA)
where:
Base-Base interactions energy: -300.884
where: short stacking energy: -117.656
Base-Backbone interact. energy: 0.069
local terms energy: -121.237672
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -24.084
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -27.030
Dist. restrs. and SS energy: 10.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -394.072622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.072622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.320903 (E_RNA)
where:
Base-Base interactions energy: -279.391
where: short stacking energy: -113.920
Base-Backbone interact. energy: -1.523
local terms energy: -113.406125
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -18.159
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -13.377
tors. eta vs tors. theta energy: -31.078
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: 8, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -275.424449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.424449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.696350 (E_RNA)
where:
Base-Base interactions energy: -188.232
where: short stacking energy: -70.331
Base-Backbone interact. energy: -0.522
local terms energy: -94.941894
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -23.148
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -11.090
Dist. restrs. and SS energy: 8.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -543.117503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.117503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.267856 (E_RNA)
where:
Base-Base interactions energy: -389.311
where: short stacking energy: -164.947
Base-Backbone interact. energy: -0.045
local terms energy: -154.911044
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -46.966
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -509.212053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.212053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.346434 (E_RNA)
where:
Base-Base interactions energy: -376.970
where: short stacking energy: -151.513
Base-Backbone interact. energy: 1.044
local terms energy: -134.420389
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -22.432
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -39.862
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: 3, replica: 6
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -501.415611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.415611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.773929 (E_RNA)
where:
Base-Base interactions energy: -368.893
where: short stacking energy: -152.965
Base-Backbone interact. energy: -0.004
local terms energy: -133.877496
where:
bonds (distance) C4'-P energy: -20.954
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -42.475
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: 4, replica: 4
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -461.653486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.653486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.982126 (E_RNA)
where:
Base-Base interactions energy: -333.359
where: short stacking energy: -125.538
Base-Backbone interact. energy: -0.600
local terms energy: -129.545083
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -22.488
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -38.179
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -460.723496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.723496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.914828 (E_RNA)
where:
Base-Base interactions energy: -329.846
where: short stacking energy: -132.955
Base-Backbone interact. energy: -0.282
local terms energy: -130.786565
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -40.041
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -397.594874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.594874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.903845 (E_RNA)
where:
Base-Base interactions energy: -288.849
where: short stacking energy: -113.232
Base-Backbone interact. energy: -0.231
local terms energy: -109.111760
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -23.753
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -392.590264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.590264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.657253 (E_RNA)
where:
Base-Base interactions energy: -294.166
where: short stacking energy: -102.780
Base-Backbone interact. energy: 2.243
local terms energy: -112.734314
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -23.692
flat angles P-C4'-P energy: -15.953
tors. eta vs tors. theta energy: -25.534
Dist. restrs. and SS energy: 12.067 (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: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -292.579088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.579088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.511168 (E_RNA)
where:
Base-Base interactions energy: -203.156
where: short stacking energy: -75.694
Base-Backbone interact. energy: -0.542
local terms energy: -97.812632
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -18.244
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -16.370
Dist. restrs. and SS energy: 8.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -504.301569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.301569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.912974 (E_RNA)
where:
Base-Base interactions energy: -369.922
where: short stacking energy: -144.503
Base-Backbone interact. energy: -0.268
local terms energy: -134.722498
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -38.724
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -527.292779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.292779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.084180 (E_RNA)
where:
Base-Base interactions energy: -372.155
where: short stacking energy: -157.410
Base-Backbone interact. energy: -0.009
local terms energy: -156.919332
where:
bonds (distance) C4'-P energy: -29.957
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -44.183
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -514.609409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.609409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.325379 (E_RNA)
where:
Base-Base interactions energy: -354.110
where: short stacking energy: -154.160
Base-Backbone interact. energy: -0.138
local terms energy: -162.077772
where:
bonds (distance) C4'-P energy: -30.675
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -26.071
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 1.716 (S_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: 438
Temperature: 1.092857
Total energy: -458.885410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.885410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.561487 (E_RNA)
where:
Base-Base interactions energy: -325.151
where: short stacking energy: -128.376
Base-Backbone interact. energy: -1.346
local terms energy: -133.065070
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -23.989
flat angles P-C4'-P energy: -24.515
tors. eta vs tors. theta energy: -28.548
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: 5, replica: 3
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -450.476397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.476397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.932127 (E_RNA)
where:
Base-Base interactions energy: -314.875
where: short stacking energy: -131.104
Base-Backbone interact. energy: 0.169
local terms energy: -136.226347
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -25.777
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -36.747
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -407.524242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.524242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.796783 (E_RNA)
where:
Base-Base interactions energy: -289.512
where: short stacking energy: -107.495
Base-Backbone interact. energy: -0.192
local terms energy: -118.092570
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -23.453
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -25.997
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: 7, replica: 7
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -387.786545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.201618 (E_RNA)
where:
Base-Base interactions energy: -298.382
where: short stacking energy: -99.044
Base-Backbone interact. energy: 0.446
local terms energy: -104.408327
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -18.884
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -21.461
Dist. restrs. and SS energy: 14.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -365.620399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.267295 (E_RNA)
where:
Base-Base interactions energy: -261.073
where: short stacking energy: -96.314
Base-Backbone interact. energy: -0.686
local terms energy: -106.879291
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -22.758
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -26.091
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -518.769493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.769493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.894462 (E_RNA)
where:
Base-Base interactions energy: -388.930
where: short stacking energy: -154.981
Base-Backbone interact. energy: -0.576
local terms energy: -134.388716
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -38.307
Dist. restrs. and SS energy: 5.125 (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: 1
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -526.477873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.477873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.126843 (E_RNA)
where:
Base-Base interactions energy: -380.121
where: short stacking energy: -158.126
Base-Backbone interact. energy: -0.133
local terms energy: -147.872872
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -23.012
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -44.037
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: 3, replica: 6
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -498.396403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.396403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.652588 (E_RNA)
where:
Base-Base interactions energy: -352.027
where: short stacking energy: -150.077
Base-Backbone interact. energy: 0.627
local terms energy: -148.252843
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -48.398
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: 4, replica: 3
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -448.859118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.859118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.258647 (E_RNA)
where:
Base-Base interactions energy: -318.143
where: short stacking energy: -129.696
Base-Backbone interact. energy: -0.073
local terms energy: -131.041992
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -38.819
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -456.965928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.965928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.097608 (E_RNA)
where:
Base-Base interactions energy: -340.423
where: short stacking energy: -116.602
Base-Backbone interact. energy: -0.731
local terms energy: -116.943655
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -25.263
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -28.410
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: 6, replica: 5
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -415.092015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.223164 (E_RNA)
where:
Base-Base interactions energy: -289.643
where: short stacking energy: -109.747
Base-Backbone interact. energy: -0.272
local terms energy: -125.307401
where:
bonds (distance) C4'-P energy: -27.608
bonds (distance) P-C4' energy: -24.593
flat angles C4'-P-C4' energy: -24.169
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -31.211
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: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -373.670443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.670443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.871699 (E_RNA)
where:
Base-Base interactions energy: -272.641
where: short stacking energy: -91.654
Base-Backbone interact. energy: -2.792
local terms energy: -115.439441
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -24.481
Dist. restrs. and SS energy: 17.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -372.167813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.167813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.853283 (E_RNA)
where:
Base-Base interactions energy: -261.354
where: short stacking energy: -100.379
Base-Backbone interact. energy: -0.642
local terms energy: -112.335211
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -22.159
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -26.277
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -526.734713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.734713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.041270 (E_RNA)
where:
Base-Base interactions energy: -381.431
where: short stacking energy: -161.066
Base-Backbone interact. energy: -0.583
local terms energy: -146.027399
where:
bonds (distance) C4'-P energy: -22.934
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -44.213
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: 2
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -493.587553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.587553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.519770 (E_RNA)
where:
Base-Base interactions energy: -371.432
where: short stacking energy: -152.122
Base-Backbone interact. energy: -1.138
local terms energy: -126.949295
where:
bonds (distance) C4'-P energy: -17.361
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -38.958
Dist. restrs. and SS energy: 5.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -489.453013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.453013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.520405 (E_RNA)
where:
Base-Base interactions energy: -353.740
where: short stacking energy: -150.736
Base-Backbone interact. energy: -0.107
local terms energy: -136.673890
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -24.819
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -43.669
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -459.238464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.591329 (E_RNA)
where:
Base-Base interactions energy: -334.510
where: short stacking energy: -136.052
Base-Backbone interact. energy: -0.111
local terms energy: -125.756977
where:
bonds (distance) C4'-P energy: -23.762
bonds (distance) P-C4' energy: -22.816
flat angles C4'-P-C4' energy: -25.358
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -35.652
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -441.495604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.495604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.849370 (E_RNA)
where:
Base-Base interactions energy: -315.578
where: short stacking energy: -126.950
Base-Backbone interact. energy: -0.713
local terms energy: -125.557960
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -32.989
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -442.061765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.061765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.939180 (E_RNA)
where:
Base-Base interactions energy: -329.257
where: short stacking energy: -130.145
Base-Backbone interact. energy: -0.538
local terms energy: -113.143872
where:
bonds (distance) C4'-P energy: -21.741
bonds (distance) P-C4' energy: -19.013
flat angles C4'-P-C4' energy: -23.502
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -37.111
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: 8
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -378.412705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.412705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.201177 (E_RNA)
where:
Base-Base interactions energy: -264.443
where: short stacking energy: -109.666
Base-Backbone interact. energy: -0.177
local terms energy: -122.170319
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -20.399
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -16.526
tors. eta vs tors. theta energy: -27.580
Dist. restrs. and SS energy: 4.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -378.317709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.317709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.068227 (E_RNA)
where:
Base-Base interactions energy: -284.469
where: short stacking energy: -100.642
Base-Backbone interact. energy: -0.704
local terms energy: -110.894547
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -21.594
flat angles C4'-P-C4' energy: -23.126
flat angles P-C4'-P energy: -15.490
tors. eta vs tors. theta energy: -24.348
Dist. restrs. and SS energy: 17.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -536.840126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.840126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.217045 (E_RNA)
where:
Base-Base interactions energy: -379.482
where: short stacking energy: -158.913
Base-Backbone interact. energy: -0.875
local terms energy: -157.859904
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -507.888062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.888062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.076007 (E_RNA)
where:
Base-Base interactions energy: -367.506
where: short stacking energy: -151.016
Base-Backbone interact. energy: -0.025
local terms energy: -141.545340
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -22.343
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -44.452
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: 3, replica: 2
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -501.468921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.468921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.887678 (E_RNA)
where:
Base-Base interactions energy: -374.305
where: short stacking energy: -147.614
Base-Backbone interact. energy: 1.588
local terms energy: -135.170807
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -24.562
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -41.707
Dist. restrs. and SS energy: 6.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -463.560486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.560486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.710456 (E_RNA)
where:
Base-Base interactions energy: -331.287
where: short stacking energy: -136.723
Base-Backbone interact. energy: -0.116
local terms energy: -132.973913
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -35.553
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -414.761560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.761560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.261941 (E_RNA)
where:
Base-Base interactions energy: -289.028
where: short stacking energy: -112.030
Base-Backbone interact. energy: -0.773
local terms energy: -125.461173
where:
bonds (distance) C4'-P energy: -31.447
bonds (distance) P-C4' energy: -23.906
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -14.601
tors. eta vs tors. theta energy: -26.031
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -432.824080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.824080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.022511 (E_RNA)
where:
Base-Base interactions energy: -306.164
where: short stacking energy: -129.617
Base-Backbone interact. energy: -0.882
local terms energy: -126.977015
where:
bonds (distance) C4'-P energy: -18.190
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -32.418
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: 7, replica: 8
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -369.780130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.780130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.389088 (E_RNA)
where:
Base-Base interactions energy: -260.796
where: short stacking energy: -116.202
Base-Backbone interact. energy: 0.053
local terms energy: -117.402009
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -24.294
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -31.460
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -356.322227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.322227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.469203 (E_RNA)
where:
Base-Base interactions energy: -264.155
where: short stacking energy: -101.128
Base-Backbone interact. energy: -0.880
local terms energy: -106.706350
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -24.406
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -20.886
Dist. restrs. and SS energy: 14.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -528.958395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.958395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.784246 (E_RNA)
where:
Base-Base interactions energy: -374.278
where: short stacking energy: -158.753
Base-Backbone interact. energy: -0.065
local terms energy: -156.440670
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -44.609
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: 2, replica: 1
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -524.383643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.383643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.311703 (E_RNA)
where:
Base-Base interactions energy: -371.833
where: short stacking energy: -159.105
Base-Backbone interact. energy: -0.007
local terms energy: -153.471707
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -512.909163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.909163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.734180 (E_RNA)
where:
Base-Base interactions energy: -367.112
where: short stacking energy: -143.570
Base-Backbone interact. energy: -0.147
local terms energy: -150.474529
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -40.445
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -481.724767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.724767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.158390 (E_RNA)
where:
Base-Base interactions energy: -344.979
where: short stacking energy: -139.896
Base-Backbone interact. energy: -0.095
local terms energy: -137.084861
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -22.508
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -39.296
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -454.619407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.619407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.583113 (E_RNA)
where:
Base-Base interactions energy: -323.102
where: short stacking energy: -120.734
Base-Backbone interact. energy: -0.789
local terms energy: -131.691569
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -32.364
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: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -427.364780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.364780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.487128 (E_RNA)
where:
Base-Base interactions energy: -296.977
where: short stacking energy: -120.784
Base-Backbone interact. energy: -0.164
local terms energy: -130.346223
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -31.952
flat angles C4'-P-C4' energy: -19.591
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -34.567
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -383.148994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.148994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.255506 (E_RNA)
where:
Base-Base interactions energy: -263.809
where: short stacking energy: -115.133
Base-Backbone interact. energy: 1.777
local terms energy: -125.049028
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -26.172
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -33.858
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -359.697962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.697962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.628624 (E_RNA)
where:
Base-Base interactions energy: -272.408
where: short stacking energy: -98.864
Base-Backbone interact. energy: 1.036
local terms energy: -103.257165
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -18.594
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -22.498
Dist. restrs. and SS energy: 14.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -533.389946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.389946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.552233 (E_RNA)
where:
Base-Base interactions energy: -383.305
where: short stacking energy: -165.100
Base-Backbone interact. energy: -0.001
local terms energy: -151.246320
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -44.218
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: 2, replica: 1
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -528.616999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.616999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.358913 (E_RNA)
where:
Base-Base interactions energy: -371.771
where: short stacking energy: -152.902
Base-Backbone interact. energy: -0.029
local terms energy: -158.558813
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -25.053
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -497.821936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.821936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.627835 (E_RNA)
where:
Base-Base interactions energy: -361.582
where: short stacking energy: -140.837
Base-Backbone interact. energy: 0.120
local terms energy: -141.165306
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -37.219
Dist. restrs. and SS energy: 4.806 (S_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: -479.979337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.979337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.020746 (E_RNA)
where:
Base-Base interactions energy: -343.581
where: short stacking energy: -149.746
Base-Backbone interact. energy: -0.348
local terms energy: -136.091915
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -27.251
flat angles P-C4'-P energy: -15.763
tors. eta vs tors. theta energy: -41.779
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: 5, replica: 4
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -473.511407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.511407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.624939 (E_RNA)
where:
Base-Base interactions energy: -343.376
where: short stacking energy: -135.000
Base-Backbone interact. energy: -0.673
local terms energy: -129.575926
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -34.696
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -425.384768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.412105 (E_RNA)
where:
Base-Base interactions energy: -294.153
where: short stacking energy: -115.047
Base-Backbone interact. energy: -0.789
local terms energy: -131.470426
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -25.548
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -27.921
Dist. restrs. and SS energy: 1.027 (S_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: 443
Temperature: 1.285714
Total energy: -347.305467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.305467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.002773 (E_RNA)
where:
Base-Base interactions energy: -257.335
where: short stacking energy: -101.614
Base-Backbone interact. energy: 0.899
local terms energy: -101.989326
where:
bonds (distance) C4'-P energy: -14.654
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -23.799
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -26.394
Dist. restrs. and SS energy: 8.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -350.169403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.169403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.563572 (E_RNA)
where:
Base-Base interactions energy: -261.661
where: short stacking energy: -105.244
Base-Backbone interact. energy: -1.043
local terms energy: -100.370925
where:
bonds (distance) C4'-P energy: -12.198
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -22.164
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -26.585
Dist. restrs. and SS energy: 12.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -525.156445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.156445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.506034 (E_RNA)
where:
Base-Base interactions energy: -374.486
where: short stacking energy: -157.660
Base-Backbone interact. energy: -0.041
local terms energy: -151.978958
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -44.571
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: 444
Temperature: 0.964286
Total energy: -525.132931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.132931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.774665 (E_RNA)
where:
Base-Base interactions energy: -378.059
where: short stacking energy: -162.007
Base-Backbone interact. energy: -0.004
local terms energy: -148.711484
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -47.203
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: 3, replica: 2
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -497.969270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.969270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.774255 (E_RNA)
where:
Base-Base interactions energy: -372.337
where: short stacking energy: -159.255
Base-Backbone interact. energy: -0.157
local terms energy: -131.280015
where:
bonds (distance) C4'-P energy: -22.719
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -36.823
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -481.561926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.561926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.681797 (E_RNA)
where:
Base-Base interactions energy: -344.357
where: short stacking energy: -148.539
Base-Backbone interact. energy: -0.582
local terms energy: -136.743145
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -19.282
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -44.169
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -456.499978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.214974 (E_RNA)
where:
Base-Base interactions energy: -319.734
where: short stacking energy: -131.766
Base-Backbone interact. energy: -0.094
local terms energy: -137.387950
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -33.828
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: 6, replica: 5
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -409.278525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.278525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.516865 (E_RNA)
where:
Base-Base interactions energy: -295.965
where: short stacking energy: -120.018
Base-Backbone interact. energy: 0.031
local terms energy: -114.583725
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -37.564
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: 7, replica: 7
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -369.926502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.926502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.098019 (E_RNA)
where:
Base-Base interactions energy: -283.458
where: short stacking energy: -96.278
Base-Backbone interact. energy: -0.584
local terms energy: -97.056266
where:
bonds (distance) C4'-P energy: -18.783
bonds (distance) P-C4' energy: -18.967
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -16.997
Dist. restrs. and SS energy: 11.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -358.925342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.925342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.874490 (E_RNA)
where:
Base-Base interactions energy: -259.876
where: short stacking energy: -94.873
Base-Backbone interact. energy: 2.799
local terms energy: -108.749426
where:
bonds (distance) C4'-P energy: -15.996
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -24.109
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -24.961
Dist. restrs. and SS energy: 3.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -520.851467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.851467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.946101 (E_RNA)
where:
Base-Base interactions energy: -368.154
where: short stacking energy: -158.382
Base-Backbone interact. energy: -0.045
local terms energy: -153.746492
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -44.955
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -500.214329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.214329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.485144 (E_RNA)
where:
Base-Base interactions energy: -373.946
where: short stacking energy: -156.041
Base-Backbone interact. energy: -0.804
local terms energy: -132.113319
where:
bonds (distance) C4'-P energy: -15.185
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -39.559
Dist. restrs. and SS energy: 5.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -501.207486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.207486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.524046 (E_RNA)
where:
Base-Base interactions energy: -372.755
where: short stacking energy: -154.605
Base-Backbone interact. energy: -1.326
local terms energy: -128.443578
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -23.718
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -43.291
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -474.417645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.417645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.012117 (E_RNA)
where:
Base-Base interactions energy: -337.328
where: short stacking energy: -135.657
Base-Backbone interact. energy: -0.665
local terms energy: -137.018989
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -447.501496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.501496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.539274 (E_RNA)
where:
Base-Base interactions energy: -330.211
where: short stacking energy: -139.191
Base-Backbone interact. energy: -0.642
local terms energy: -117.686799
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -34.705
Dist. restrs. and SS energy: 1.038 (S_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: 445
Temperature: 1.221429
Total energy: -433.848994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.848994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.927981 (E_RNA)
where:
Base-Base interactions energy: -306.545
where: short stacking energy: -123.690
Base-Backbone interact. energy: -0.180
local terms energy: -127.562281
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -25.300
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -28.715
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -363.078186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.078186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.362351 (E_RNA)
where:
Base-Base interactions energy: -272.034
where: short stacking energy: -97.870
Base-Backbone interact. energy: -0.754
local terms energy: -101.574714
where:
bonds (distance) C4'-P energy: -25.310
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -16.418
tors. eta vs tors. theta energy: -16.616
Dist. restrs. and SS energy: 11.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -361.197267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.197267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.591652 (E_RNA)
where:
Base-Base interactions energy: -251.081
where: short stacking energy: -94.048
Base-Backbone interact. energy: -0.176
local terms energy: -114.218295
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -23.266
flat angles P-C4'-P energy: -15.492
tors. eta vs tors. theta energy: -21.941
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -522.437152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.437152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.428389 (E_RNA)
where:
Base-Base interactions energy: -376.516
where: short stacking energy: -153.416
Base-Backbone interact. energy: -0.118
local terms energy: -151.214840
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -41.495
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -511.888423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.888423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.474786 (E_RNA)
where:
Base-Base interactions energy: -355.051
where: short stacking energy: -151.823
Base-Backbone interact. energy: -0.250
local terms energy: -157.174250
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -46.241
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: 3, replica: 1
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -512.488005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.488005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.350878 (E_RNA)
where:
Base-Base interactions energy: -365.882
where: short stacking energy: -148.265
Base-Backbone interact. energy: -0.060
local terms energy: -148.408764
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -21.138
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -45.005
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: 3
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -484.932131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.932131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.065943 (E_RNA)
where:
Base-Base interactions energy: -343.367
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.638
local terms energy: -141.061158
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -40.495
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -454.843000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.843000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.519137 (E_RNA)
where:
Base-Base interactions energy: -323.517
where: short stacking energy: -126.590
Base-Backbone interact. energy: -1.594
local terms energy: -130.408484
where:
bonds (distance) C4'-P energy: -21.233
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -32.993
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -416.415926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.558755 (E_RNA)
where:
Base-Base interactions energy: -299.569
where: short stacking energy: -125.785
Base-Backbone interact. energy: -0.841
local terms energy: -117.211625
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -33.306
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -393.868066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.868066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.023620 (E_RNA)
where:
Base-Base interactions energy: -294.288
where: short stacking energy: -102.886
Base-Backbone interact. energy: 0.583
local terms energy: -110.934998
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -25.494
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -23.681
Dist. restrs. and SS energy: 9.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -373.768678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.768678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.448331 (E_RNA)
where:
Base-Base interactions energy: -273.153
where: short stacking energy: -109.071
Base-Backbone interact. energy: -0.235
local terms energy: -101.381105
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -21.154
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -27.029
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -518.552642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.552642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.903838 (E_RNA)
where:
Base-Base interactions energy: -380.751
where: short stacking energy: -161.475
Base-Backbone interact. energy: -0.103
local terms energy: -140.049895
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -23.984
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -517.226305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.226305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.407713 (E_RNA)
where:
Base-Base interactions energy: -370.839
where: short stacking energy: -162.196
Base-Backbone interact. energy: -0.005
local terms energy: -147.563784
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -42.858
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -504.179370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.179370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.620954 (E_RNA)
where:
Base-Base interactions energy: -356.549
where: short stacking energy: -154.398
Base-Backbone interact. energy: -0.001
local terms energy: -149.071041
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -486.960113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.960113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.171916 (E_RNA)
where:
Base-Base interactions energy: -337.967
where: short stacking energy: -144.760
Base-Backbone interact. energy: -0.324
local terms energy: -148.881543
where:
bonds (distance) C4'-P energy: -35.425
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -41.929
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -440.500977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.500977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.936173 (E_RNA)
where:
Base-Base interactions energy: -321.231
where: short stacking energy: -127.639
Base-Backbone interact. energy: -0.722
local terms energy: -118.983430
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -20.994
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -33.521
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -381.737957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.737957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.847919 (E_RNA)
where:
Base-Base interactions energy: -285.811
where: short stacking energy: -101.532
Base-Backbone interact. energy: -1.243
local terms energy: -101.761872
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -21.408
flat angles P-C4'-P energy: -14.971
tors. eta vs tors. theta energy: -21.502
Dist. restrs. and SS energy: 5.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -403.560622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.560622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.007833 (E_RNA)
where:
Base-Base interactions energy: -289.334
where: short stacking energy: -116.406
Base-Backbone interact. energy: -0.194
local terms energy: -114.479424
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -18.938
flat angles P-C4'-P energy: -12.071
tors. eta vs tors. theta energy: -34.478
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -370.831016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.262240 (E_RNA)
where:
Base-Base interactions energy: -262.002
where: short stacking energy: -106.858
Base-Backbone interact. energy: -0.268
local terms energy: -111.991694
where:
bonds (distance) C4'-P energy: -19.238
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -19.482
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: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -526.911718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.911718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.730612 (E_RNA)
where:
Base-Base interactions energy: -368.946
where: short stacking energy: -150.375
Base-Backbone interact. energy: 0.893
local terms energy: -160.678360
where:
bonds (distance) C4'-P energy: -31.060
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -34.126
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -41.202
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: 2, replica: 2
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -506.738766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.738766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.373923 (E_RNA)
where:
Base-Base interactions energy: -368.106
where: short stacking energy: -154.036
Base-Backbone interact. energy: -0.120
local terms energy: -144.148512
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -24.228
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -41.569
Dist. restrs. and SS energy: 5.635 (S_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: 448
Temperature: 1.028571
Total energy: -504.825815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.825815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.837261 (E_RNA)
where:
Base-Base interactions energy: -354.973
where: short stacking energy: -150.713
Base-Backbone interact. energy: -0.786
local terms energy: -150.078263
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -477.518068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.518068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.683339 (E_RNA)
where:
Base-Base interactions energy: -343.361
where: short stacking energy: -138.470
Base-Backbone interact. energy: -0.914
local terms energy: -133.407837
where:
bonds (distance) C4'-P energy: -21.550
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -38.894
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -431.152803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.152803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.180693 (E_RNA)
where:
Base-Base interactions energy: -310.939
where: short stacking energy: -121.591
Base-Backbone interact. energy: -0.853
local terms energy: -121.389117
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -30.994
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -421.040187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.040187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.133529 (E_RNA)
where:
Base-Base interactions energy: -311.600
where: short stacking energy: -119.464
Base-Backbone interact. energy: -1.773
local terms energy: -119.760395
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -25.038
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -23.291
Dist. restrs. and SS energy: 12.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -388.444293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.444293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.055761 (E_RNA)
where:
Base-Base interactions energy: -279.540
where: short stacking energy: -120.495
Base-Backbone interact. energy: -0.263
local terms energy: -111.656658
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -25.005
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -33.954
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -380.093063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.093063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.753567 (E_RNA)
where:
Base-Base interactions energy: -256.029
where: short stacking energy: -115.095
Base-Backbone interact. energy: -0.098
local terms energy: -127.398266
where:
bonds (distance) C4'-P energy: -20.632
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -28.481
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -533.605369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.605369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.170877 (E_RNA)
where:
Base-Base interactions energy: -379.680
where: short stacking energy: -158.002
Base-Backbone interact. energy: -0.534
local terms energy: -154.956606
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -42.147
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -518.059428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.059428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.789054 (E_RNA)
where:
Base-Base interactions energy: -375.311
where: short stacking energy: -158.212
Base-Backbone interact. energy: -0.033
local terms energy: -144.444988
where:
bonds (distance) C4'-P energy: -23.835
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -45.805
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -507.610606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.610606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.842070 (E_RNA)
where:
Base-Base interactions energy: -363.359
where: short stacking energy: -145.829
Base-Backbone interact. energy: -0.144
local terms energy: -150.407318
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -487.222848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.222848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.342125 (E_RNA)
where:
Base-Base interactions energy: -352.414
where: short stacking energy: -137.306
Base-Backbone interact. energy: 0.067
local terms energy: -134.995572
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -37.520
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: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -438.699054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.699054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.626990 (E_RNA)
where:
Base-Base interactions energy: -316.168
where: short stacking energy: -127.831
Base-Backbone interact. energy: -1.093
local terms energy: -122.366020
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -32.354
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -404.362005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.362005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.762672 (E_RNA)
where:
Base-Base interactions energy: -307.846
where: short stacking energy: -117.173
Base-Backbone interact. energy: -1.359
local terms energy: -106.557966
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -19.101
flat angles P-C4'-P energy: -15.930
tors. eta vs tors. theta energy: -25.650
Dist. restrs. and SS energy: 11.401 (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: 5
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -381.328383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.328383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.029053 (E_RNA)
where:
Base-Base interactions energy: -269.846
where: short stacking energy: -111.752
Base-Backbone interact. energy: -0.024
local terms energy: -113.158970
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -12.954
tors. eta vs tors. theta energy: -28.533
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -362.716347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.716347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.591925 (E_RNA)
where:
Base-Base interactions energy: -254.108
where: short stacking energy: -107.419
Base-Backbone interact. energy: -1.366
local terms energy: -111.117858
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -18.397
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -23.601
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -522.227490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.227490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.365139 (E_RNA)
where:
Base-Base interactions energy: -375.186
where: short stacking energy: -160.773
Base-Backbone interact. energy: 3.548
local terms energy: -151.726286
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -30.742
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -43.270
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: 2, replica: 6
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -512.928765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.081049 (E_RNA)
where:
Base-Base interactions energy: -375.473
where: short stacking energy: -155.468
Base-Backbone interact. energy: -0.659
local terms energy: -137.948933
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -24.105
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -42.510
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: 3, replica: 2
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -501.045934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.045934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.662347 (E_RNA)
where:
Base-Base interactions energy: -359.419
where: short stacking energy: -152.498
Base-Backbone interact. energy: -0.079
local terms energy: -147.164529
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -39.756
Dist. restrs. and SS energy: 5.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -490.727375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.727375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.114602 (E_RNA)
where:
Base-Base interactions energy: -351.872
where: short stacking energy: -140.671
Base-Backbone interact. energy: 2.638
local terms energy: -141.880385
where:
bonds (distance) C4'-P energy: -31.718
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -27.202
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -45.201
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -402.141705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.141705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.523065 (E_RNA)
where:
Base-Base interactions energy: -297.503
where: short stacking energy: -115.088
Base-Backbone interact. energy: -1.302
local terms energy: -118.718019
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -16.793
tors. eta vs tors. theta energy: -29.052
Dist. restrs. and SS energy: 15.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -437.976581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.976581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.875091 (E_RNA)
where:
Base-Base interactions energy: -319.819
where: short stacking energy: -128.116
Base-Backbone interact. energy: -0.109
local terms energy: -119.947309
where:
bonds (distance) C4'-P energy: -12.977
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -36.106
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -360.490515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.490515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.732589 (E_RNA)
where:
Base-Base interactions energy: -260.021
where: short stacking energy: -109.647
Base-Backbone interact. energy: -0.558
local terms energy: -102.336212
where:
bonds (distance) C4'-P energy: -19.143
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -19.794
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -20.424
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -346.861172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.861172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.404311 (E_RNA)
where:
Base-Base interactions energy: -244.350
where: short stacking energy: -86.339
Base-Backbone interact. energy: 0.342
local terms energy: -107.396288
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -20.621
flat angles P-C4'-P energy: -14.614
tors. eta vs tors. theta energy: -31.171
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: 1, replica: 1
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -529.490484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.265756 (E_RNA)
where:
Base-Base interactions energy: -384.200
where: short stacking energy: -158.049
Base-Backbone interact. energy: -0.418
local terms energy: -146.647572
where:
bonds (distance) C4'-P energy: -30.327
bonds (distance) P-C4' energy: -23.599
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -42.956
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -513.745334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.745334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.398517 (E_RNA)
where:
Base-Base interactions energy: -372.243
where: short stacking energy: -158.033
Base-Backbone interact. energy: -0.291
local terms energy: -142.864563
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -45.818
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -509.038264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.038264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.391245 (E_RNA)
where:
Base-Base interactions energy: -369.196
where: short stacking energy: -155.144
Base-Backbone interact. energy: -0.001
local terms energy: -141.194062
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -22.873
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -46.046
Dist. restrs. and SS energy: 1.353 (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: 3
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -480.211936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.211936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.421419 (E_RNA)
where:
Base-Base interactions energy: -345.792
where: short stacking energy: -142.477
Base-Backbone interact. energy: -0.221
local terms energy: -134.449394
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -21.652
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -43.104
Dist. restrs. and SS energy: 0.209 (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: 451
Temperature: 1.157143
Total energy: -410.333931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.333931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.154844 (E_RNA)
where:
Base-Base interactions energy: -302.918
where: short stacking energy: -114.838
Base-Backbone interact. energy: -1.403
local terms energy: -120.833643
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -27.849
Dist. restrs. and SS energy: 14.821 (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: 451
Temperature: 1.221429
Total energy: -420.475709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.475709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.820799 (E_RNA)
where:
Base-Base interactions energy: -303.655
where: short stacking energy: -116.011
Base-Backbone interact. energy: -1.489
local terms energy: -116.677231
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -35.194
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: 7, replica: 8
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -370.461701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.461701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.714711 (E_RNA)
where:
Base-Base interactions energy: -265.646
where: short stacking energy: -114.198
Base-Backbone interact. energy: -0.470
local terms energy: -111.598679
where:
bonds (distance) C4'-P energy: -14.514
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -25.910
Dist. restrs. and SS energy: 7.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -384.594638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.594638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.919804 (E_RNA)
where:
Base-Base interactions energy: -275.413
where: short stacking energy: -114.211
Base-Backbone interact. energy: -0.779
local terms energy: -108.727779
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -22.676
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -31.819
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -529.231477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.231477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.827403 (E_RNA)
where:
Base-Base interactions energy: -384.927
where: short stacking energy: -163.653
Base-Backbone interact. energy: -0.023
local terms energy: -145.878137
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -44.620
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -502.614885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.614885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.281830 (E_RNA)
where:
Base-Base interactions energy: -353.986
where: short stacking energy: -146.133
Base-Backbone interact. energy: -0.121
local terms energy: -150.175284
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -43.573
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -498.995759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.995759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.454178 (E_RNA)
where:
Base-Base interactions energy: -364.103
where: short stacking energy: -144.643
Base-Backbone interact. energy: -0.020
local terms energy: -136.330833
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -39.216
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -488.097237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.097237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.191774 (E_RNA)
where:
Base-Base interactions energy: -346.140
where: short stacking energy: -136.297
Base-Backbone interact. energy: -0.489
local terms energy: -141.563300
where:
bonds (distance) C4'-P energy: -20.585
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -40.149
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -435.823304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.823304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.072564 (E_RNA)
where:
Base-Base interactions energy: -311.221
where: short stacking energy: -124.907
Base-Backbone interact. energy: -1.084
local terms energy: -127.084963
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -34.832
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -399.016595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.016595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.196665 (E_RNA)
where:
Base-Base interactions energy: -294.629
where: short stacking energy: -106.406
Base-Backbone interact. energy: -0.342
local terms energy: -117.224943
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -26.404
Dist. restrs. and SS energy: 13.180 (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: 452
Temperature: 1.285714
Total energy: -418.896106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.896106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.493307 (E_RNA)
where:
Base-Base interactions energy: -288.374
where: short stacking energy: -117.381
Base-Backbone interact. energy: -0.124
local terms energy: -130.995297
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -29.879
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: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -353.629791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.629791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.565269 (E_RNA)
where:
Base-Base interactions energy: -244.289
where: short stacking energy: -91.518
Base-Backbone interact. energy: -2.115
local terms energy: -112.936667
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -22.904
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -24.248
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -532.906284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.906284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.032314 (E_RNA)
where:
Base-Base interactions energy: -378.146
where: short stacking energy: -162.189
Base-Backbone interact. energy: -0.155
local terms energy: -155.730719
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -39.373
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -504.212793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.212793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.093213 (E_RNA)
where:
Base-Base interactions energy: -357.646
where: short stacking energy: -151.185
Base-Backbone interact. energy: -0.338
local terms energy: -148.109247
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -25.650
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -44.339
Dist. restrs. and SS energy: 1.880 (S_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: 453
Temperature: 1.028571
Total energy: -491.101985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.101985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.382748 (E_RNA)
where:
Base-Base interactions energy: -344.156
where: short stacking energy: -140.766
Base-Backbone interact. energy: -0.731
local terms energy: -147.495559
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -27.422
tors. eta vs tors. theta energy: -34.513
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -493.433891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.433891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.785700 (E_RNA)
where:
Base-Base interactions energy: -349.890
where: short stacking energy: -144.115
Base-Backbone interact. energy: -0.119
local terms energy: -144.513912
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -37.660
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -437.932953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.932953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.404821 (E_RNA)
where:
Base-Base interactions energy: -317.112
where: short stacking energy: -117.620
Base-Backbone interact. energy: -0.714
local terms energy: -122.579032
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -20.242
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -32.184
Dist. restrs. and SS energy: 2.472 (S_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: 453
Temperature: 1.221429
Total energy: -414.377306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.377306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.854429 (E_RNA)
where:
Base-Base interactions energy: -281.561
where: short stacking energy: -116.490
Base-Backbone interact. energy: -0.076
local terms energy: -133.217593
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -32.080
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -368.399284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.399284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.284969 (E_RNA)
where:
Base-Base interactions energy: -280.220
where: short stacking energy: -91.739
Base-Backbone interact. energy: -1.115
local terms energy: -102.350051
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -22.464
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -22.936
Dist. restrs. and SS energy: 13.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -351.973826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.973826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.988644 (E_RNA)
where:
Base-Base interactions energy: -257.794
where: short stacking energy: -92.180
Base-Backbone interact. energy: -0.394
local terms energy: -96.799914
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -23.632
flat angles P-C4'-P energy: -5.109
tors. eta vs tors. theta energy: -19.317
Dist. restrs. and SS energy: 3.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -520.737480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.737480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.074205 (E_RNA)
where:
Base-Base interactions energy: -372.599
where: short stacking energy: -149.705
Base-Backbone interact. energy: -0.307
local terms energy: -149.169172
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -39.930
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: 2, replica: 2
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -519.882054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.882054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.408067 (E_RNA)
where:
Base-Base interactions energy: -374.527
where: short stacking energy: -152.123
Base-Backbone interact. energy: -0.857
local terms energy: -147.024368
where:
bonds (distance) C4'-P energy: -28.908
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -42.541
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -491.255480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.255480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.569355 (E_RNA)
where:
Base-Base interactions energy: -353.458
where: short stacking energy: -149.005
Base-Backbone interact. energy: -0.225
local terms energy: -138.631562
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -22.851
flat angles C4'-P-C4' energy: -28.851
flat angles P-C4'-P energy: -17.075
tors. eta vs tors. theta energy: -38.512
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -496.688595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.688595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.727053 (E_RNA)
where:
Base-Base interactions energy: -353.841
where: short stacking energy: -140.956
Base-Backbone interact. energy: -0.195
local terms energy: -144.690453
where:
bonds (distance) C4'-P energy: -24.084
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -41.120
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -417.672993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.672993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.280269 (E_RNA)
where:
Base-Base interactions energy: -291.055
where: short stacking energy: -102.025
Base-Backbone interact. energy: -0.785
local terms energy: -126.440224
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -27.724
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -26.471
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -373.037355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.037355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.612578 (E_RNA)
where:
Base-Base interactions energy: -266.782
where: short stacking energy: -116.643
Base-Backbone interact. energy: -0.143
local terms energy: -110.687976
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -8.249
tors. eta vs tors. theta energy: -26.687
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -360.960842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.960842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.368050 (E_RNA)
where:
Base-Base interactions energy: -257.566
where: short stacking energy: -105.427
Base-Backbone interact. energy: -0.756
local terms energy: -108.045865
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -18.798
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -364.827209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.860306 (E_RNA)
where:
Base-Base interactions energy: -273.441
where: short stacking energy: -102.445
Base-Backbone interact. energy: 1.157
local terms energy: -101.576031
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -25.206
flat angles C4'-P-C4' energy: -25.694
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -23.199
Dist. restrs. and SS energy: 9.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -528.272122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.272122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.512292 (E_RNA)
where:
Base-Base interactions energy: -377.046
where: short stacking energy: -159.550
Base-Backbone interact. energy: -0.682
local terms energy: -151.784738
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -44.456
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: 2, replica: 2
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -515.218660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.218660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.358709 (E_RNA)
where:
Base-Base interactions energy: -369.628
where: short stacking energy: -152.674
Base-Backbone interact. energy: -0.045
local terms energy: -147.685741
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -26.902
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -43.417
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: 3, replica: 3
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -504.393178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.393178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.675862 (E_RNA)
where:
Base-Base interactions energy: -360.856
where: short stacking energy: -154.333
Base-Backbone interact. energy: -0.070
local terms energy: -146.018526
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -41.925
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -493.701324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.701324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.647748 (E_RNA)
where:
Base-Base interactions energy: -351.220
where: short stacking energy: -148.057
Base-Backbone interact. energy: -0.050
local terms energy: -143.376809
where:
bonds (distance) C4'-P energy: -24.981
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -40.882
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -408.506691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.506691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.811174 (E_RNA)
where:
Base-Base interactions energy: -287.203
where: short stacking energy: -113.363
Base-Backbone interact. energy: 0.528
local terms energy: -126.300585
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -26.130
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -28.718
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -406.006335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.107661 (E_RNA)
where:
Base-Base interactions energy: -291.451
where: short stacking energy: -112.622
Base-Backbone interact. energy: -0.266
local terms energy: -114.391003
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -27.470
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -28.420
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: 7, replica: 5
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -384.995794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.995794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.506686 (E_RNA)
where:
Base-Base interactions energy: -280.795
where: short stacking energy: -113.988
Base-Backbone interact. energy: -0.158
local terms energy: -110.554333
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -25.634
flat angles P-C4'-P energy: -9.896
tors. eta vs tors. theta energy: -27.751
Dist. restrs. and SS energy: 6.511 (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: 7
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -363.410915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.410915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.335698 (E_RNA)
where:
Base-Base interactions energy: -267.845
where: short stacking energy: -95.300
Base-Backbone interact. energy: -1.284
local terms energy: -104.537901
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -22.669
flat angles C4'-P-C4' energy: -18.944
flat angles P-C4'-P energy: -10.851
tors. eta vs tors. theta energy: -24.046
Dist. restrs. and SS energy: 9.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -510.486359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.486359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.266293 (E_RNA)
where:
Base-Base interactions energy: -364.121
where: short stacking energy: -158.808
Base-Backbone interact. energy: -0.296
local terms energy: -147.848599
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -519.482902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.482902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.827067 (E_RNA)
where:
Base-Base interactions energy: -362.474
where: short stacking energy: -155.589
Base-Backbone interact. energy: -0.039
local terms energy: -158.313537
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 1.344 (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: 456
Temperature: 1.028571
Total energy: -502.043875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.043875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.545102 (E_RNA)
where:
Base-Base interactions energy: -354.887
where: short stacking energy: -139.174
Base-Backbone interact. energy: -0.004
local terms energy: -149.654982
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -42.048
Dist. restrs. and SS energy: 2.501 (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: 3
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -499.376067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.481471 (E_RNA)
where:
Base-Base interactions energy: -363.968
where: short stacking energy: -158.314
Base-Backbone interact. energy: -0.035
local terms energy: -137.021902
where:
bonds (distance) C4'-P energy: -16.949
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -416.443903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.443903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.278617 (E_RNA)
where:
Base-Base interactions energy: -300.026
where: short stacking energy: -125.130
Base-Backbone interact. energy: -0.269
local terms energy: -117.983660
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -15.023
tors. eta vs tors. theta energy: -34.096
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. 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: -410.487009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.204197 (E_RNA)
where:
Base-Base interactions energy: -288.029
where: short stacking energy: -103.962
Base-Backbone interact. energy: -0.803
local terms energy: -122.372247
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -19.064
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -27.769
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: 7, replica: 7
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -367.850991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.850991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.398332 (E_RNA)
where:
Base-Base interactions energy: -280.506
where: short stacking energy: -97.182
Base-Backbone interact. energy: -1.188
local terms energy: -93.704671
where:
bonds (distance) C4'-P energy: -15.255
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -23.101
flat angles P-C4'-P energy: -10.777
tors. eta vs tors. theta energy: -19.402
Dist. restrs. and SS energy: 7.547 (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: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -367.960101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.960101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.627867 (E_RNA)
where:
Base-Base interactions energy: -257.898
where: short stacking energy: -108.957
Base-Backbone interact. energy: -1.126
local terms energy: -115.364635
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -24.690
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -24.022
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -523.363340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.363340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.754446 (E_RNA)
where:
Base-Base interactions energy: -372.917
where: short stacking energy: -163.730
Base-Backbone interact. energy: -0.006
local terms energy: -153.218146
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -521.831844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.831844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.139279 (E_RNA)
where:
Base-Base interactions energy: -377.734
where: short stacking energy: -156.812
Base-Backbone interact. energy: 0.343
local terms energy: -145.748378
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -41.335
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: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -503.913626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.913626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.536305 (E_RNA)
where:
Base-Base interactions energy: -355.571
where: short stacking energy: -153.489
Base-Backbone interact. energy: 0.165
local terms energy: -151.130149
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -18.517
tors. eta vs tors. theta energy: -40.540
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -492.017926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.017926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.870556 (E_RNA)
where:
Base-Base interactions energy: -356.674
where: short stacking energy: -151.264
Base-Backbone interact. energy: -0.229
local terms energy: -137.823386
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -21.984
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -41.408
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -424.691566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.691566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.362613 (E_RNA)
where:
Base-Base interactions energy: -292.881
where: short stacking energy: -126.001
Base-Backbone interact. energy: -0.516
local terms energy: -132.965324
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -23.645
tors. eta vs tors. theta energy: -31.848
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -413.917947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.917947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.464891 (E_RNA)
where:
Base-Base interactions energy: -293.989
where: short stacking energy: -116.564
Base-Backbone interact. energy: -0.698
local terms energy: -122.777918
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -21.270
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -35.805
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -376.764840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.764840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.368879 (E_RNA)
where:
Base-Base interactions energy: -286.735
where: short stacking energy: -104.502
Base-Backbone interact. energy: -0.716
local terms energy: -99.477933
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -23.963
flat angles C4'-P-C4' energy: -23.162
flat angles P-C4'-P energy: -10.466
tors. eta vs tors. theta energy: -20.405
Dist. restrs. and SS energy: 9.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -369.027844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.027844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.645957 (E_RNA)
where:
Base-Base interactions energy: -259.993
where: short stacking energy: -111.178
Base-Backbone interact. energy: -0.361
local terms energy: -110.292685
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -22.599
flat angles C4'-P-C4' energy: -22.453
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -22.385
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -522.061699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.061699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.395358 (E_RNA)
where:
Base-Base interactions energy: -360.871
where: short stacking energy: -145.347
Base-Backbone interact. energy: -0.052
local terms energy: -162.472504
where:
bonds (distance) C4'-P energy: -29.643
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -523.202772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.202772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.439610 (E_RNA)
where:
Base-Base interactions energy: -381.143
where: short stacking energy: -169.273
Base-Backbone interact. energy: -0.277
local terms energy: -144.666219
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -47.274
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -502.191860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.191860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.318568 (E_RNA)
where:
Base-Base interactions energy: -353.369
where: short stacking energy: -140.672
Base-Backbone interact. energy: -0.398
local terms energy: -149.551098
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -41.554
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: 4, replica: 3
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -499.384679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.384679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.123707 (E_RNA)
where:
Base-Base interactions energy: -359.547
where: short stacking energy: -147.106
Base-Backbone interact. energy: -0.027
local terms energy: -141.608339
where:
bonds (distance) C4'-P energy: -18.075
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -44.069
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -419.668889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.668889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.062425 (E_RNA)
where:
Base-Base interactions energy: -306.942
where: short stacking energy: -124.893
Base-Backbone interact. energy: -0.433
local terms energy: -117.467806
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -16.001
tors. eta vs tors. theta energy: -30.291
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -398.342783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.342783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.966595 (E_RNA)
where:
Base-Base interactions energy: -280.783
where: short stacking energy: -114.891
Base-Backbone interact. energy: -0.253
local terms energy: -120.930919
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -27.009
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -379.020754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.020754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.837065 (E_RNA)
where:
Base-Base interactions energy: -264.850
where: short stacking energy: -114.093
Base-Backbone interact. energy: -0.798
local terms energy: -115.188915
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -5.775
tors. eta vs tors. theta energy: -30.254
Dist. restrs. and SS energy: 1.816 (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: 7
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -367.715851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.715851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.799369 (E_RNA)
where:
Base-Base interactions energy: -287.301
where: short stacking energy: -99.105
Base-Backbone interact. energy: 0.675
local terms energy: -92.674870
where:
bonds (distance) C4'-P energy: -19.834
bonds (distance) P-C4' energy: -15.209
flat angles C4'-P-C4' energy: -18.746
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -26.902
Dist. restrs. and SS energy: 9.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -529.750716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.750716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.328655 (E_RNA)
where:
Base-Base interactions energy: -376.719
where: short stacking energy: -162.982
Base-Backbone interact. energy: 1.702
local terms energy: -156.311671
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -46.284
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: 2, replica: 6
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -500.147216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.147216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.463758 (E_RNA)
where:
Base-Base interactions energy: -360.194
where: short stacking energy: -139.904
Base-Backbone interact. energy: -0.239
local terms energy: -141.030281
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -23.129
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -40.646
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -512.912585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.912585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.739101 (E_RNA)
where:
Base-Base interactions energy: -375.600
where: short stacking energy: -156.486
Base-Backbone interact. energy: -0.025
local terms energy: -140.113728
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -44.874
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -500.645099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.645099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.869354 (E_RNA)
where:
Base-Base interactions energy: -351.901
where: short stacking energy: -149.026
Base-Backbone interact. energy: -0.161
local terms energy: -149.619506
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -44.496
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -422.709476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.389189 (E_RNA)
where:
Base-Base interactions energy: -302.388
where: short stacking energy: -114.642
Base-Backbone interact. energy: -0.760
local terms energy: -122.241416
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -13.937
tors. eta vs tors. theta energy: -32.731
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -403.531307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.531307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.001767 (E_RNA)
where:
Base-Base interactions energy: -299.411
where: short stacking energy: -123.408
Base-Backbone interact. energy: -0.952
local terms energy: -103.638716
where:
bonds (distance) C4'-P energy: -20.658
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -22.536
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -24.156
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -390.723283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.723283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.255440 (E_RNA)
where:
Base-Base interactions energy: -285.344
where: short stacking energy: -117.394
Base-Backbone interact. energy: -0.851
local terms energy: -106.060504
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -21.533
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: 8, replica: 7
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -380.829537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.829537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.106865 (E_RNA)
where:
Base-Base interactions energy: -286.456
where: short stacking energy: -103.233
Base-Backbone interact. energy: -0.471
local terms energy: -105.189129
where:
bonds (distance) C4'-P energy: -22.618
bonds (distance) P-C4' energy: -19.128
flat angles C4'-P-C4' energy: -20.256
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -25.050
Dist. restrs. and SS energy: 10.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -530.580440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.580440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.687250 (E_RNA)
where:
Base-Base interactions energy: -378.264
where: short stacking energy: -161.249
Base-Backbone interact. energy: 0.476
local terms energy: -153.898716
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -33.524
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 1.107 (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: 6
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -511.512423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.512423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.751040 (E_RNA)
where:
Base-Base interactions energy: -378.756
where: short stacking energy: -155.473
Base-Backbone interact. energy: -0.074
local terms energy: -133.921631
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -24.116
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -38.774
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: 3
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -509.958145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.958145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.527717 (E_RNA)
where:
Base-Base interactions energy: -358.503
where: short stacking energy: -145.454
Base-Backbone interact. energy: -0.033
local terms energy: -151.991401
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -42.880
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: 4, replica: 2
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -508.541225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.541225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.713164 (E_RNA)
where:
Base-Base interactions energy: -368.386
where: short stacking energy: -150.620
Base-Backbone interact. energy: -0.103
local terms energy: -142.223828
where:
bonds (distance) C4'-P energy: -20.400
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -46.655
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: 5, replica: 8
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -434.079769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.079769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.223627 (E_RNA)
where:
Base-Base interactions energy: -299.763
where: short stacking energy: -124.060
Base-Backbone interact. energy: -0.572
local terms energy: -133.888449
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -25.216
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -31.384
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -398.318084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.318084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.514303 (E_RNA)
where:
Base-Base interactions energy: -285.897
where: short stacking energy: -119.644
Base-Backbone interact. energy: -0.013
local terms energy: -116.604750
where:
bonds (distance) C4'-P energy: -18.294
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -13.288
tors. eta vs tors. theta energy: -29.953
Dist. restrs. and SS energy: 4.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -371.105867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.105867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.454243 (E_RNA)
where:
Base-Base interactions energy: -272.971
where: short stacking energy: -95.152
Base-Backbone interact. energy: -0.685
local terms energy: -111.798670
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -25.272
flat angles C4'-P-C4' energy: -22.844
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -24.892
Dist. restrs. and SS energy: 14.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -358.957562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.957562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.244877 (E_RNA)
where:
Base-Base interactions energy: -246.823
where: short stacking energy: -92.312
Base-Backbone interact. energy: 0.113
local terms energy: -118.036729
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -19.728
Dist. restrs. and SS energy: 5.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -532.091422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.091422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.355831 (E_RNA)
where:
Base-Base interactions energy: -383.063
where: short stacking energy: -157.905
Base-Backbone interact. energy: -0.632
local terms energy: -149.660712
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -42.100
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -512.432365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.432365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.985122 (E_RNA)
where:
Base-Base interactions energy: -363.663
where: short stacking energy: -144.454
Base-Backbone interact. energy: -0.085
local terms energy: -149.236873
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -43.300
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -512.331688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.331688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.025777 (E_RNA)
where:
Base-Base interactions energy: -373.807
where: short stacking energy: -155.626
Base-Backbone interact. energy: -0.099
local terms energy: -140.119599
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -20.104
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -38.670
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -503.600088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.600088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.579634 (E_RNA)
where:
Base-Base interactions energy: -349.499
where: short stacking energy: -151.240
Base-Backbone interact. energy: -0.536
local terms energy: -154.544742
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -50.362
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -455.475258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.475258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.644780 (E_RNA)
where:
Base-Base interactions energy: -322.477
where: short stacking energy: -127.200
Base-Backbone interact. energy: -0.114
local terms energy: -133.053276
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -26.565
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -38.566
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: 4
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -404.983626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.983626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.667913 (E_RNA)
where:
Base-Base interactions energy: -288.016
where: short stacking energy: -114.352
Base-Backbone interact. energy: -0.479
local terms energy: -118.172723
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -20.056
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -33.737
Dist. restrs. and SS energy: 1.684 (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: 7
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -372.455396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.455396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.290465 (E_RNA)
where:
Base-Base interactions energy: -278.407
where: short stacking energy: -106.719
Base-Backbone interact. energy: 0.759
local terms energy: -105.641898
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -18.913
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -22.600
Dist. restrs. and SS energy: 10.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -358.885305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.885305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.176772 (E_RNA)
where:
Base-Base interactions energy: -248.710
where: short stacking energy: -92.597
Base-Backbone interact. energy: -0.428
local terms energy: -117.574748
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -18.641
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -526.498297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.890028 (E_RNA)
where:
Base-Base interactions energy: -377.393
where: short stacking energy: -158.506
Base-Backbone interact. energy: -0.295
local terms energy: -150.202367
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -518.128381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.128381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.611909 (E_RNA)
where:
Base-Base interactions energy: -356.348
where: short stacking energy: -153.745
Base-Backbone interact. energy: -0.096
local terms energy: -162.167655
where:
bonds (distance) C4'-P energy: -34.796
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -45.250
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -503.998561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.998561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.010860 (E_RNA)
where:
Base-Base interactions energy: -363.384
where: short stacking energy: -154.722
Base-Backbone interact. energy: -0.428
local terms energy: -141.198994
where:
bonds (distance) C4'-P energy: -15.149
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -48.605
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: 6
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -505.983533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.983533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.895785 (E_RNA)
where:
Base-Base interactions energy: -366.704
where: short stacking energy: -157.017
Base-Backbone interact. energy: -0.004
local terms energy: -141.188015
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -41.774
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: 8
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -465.612377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.612377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.896177 (E_RNA)
where:
Base-Base interactions energy: -328.504
where: short stacking energy: -139.501
Base-Backbone interact. energy: -0.181
local terms energy: -137.210545
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -24.079
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -38.381
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: 462
Temperature: 1.221429
Total energy: -401.931443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.931443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.526468 (E_RNA)
where:
Base-Base interactions energy: -284.880
where: short stacking energy: -113.551
Base-Backbone interact. energy: -0.394
local terms energy: -117.252858
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -25.004
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -30.605
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: 7
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -387.535412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.535412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.434763 (E_RNA)
where:
Base-Base interactions energy: -282.282
where: short stacking energy: -105.869
Base-Backbone interact. energy: 2.630
local terms energy: -120.782609
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -27.013
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -24.882
Dist. restrs. and SS energy: 12.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -356.150621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.150621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.069397 (E_RNA)
where:
Base-Base interactions energy: -258.473
where: short stacking energy: -94.943
Base-Backbone interact. energy: -0.878
local terms energy: -106.449403
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -20.316
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -17.487
Dist. restrs. and SS energy: 7.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -526.958998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.958998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.569984 (E_RNA)
where:
Base-Base interactions energy: -374.008
where: short stacking energy: -155.686
Base-Backbone interact. energy: -0.003
local terms energy: -154.559072
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -27.731
flat angles P-C4'-P energy: -27.213
tors. eta vs tors. theta energy: -44.831
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -513.814521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.814521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.107561 (E_RNA)
where:
Base-Base interactions energy: -361.898
where: short stacking energy: -158.235
Base-Backbone interact. energy: -0.030
local terms energy: -152.394061
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -42.143
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -510.559493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.559493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.514919 (E_RNA)
where:
Base-Base interactions energy: -366.696
where: short stacking energy: -160.992
Base-Backbone interact. energy: -0.181
local terms energy: -145.638176
where:
bonds (distance) C4'-P energy: -20.786
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -47.569
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -505.985527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.985527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.969455 (E_RNA)
where:
Base-Base interactions energy: -358.640
where: short stacking energy: -157.735
Base-Backbone interact. energy: -0.045
local terms energy: -149.284035
where:
bonds (distance) C4'-P energy: -25.517
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -27.745
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -45.188
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: 5, replica: 8
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -462.252125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.252125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.611105 (E_RNA)
where:
Base-Base interactions energy: -328.164
where: short stacking energy: -128.484
Base-Backbone interact. energy: 0.863
local terms energy: -135.310076
where:
bonds (distance) C4'-P energy: -20.094
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -37.241
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -401.991371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.991371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.222823 (E_RNA)
where:
Base-Base interactions energy: -289.664
where: short stacking energy: -109.345
Base-Backbone interact. energy: -1.271
local terms energy: -113.287871
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -25.165
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -20.313
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -405.214975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.214975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.199177 (E_RNA)
where:
Base-Base interactions energy: -295.581
where: short stacking energy: -110.613
Base-Backbone interact. energy: 0.468
local terms energy: -122.086281
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -23.429
Dist. restrs. and SS energy: 11.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -363.262071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.262071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.973706 (E_RNA)
where:
Base-Base interactions energy: -255.427
where: short stacking energy: -92.949
Base-Backbone interact. energy: -0.337
local terms energy: -111.210155
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -24.158
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -20.791
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -512.911883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.911883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.326469 (E_RNA)
where:
Base-Base interactions energy: -359.620
where: short stacking energy: -154.604
Base-Backbone interact. energy: -0.026
local terms energy: -153.680657
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -22.610
flat angles C4'-P-C4' energy: -35.040
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -42.194
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -512.353673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.353673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.952777 (E_RNA)
where:
Base-Base interactions energy: -354.032
where: short stacking energy: -154.367
Base-Backbone interact. energy: -0.011
local terms energy: -159.909715
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -33.989
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -500.789995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.789995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.179194 (E_RNA)
where:
Base-Base interactions energy: -370.382
where: short stacking energy: -148.706
Base-Backbone interact. energy: -0.006
local terms energy: -131.791444
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -15.148
tors. eta vs tors. theta energy: -44.890
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: 4, replica: 2
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -490.372688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.372688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.403916 (E_RNA)
where:
Base-Base interactions energy: -348.753
where: short stacking energy: -140.491
Base-Backbone interact. energy: -0.391
local terms energy: -142.260579
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -40.001
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: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -418.207574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.207574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.198647 (E_RNA)
where:
Base-Base interactions energy: -294.676
where: short stacking energy: -100.611
Base-Backbone interact. energy: -0.465
local terms energy: -124.218158
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -25.149
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -445.880805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.880805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.126559 (E_RNA)
where:
Base-Base interactions energy: -317.232
where: short stacking energy: -131.110
Base-Backbone interact. energy: -0.271
local terms energy: -128.623688
where:
bonds (distance) C4'-P energy: -19.656
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -19.062
tors. eta vs tors. theta energy: -33.905
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -377.306557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.306557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.864861 (E_RNA)
where:
Base-Base interactions energy: -281.080
where: short stacking energy: -103.738
Base-Backbone interact. energy: -0.745
local terms energy: -114.040435
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -26.218
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -27.856
Dist. restrs. and SS energy: 18.558 (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: 5
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -357.123266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.123266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.777043 (E_RNA)
where:
Base-Base interactions energy: -253.887
where: short stacking energy: -97.685
Base-Backbone interact. energy: -0.173
local terms energy: -110.717301
where:
bonds (distance) C4'-P energy: -19.006
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -24.463
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -27.471
Dist. restrs. and SS energy: 7.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -516.658106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.658106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.779967 (E_RNA)
where:
Base-Base interactions energy: -367.514
where: short stacking energy: -155.818
Base-Backbone interact. energy: -0.621
local terms energy: -149.595886
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -46.125
Dist. restrs. and SS energy: 0.122 (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: 465
Temperature: 0.964286
Total energy: -516.990531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.990531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.020210 (E_RNA)
where:
Base-Base interactions energy: -371.910
where: short stacking energy: -157.267
Base-Backbone interact. energy: -0.043
local terms energy: -146.067606
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -26.033
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -41.100
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: 3, replica: 6
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -498.313122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.313122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.577894 (E_RNA)
where:
Base-Base interactions energy: -355.355
where: short stacking energy: -139.616
Base-Backbone interact. energy: -0.909
local terms energy: -143.313902
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -26.534
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -40.265
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: 4, replica: 2
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -492.009370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.009370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.711415 (E_RNA)
where:
Base-Base interactions energy: -352.615
where: short stacking energy: -151.573
Base-Backbone interact. energy: -0.015
local terms energy: -141.081386
where:
bonds (distance) C4'-P energy: -20.468
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -44.831
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -404.584348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.584348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.853374 (E_RNA)
where:
Base-Base interactions energy: -281.081
where: short stacking energy: -109.077
Base-Backbone interact. energy: -0.292
local terms energy: -125.480384
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -25.703
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: 6, replica: 8
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -444.449428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.449428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.757264 (E_RNA)
where:
Base-Base interactions energy: -319.851
where: short stacking energy: -128.543
Base-Backbone interact. energy: -0.269
local terms energy: -124.637476
where:
bonds (distance) C4'-P energy: -21.915
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -22.883
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -33.076
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -353.227208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.227208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.364037 (E_RNA)
where:
Base-Base interactions energy: -264.092
where: short stacking energy: -93.981
Base-Backbone interact. energy: -1.470
local terms energy: -92.802119
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -12.335
flat angles C4'-P-C4' energy: -25.605
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -15.211
Dist. restrs. and SS energy: 5.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -346.400076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.400076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.140380 (E_RNA)
where:
Base-Base interactions energy: -240.055
where: short stacking energy: -98.884
Base-Backbone interact. energy: 0.025
local terms energy: -112.110769
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -15.306
tors. eta vs tors. theta energy: -24.712
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -521.981368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.981368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.641251 (E_RNA)
where:
Base-Base interactions energy: -380.050
where: short stacking energy: -156.239
Base-Backbone interact. energy: -0.002
local terms energy: -143.589458
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -43.568
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: 2, replica: 3
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -495.638956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.638956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.773117 (E_RNA)
where:
Base-Base interactions energy: -354.028
where: short stacking energy: -146.911
Base-Backbone interact. energy: -0.015
local terms energy: -142.488028
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -41.049
Dist. restrs. and SS energy: 0.134 (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: 2
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -502.256936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.256936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.516453 (E_RNA)
where:
Base-Base interactions energy: -357.792
where: short stacking energy: -149.931
Base-Backbone interact. energy: -0.228
local terms energy: -145.495767
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -25.840
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -492.027959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.027959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.293620 (E_RNA)
where:
Base-Base interactions energy: -347.551
where: short stacking energy: -146.321
Base-Backbone interact. energy: -0.525
local terms energy: -145.217135
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -24.309
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -43.061
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: 5, replica: 8
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -447.407293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.407293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.471545 (E_RNA)
where:
Base-Base interactions energy: -326.222
where: short stacking energy: -124.838
Base-Backbone interact. energy: -1.134
local terms energy: -120.115107
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -33.475
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -410.856768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.017082 (E_RNA)
where:
Base-Base interactions energy: -283.606
where: short stacking energy: -107.329
Base-Backbone interact. energy: -0.683
local terms energy: -126.728918
where:
bonds (distance) C4'-P energy: -25.566
bonds (distance) P-C4' energy: -21.137
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -28.621
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: 7, replica: 5
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -352.540757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.540757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.623068 (E_RNA)
where:
Base-Base interactions energy: -236.085
where: short stacking energy: -96.763
Base-Backbone interact. energy: -0.621
local terms energy: -119.499320
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -27.091
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -352.863360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.863360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.003978 (E_RNA)
where:
Base-Base interactions energy: -253.455
where: short stacking energy: -85.920
Base-Backbone interact. energy: 0.626
local terms energy: -104.174146
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -18.811
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -523.191383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.191383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.362722 (E_RNA)
where:
Base-Base interactions energy: -371.427
where: short stacking energy: -155.327
Base-Backbone interact. energy: -0.017
local terms energy: -152.919164
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -29.026
flat angles P-C4'-P energy: -23.944
tors. eta vs tors. theta energy: -44.401
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -504.660322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.660322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.018197 (E_RNA)
where:
Base-Base interactions energy: -353.898
where: short stacking energy: -143.553
Base-Backbone interact. energy: -0.002
local terms energy: -151.266051
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -25.908
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -44.937
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -502.036989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.036989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.162752 (E_RNA)
where:
Base-Base interactions energy: -367.344
where: short stacking energy: -156.619
Base-Backbone interact. energy: 0.882
local terms energy: -136.701195
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -46.486
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -463.521659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.521659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.515467 (E_RNA)
where:
Base-Base interactions energy: -332.592
where: short stacking energy: -133.293
Base-Backbone interact. energy: -0.177
local terms energy: -131.746672
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -26.484
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -31.273
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: 6
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -477.114374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.114374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.589753 (E_RNA)
where:
Base-Base interactions energy: -340.166
where: short stacking energy: -141.913
Base-Backbone interact. energy: -0.008
local terms energy: -138.416168
where:
bonds (distance) C4'-P energy: -19.545
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -42.587
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: 6, replica: 4
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -406.570266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.570266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.146967 (E_RNA)
where:
Base-Base interactions energy: -283.266
where: short stacking energy: -110.525
Base-Backbone interact. energy: -1.221
local terms energy: -122.659330
where:
bonds (distance) C4'-P energy: -20.218
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -16.522
tors. eta vs tors. theta energy: -30.235
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -367.518211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.518211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.754995 (E_RNA)
where:
Base-Base interactions energy: -254.022
where: short stacking energy: -100.536
Base-Backbone interact. energy: -0.755
local terms energy: -115.185461
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -27.386
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -319.038915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.252591 (E_RNA)
where:
Base-Base interactions energy: -231.584
where: short stacking energy: -85.277
Base-Backbone interact. energy: -0.477
local terms energy: -95.191230
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -23.966
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -16.953
Dist. restrs. and SS energy: 8.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -504.855046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.855046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.003538 (E_RNA)
where:
Base-Base interactions energy: -358.520
where: short stacking energy: -145.836
Base-Backbone interact. energy: -0.004
local terms energy: -146.479447
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -35.621
flat angles C4'-P-C4' energy: -26.363
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -39.922
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -507.179206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.179206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.419389 (E_RNA)
where:
Base-Base interactions energy: -373.170
where: short stacking energy: -158.162
Base-Backbone interact. energy: -0.049
local terms energy: -135.200109
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -15.668
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -44.733
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: 3, replica: 2
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -508.195725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.195725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.779050 (E_RNA)
where:
Base-Base interactions energy: -359.466
where: short stacking energy: -143.437
Base-Backbone interact. energy: -0.126
local terms energy: -150.186601
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -454.545262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.545262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.294617 (E_RNA)
where:
Base-Base interactions energy: -322.768
where: short stacking energy: -137.462
Base-Backbone interact. energy: -1.710
local terms energy: -131.816803
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -32.872
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -477.645276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.645276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.889420 (E_RNA)
where:
Base-Base interactions energy: -349.070
where: short stacking energy: -143.514
Base-Backbone interact. energy: -0.030
local terms energy: -130.789268
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -23.072
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -17.414
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -406.895225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.895225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.313762 (E_RNA)
where:
Base-Base interactions energy: -286.928
where: short stacking energy: -112.900
Base-Backbone interact. energy: -0.902
local terms energy: -120.484371
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -29.876
flat angles P-C4'-P energy: -15.217
tors. eta vs tors. theta energy: -25.615
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: 7, replica: 5
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -378.982188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.982188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.996794 (E_RNA)
where:
Base-Base interactions energy: -261.511
where: short stacking energy: -102.044
Base-Backbone interact. energy: -0.671
local terms energy: -117.815214
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -22.394
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -27.927
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -333.343995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.343995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.181754 (E_RNA)
where:
Base-Base interactions energy: -249.439
where: short stacking energy: -95.818
Base-Backbone interact. energy: -0.825
local terms energy: -90.916922
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -18.103
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -18.326
Dist. restrs. and SS energy: 7.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -503.532181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.532181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.604067 (E_RNA)
where:
Base-Base interactions energy: -352.139
where: short stacking energy: -150.241
Base-Backbone interact. energy: -0.202
local terms energy: -151.263124
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -40.118
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -516.281434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.281434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.933938 (E_RNA)
where:
Base-Base interactions energy: -373.117
where: short stacking energy: -157.830
Base-Backbone interact. energy: 0.936
local terms energy: -145.803817
where:
bonds (distance) C4'-P energy: -19.470
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -501.957988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.957988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.216587 (E_RNA)
where:
Base-Base interactions energy: -364.322
where: short stacking energy: -152.026
Base-Backbone interact. energy: -0.046
local terms energy: -138.848456
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -37.782
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: 4, replica: 6
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -491.540068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.540068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.695784 (E_RNA)
where:
Base-Base interactions energy: -366.610
where: short stacking energy: -151.746
Base-Backbone interact. energy: -0.001
local terms energy: -126.085034
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -43.088
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -461.919809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.919809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.533138 (E_RNA)
where:
Base-Base interactions energy: -335.058
where: short stacking energy: -132.681
Base-Backbone interact. energy: 3.171
local terms energy: -132.646693
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -36.264
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -402.926825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.926825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.307781 (E_RNA)
where:
Base-Base interactions energy: -294.049
where: short stacking energy: -114.056
Base-Backbone interact. energy: -0.814
local terms energy: -111.065276
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -14.802
tors. eta vs tors. theta energy: -26.811
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -380.163414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.163414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.923552 (E_RNA)
where:
Base-Base interactions energy: -263.327
where: short stacking energy: -106.388
Base-Backbone interact. energy: -0.376
local terms energy: -119.330302
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -16.214
tors. eta vs tors. theta energy: -28.283
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -324.033141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.033141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.777842 (E_RNA)
where:
Base-Base interactions energy: -232.697
where: short stacking energy: -95.151
Base-Backbone interact. energy: -0.720
local terms energy: -98.361300
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -18.122
Dist. restrs. and SS energy: 7.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -527.298696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.298696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.204499 (E_RNA)
where:
Base-Base interactions energy: -381.694
where: short stacking energy: -157.887
Base-Backbone interact. energy: -0.030
local terms energy: -147.480450
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -485.842372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.842372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.928790 (E_RNA)
where:
Base-Base interactions energy: -347.753
where: short stacking energy: -140.989
Base-Backbone interact. energy: -0.020
local terms energy: -138.156159
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -34.644
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: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -504.459172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.459172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.221047 (E_RNA)
where:
Base-Base interactions energy: -359.340
where: short stacking energy: -142.380
Base-Backbone interact. energy: -0.044
local terms energy: -146.837126
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -24.599
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -44.339
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: 4, replica: 1
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -497.108577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.108577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.182513 (E_RNA)
where:
Base-Base interactions energy: -355.439
where: short stacking energy: -147.938
Base-Backbone interact. energy: -0.096
local terms energy: -143.647129
where:
bonds (distance) C4'-P energy: -25.873
bonds (distance) P-C4' energy: -22.515
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -43.690
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -461.084741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.084741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.425306 (E_RNA)
where:
Base-Base interactions energy: -327.184
where: short stacking energy: -131.469
Base-Backbone interact. energy: 0.032
local terms energy: -136.274256
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -36.792
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -418.895876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.895876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.641620 (E_RNA)
where:
Base-Base interactions energy: -308.246
where: short stacking energy: -119.258
Base-Backbone interact. energy: -0.110
local terms energy: -115.285805
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -26.564
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -28.927
Dist. restrs. and SS energy: 4.746 (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: 5
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -355.877532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.877532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.922957 (E_RNA)
where:
Base-Base interactions energy: -245.506
where: short stacking energy: -91.676
Base-Backbone interact. energy: -0.392
local terms energy: -115.042058
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -25.054
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -16.696
Dist. restrs. and SS energy: 5.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -324.515943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.515943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.940089 (E_RNA)
where:
Base-Base interactions energy: -252.916
where: short stacking energy: -99.421
Base-Backbone interact. energy: -1.126
local terms energy: -81.897422
where:
bonds (distance) C4'-P energy: -8.105
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -21.504
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -18.824
Dist. restrs. and SS energy: 11.424 (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: 2
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -533.161838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.161838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.575938 (E_RNA)
where:
Base-Base interactions energy: -385.699
where: short stacking energy: -160.346
Base-Backbone interact. energy: -0.030
local terms energy: -148.847183
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -17.337
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -511.664982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.664982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.724666 (E_RNA)
where:
Base-Base interactions energy: -367.484
where: short stacking energy: -158.385
Base-Backbone interact. energy: -0.290
local terms energy: -144.950377
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -43.285
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: 3, replica: 3
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -485.186969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.186969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.633973 (E_RNA)
where:
Base-Base interactions energy: -339.164
where: short stacking energy: -142.185
Base-Backbone interact. energy: -0.631
local terms energy: -145.839389
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -26.216
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -42.582
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -490.042105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.042105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.178434 (E_RNA)
where:
Base-Base interactions energy: -360.174
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.047
local terms energy: -130.957078
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -35.717
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -453.509122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.509122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.338991 (E_RNA)
where:
Base-Base interactions energy: -329.382
where: short stacking energy: -127.303
Base-Backbone interact. energy: -0.152
local terms energy: -124.805215
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -22.709
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -37.400
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -396.848285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.848285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.037248 (E_RNA)
where:
Base-Base interactions energy: -279.881
where: short stacking energy: -112.113
Base-Backbone interact. energy: -0.772
local terms energy: -116.384267
where:
bonds (distance) C4'-P energy: -20.870
bonds (distance) P-C4' energy: -22.648
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -23.896
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -354.774461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.774461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.778691 (E_RNA)
where:
Base-Base interactions energy: -231.618
where: short stacking energy: -103.720
Base-Backbone interact. energy: -0.653
local terms energy: -125.825844
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -24.527
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -342.130495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.130495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.992562 (E_RNA)
where:
Base-Base interactions energy: -231.750
where: short stacking energy: -84.295
Base-Backbone interact. energy: -1.307
local terms energy: -117.935289
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -22.549
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -21.058
Dist. restrs. and SS energy: 8.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -530.946799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.946799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.198366 (E_RNA)
where:
Base-Base interactions energy: -384.698
where: short stacking energy: -158.793
Base-Backbone interact. energy: -0.004
local terms energy: -147.929260
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -20.911
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -47.399
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -506.116451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.116451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.134713 (E_RNA)
where:
Base-Base interactions energy: -361.846
where: short stacking energy: -154.655
Base-Backbone interact. energy: -0.810
local terms energy: -144.479014
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -27.343
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -41.568
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: 3, replica: 3
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -489.940961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.940961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.034325 (E_RNA)
where:
Base-Base interactions energy: -350.583
where: short stacking energy: -142.359
Base-Backbone interact. energy: -0.286
local terms energy: -139.164587
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -27.319
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -33.855
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: 1
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -504.864407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.864407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.976497 (E_RNA)
where:
Base-Base interactions energy: -377.994
where: short stacking energy: -153.894
Base-Backbone interact. energy: -0.009
local terms energy: -127.973589
where:
bonds (distance) C4'-P energy: -10.848
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -40.973
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -400.798259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.798259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.155503 (E_RNA)
where:
Base-Base interactions energy: -298.121
where: short stacking energy: -121.674
Base-Backbone interact. energy: -0.189
local terms energy: -108.793779
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -28.817
Dist. restrs. and SS energy: 5.357 (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: 8
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -445.276296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.276296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.670588 (E_RNA)
where:
Base-Base interactions energy: -321.072
where: short stacking energy: -124.579
Base-Backbone interact. energy: -0.435
local terms energy: -125.163041
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -33.624
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: 7, replica: 7
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -355.007599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.007599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.217381 (E_RNA)
where:
Base-Base interactions energy: -251.058
where: short stacking energy: -92.811
Base-Backbone interact. energy: -2.150
local terms energy: -104.008860
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -18.500
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -20.979
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -327.279348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.279348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.207615 (E_RNA)
where:
Base-Base interactions energy: -221.711
where: short stacking energy: -82.473
Base-Backbone interact. energy: -0.669
local terms energy: -110.868604
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -16.282
Dist. restrs. and SS energy: 5.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -534.336095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.336095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.832847 (E_RNA)
where:
Base-Base interactions energy: -379.385
where: short stacking energy: -159.347
Base-Backbone interact. energy: -0.002
local terms energy: -158.025744
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -502.124224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.124224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.248333 (E_RNA)
where:
Base-Base interactions energy: -356.265
where: short stacking energy: -149.678
Base-Backbone interact. energy: -0.014
local terms energy: -145.969096
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -24.204
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -45.570
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: 3
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -480.358111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.358111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.893608 (E_RNA)
where:
Base-Base interactions energy: -356.202
where: short stacking energy: -160.097
Base-Backbone interact. energy: 0.085
local terms energy: -124.776687
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -16.627
tors. eta vs tors. theta energy: -43.304
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -512.155028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.155028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.689225 (E_RNA)
where:
Base-Base interactions energy: -373.513
where: short stacking energy: -158.745
Base-Backbone interact. energy: -0.023
local terms energy: -140.489386
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -41.800
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -415.926073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.926073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.264105 (E_RNA)
where:
Base-Base interactions energy: -305.178
where: short stacking energy: -119.654
Base-Backbone interact. energy: 1.086
local terms energy: -113.171932
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -25.726
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -25.679
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: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -438.109760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.109760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.150047 (E_RNA)
where:
Base-Base interactions energy: -305.702
where: short stacking energy: -122.182
Base-Backbone interact. energy: -0.096
local terms energy: -134.351427
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -30.979
Dist. restrs. and SS energy: 2.040 (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: 7
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -333.100630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.100630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.963663 (E_RNA)
where:
Base-Base interactions energy: -237.680
where: short stacking energy: -85.008
Base-Backbone interact. energy: -0.667
local terms energy: -99.688741
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -24.452
flat angles P-C4'-P energy: -8.944
tors. eta vs tors. theta energy: -17.239
Dist. restrs. and SS energy: 4.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -353.524780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.524780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.336670 (E_RNA)
where:
Base-Base interactions energy: -248.498
where: short stacking energy: -97.944
Base-Backbone interact. energy: -0.730
local terms energy: -108.180231
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -22.026
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -513.695593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.695593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.932666 (E_RNA)
where:
Base-Base interactions energy: -364.573
where: short stacking energy: -157.153
Base-Backbone interact. energy: -0.127
local terms energy: -150.232251
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -44.259
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: 2
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -521.403197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.878462 (E_RNA)
where:
Base-Base interactions energy: -375.118
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.316
local terms energy: -148.444446
where:
bonds (distance) C4'-P energy: -22.834
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -45.812
Dist. restrs. and SS energy: 2.475 (S_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: 474
Temperature: 1.028571
Total energy: -507.027037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.027037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.211489 (E_RNA)
where:
Base-Base interactions energy: -364.412
where: short stacking energy: -158.593
Base-Backbone interact. energy: -0.069
local terms energy: -144.730650
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -43.176
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -484.281202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.281202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.418008 (E_RNA)
where:
Base-Base interactions energy: -344.281
where: short stacking energy: -144.957
Base-Backbone interact. energy: -0.643
local terms energy: -140.397647
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -42.242
Dist. restrs. and SS energy: 0.137 (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: 8
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -434.222364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.222364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.552749 (E_RNA)
where:
Base-Base interactions energy: -324.454
where: short stacking energy: -124.648
Base-Backbone interact. energy: -0.013
local terms energy: -111.085115
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -19.694
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -32.327
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: 4
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -409.818865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.818865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.957424 (E_RNA)
where:
Base-Base interactions energy: -300.065
where: short stacking energy: -119.673
Base-Backbone interact. energy: -0.418
local terms energy: -111.564112
where:
bonds (distance) C4'-P energy: -20.823
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -23.040
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -30.764
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -372.669965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.669965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.512953 (E_RNA)
where:
Base-Base interactions energy: -264.847
where: short stacking energy: -100.289
Base-Backbone interact. energy: -0.402
local terms energy: -111.660437
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -21.472
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -23.707
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -357.335607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.335607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.570358 (E_RNA)
where:
Base-Base interactions energy: -261.837
where: short stacking energy: -95.140
Base-Backbone interact. energy: -0.880
local terms energy: -98.175972
where:
bonds (distance) C4'-P energy: -16.509
bonds (distance) P-C4' energy: -19.994
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -24.727
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -523.550369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.550369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.641991 (E_RNA)
where:
Base-Base interactions energy: -373.118
where: short stacking energy: -155.651
Base-Backbone interact. energy: -0.046
local terms energy: -151.478304
where:
bonds (distance) C4'-P energy: -29.906
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -38.703
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: 2
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -512.840880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.840880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.458481 (E_RNA)
where:
Base-Base interactions energy: -372.486
where: short stacking energy: -143.849
Base-Backbone interact. energy: -0.004
local terms energy: -144.836983
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -43.156
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -510.499466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.499466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.849168 (E_RNA)
where:
Base-Base interactions energy: -369.932
where: short stacking energy: -149.147
Base-Backbone interact. energy: 0.002
local terms energy: -141.918860
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -29.089
flat angles C4'-P-C4' energy: -24.933
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -45.160
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: 4, replica: 3
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -501.026473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.026473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.215903 (E_RNA)
where:
Base-Base interactions energy: -360.654
where: short stacking energy: -147.683
Base-Backbone interact. energy: -0.013
local terms energy: -140.933299
where:
bonds (distance) C4'-P energy: -23.545
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -16.714
tors. eta vs tors. theta energy: -41.146
Dist. restrs. and SS energy: 0.189 (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: 8
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -435.097961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.097961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.530321 (E_RNA)
where:
Base-Base interactions energy: -317.808
where: short stacking energy: -130.301
Base-Backbone interact. energy: -1.134
local terms energy: -116.587866
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -31.779
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -412.351155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.351155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.805244 (E_RNA)
where:
Base-Base interactions energy: -288.956
where: short stacking energy: -104.412
Base-Backbone interact. energy: -0.199
local terms energy: -125.727594
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -24.484
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -356.189771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.590524 (E_RNA)
where:
Base-Base interactions energy: -258.288
where: short stacking energy: -106.591
Base-Backbone interact. energy: -1.389
local terms energy: -101.912835
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -20.541
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -24.340
Dist. restrs. and SS energy: 5.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -349.960310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.960310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.270150 (E_RNA)
where:
Base-Base interactions energy: -256.327
where: short stacking energy: -101.981
Base-Backbone interact. energy: 3.132
local terms energy: -102.652433
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -21.985
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -23.325
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -518.036688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.036688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.488686 (E_RNA)
where:
Base-Base interactions energy: -364.134
where: short stacking energy: -152.832
Base-Backbone interact. energy: -0.003
local terms energy: -157.483154
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -48.442
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -504.567870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.567870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.679750 (E_RNA)
where:
Base-Base interactions energy: -355.344
where: short stacking energy: -144.576
Base-Backbone interact. energy: -0.607
local terms energy: -149.728902
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -40.905
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -498.504284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.504284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.187870 (E_RNA)
where:
Base-Base interactions energy: -366.325
where: short stacking energy: -152.360
Base-Backbone interact. energy: -0.245
local terms energy: -133.617079
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -22.708
flat angles C4'-P-C4' energy: -23.362
flat angles P-C4'-P energy: -17.328
tors. eta vs tors. theta energy: -44.190
Dist. restrs. and SS energy: 1.684 (S_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: -498.395576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.585303 (E_RNA)
where:
Base-Base interactions energy: -345.833
where: short stacking energy: -144.199
Base-Backbone interact. energy: -0.011
local terms energy: -152.758730
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -24.610
tors. eta vs tors. theta energy: -45.563
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -456.324671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.324671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.456639 (E_RNA)
where:
Base-Base interactions energy: -323.116
where: short stacking energy: -136.374
Base-Backbone interact. energy: -0.212
local terms energy: -133.128434
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -24.900
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -35.202
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -392.652911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.652911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.076032 (E_RNA)
where:
Base-Base interactions energy: -286.430
where: short stacking energy: -119.812
Base-Backbone interact. energy: 0.906
local terms energy: -107.552130
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -19.417
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -26.690
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -368.480971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.480971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.830935 (E_RNA)
where:
Base-Base interactions energy: -261.248
where: short stacking energy: -98.654
Base-Backbone interact. energy: -1.047
local terms energy: -109.397028
where:
bonds (distance) C4'-P energy: -18.298
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -24.959
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -357.246082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.246082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.541709 (E_RNA)
where:
Base-Base interactions energy: -265.565
where: short stacking energy: -101.958
Base-Backbone interact. energy: -0.580
local terms energy: -95.829656
where:
bonds (distance) C4'-P energy: -11.881
bonds (distance) P-C4' energy: -17.841
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -17.347
tors. eta vs tors. theta energy: -29.027
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -511.697391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.697391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.793576 (E_RNA)
where:
Base-Base interactions energy: -359.726
where: short stacking energy: -145.209
Base-Backbone interact. energy: -0.563
local terms energy: -153.139477
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -44.931
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -506.058713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.058713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.399292 (E_RNA)
where:
Base-Base interactions energy: -358.881
where: short stacking energy: -145.079
Base-Backbone interact. energy: -0.260
local terms energy: -148.257558
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -29.890
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -41.053
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: 3, replica: 1
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -497.478332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.478332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.021802 (E_RNA)
where:
Base-Base interactions energy: -363.198
where: short stacking energy: -147.179
Base-Backbone interact. energy: -0.057
local terms energy: -135.766922
where:
bonds (distance) C4'-P energy: -21.311
bonds (distance) P-C4' energy: -24.442
flat angles C4'-P-C4' energy: -27.699
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -41.495
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: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -473.467623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.467623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.538717 (E_RNA)
where:
Base-Base interactions energy: -340.390
where: short stacking energy: -136.041
Base-Backbone interact. energy: -0.112
local terms energy: -133.037369
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -15.339
tors. eta vs tors. theta energy: -37.586
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: 5, replica: 3
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -463.373062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.373062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.784500 (E_RNA)
where:
Base-Base interactions energy: -331.186
where: short stacking energy: -136.252
Base-Backbone interact. energy: -0.106
local terms energy: -132.492773
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -35.479
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -398.442857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.442857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.385134 (E_RNA)
where:
Base-Base interactions energy: -292.429
where: short stacking energy: -109.398
Base-Backbone interact. energy: 0.424
local terms energy: -108.802995
where:
bonds (distance) C4'-P energy: -13.213
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -24.883
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -27.608
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -370.119345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.119345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.462592 (E_RNA)
where:
Base-Base interactions energy: -268.296
where: short stacking energy: -100.180
Base-Backbone interact. energy: -1.693
local terms energy: -105.433797
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -22.835
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -19.284
Dist. restrs. and SS energy: 3.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -360.257963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.257963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.994219 (E_RNA)
where:
Base-Base interactions energy: -264.089
where: short stacking energy: -95.924
Base-Backbone interact. energy: -0.724
local terms energy: -99.181394
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -21.815
flat angles C4'-P-C4' energy: -23.191
flat angles P-C4'-P energy: -12.291
tors. eta vs tors. theta energy: -27.773
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: 1, replica: 6
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -491.047708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.047708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.717823 (E_RNA)
where:
Base-Base interactions energy: -349.255
where: short stacking energy: -139.869
Base-Backbone interact. energy: -0.001
local terms energy: -142.462158
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -24.173
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -41.652
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -508.211202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.211202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.064174 (E_RNA)
where:
Base-Base interactions energy: -365.841
where: short stacking energy: -153.117
Base-Backbone interact. energy: -0.170
local terms energy: -145.444729
where:
bonds (distance) C4'-P energy: -29.727
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 2.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -498.600912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.600912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.603999 (E_RNA)
where:
Base-Base interactions energy: -361.221
where: short stacking energy: -147.507
Base-Backbone interact. energy: -0.079
local terms energy: -139.304587
where:
bonds (distance) C4'-P energy: -25.363
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -25.101
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -43.010
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: 4, replica: 8
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -469.857401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.857401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.030362 (E_RNA)
where:
Base-Base interactions energy: -336.893
where: short stacking energy: -139.007
Base-Backbone interact. energy: -0.956
local terms energy: -132.181250
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -21.135
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -36.231
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: 5, replica: 3
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -452.180457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.180457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.537569 (E_RNA)
where:
Base-Base interactions energy: -334.895
where: short stacking energy: -134.624
Base-Backbone interact. energy: -0.242
local terms energy: -117.933354
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -23.681
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -32.771
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -413.714390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.714390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.555362 (E_RNA)
where:
Base-Base interactions energy: -296.901
where: short stacking energy: -114.588
Base-Backbone interact. energy: -0.202
local terms energy: -118.451568
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -24.258
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -24.975
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -380.245176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.245176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.563537 (E_RNA)
where:
Base-Base interactions energy: -273.971
where: short stacking energy: -110.453
Base-Backbone interact. energy: -0.780
local terms energy: -110.135755
where:
bonds (distance) C4'-P energy: -22.661
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -26.018
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -20.860
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -337.287325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.631318 (E_RNA)
where:
Base-Base interactions energy: -246.097
where: short stacking energy: -105.805
Base-Backbone interact. energy: -0.275
local terms energy: -98.612219
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -16.002
flat angles C4'-P-C4' energy: -23.520
flat angles P-C4'-P energy: -15.984
tors. eta vs tors. theta energy: -23.618
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -498.891406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.891406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.555952 (E_RNA)
where:
Base-Base interactions energy: -345.971
where: short stacking energy: -143.385
Base-Backbone interact. energy: -0.454
local terms energy: -154.130662
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -511.439106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.439106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.834058 (E_RNA)
where:
Base-Base interactions energy: -361.314
where: short stacking energy: -154.633
Base-Backbone interact. energy: -0.022
local terms energy: -151.544160
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -44.604
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -494.641960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.641960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.651088 (E_RNA)
where:
Base-Base interactions energy: -352.904
where: short stacking energy: -151.736
Base-Backbone interact. energy: -0.419
local terms energy: -143.327586
where:
bonds (distance) C4'-P energy: -18.216
bonds (distance) P-C4' energy: -24.618
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -45.208
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -470.823976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.823976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.967193 (E_RNA)
where:
Base-Base interactions energy: -334.371
where: short stacking energy: -133.906
Base-Backbone interact. energy: -0.660
local terms energy: -135.935594
where:
bonds (distance) C4'-P energy: -24.453
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -25.452
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -31.926
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: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -455.359807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.359807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.753562 (E_RNA)
where:
Base-Base interactions energy: -327.625
where: short stacking energy: -142.468
Base-Backbone interact. energy: -0.259
local terms energy: -127.869453
where:
bonds (distance) C4'-P energy: -19.962
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -13.284
tors. eta vs tors. theta energy: -38.257
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: 4
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -422.783251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.783251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.214833 (E_RNA)
where:
Base-Base interactions energy: -300.206
where: short stacking energy: -110.092
Base-Backbone interact. energy: -0.693
local terms energy: -124.315772
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -19.395
flat angles C4'-P-C4' energy: -24.201
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -29.007
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -343.150935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.150935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.465739 (E_RNA)
where:
Base-Base interactions energy: -228.612
where: short stacking energy: -89.474
Base-Backbone interact. energy: 0.068
local terms energy: -120.581577
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -22.377
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -20.427
Dist. restrs. and SS energy: 5.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -338.308156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.308156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.613598 (E_RNA)
where:
Base-Base interactions energy: -242.706
where: short stacking energy: -95.666
Base-Backbone interact. energy: -0.630
local terms energy: -103.065162
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -25.307
Dist. restrs. and SS energy: 7.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -515.203441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.203441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.203865 (E_RNA)
where:
Base-Base interactions energy: -358.513
where: short stacking energy: -151.029
Base-Backbone interact. energy: -0.631
local terms energy: -157.059756
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -44.521
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -507.680817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.680817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.020272 (E_RNA)
where:
Base-Base interactions energy: -363.924
where: short stacking energy: -153.238
Base-Backbone interact. energy: -0.162
local terms energy: -145.122934
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -507.801609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.680774 (E_RNA)
where:
Base-Base interactions energy: -361.327
where: short stacking energy: -150.250
Base-Backbone interact. energy: -0.009
local terms energy: -147.344591
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -44.256
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: 4, replica: 3
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -467.768068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.768068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.036311 (E_RNA)
where:
Base-Base interactions energy: -328.362
where: short stacking energy: -134.631
Base-Backbone interact. energy: -0.079
local terms energy: -140.430690
where:
bonds (distance) C4'-P energy: -27.214
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -26.642
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -36.684
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -431.930490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.930490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.925747 (E_RNA)
where:
Base-Base interactions energy: -308.463
where: short stacking energy: -121.166
Base-Backbone interact. energy: -0.375
local terms energy: -124.088134
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -22.118
flat angles C4'-P-C4' energy: -29.930
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -27.797
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -403.821233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.821233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.490750 (E_RNA)
where:
Base-Base interactions energy: -291.113
where: short stacking energy: -124.575
Base-Backbone interact. energy: -0.988
local terms energy: -116.389229
where:
bonds (distance) C4'-P energy: -17.980
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -29.335
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: 480
Temperature: 1.285714
Total energy: -356.046951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.046951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.556819 (E_RNA)
where:
Base-Base interactions energy: -256.936
where: short stacking energy: -95.137
Base-Backbone interact. energy: 2.110
local terms energy: -105.567010
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -24.305
flat angles P-C4'-P energy: -16.761
tors. eta vs tors. theta energy: -19.904
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -293.769018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.769018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.029480 (E_RNA)
where:
Base-Base interactions energy: -203.014
where: short stacking energy: -80.415
Base-Backbone interact. energy: 2.621
local terms energy: -97.636067
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -20.372
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -21.639
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -504.097703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.097703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.992506 (E_RNA)
where:
Base-Base interactions energy: -361.828
where: short stacking energy: -152.467
Base-Backbone interact. energy: -0.491
local terms energy: -142.673494
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -40.374
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -497.642043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.642043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.138918 (E_RNA)
where:
Base-Base interactions energy: -352.071
where: short stacking energy: -146.853
Base-Backbone interact. energy: -0.965
local terms energy: -146.103318
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -42.414
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -494.938665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.938665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.484518 (E_RNA)
where:
Base-Base interactions energy: -351.206
where: short stacking energy: -141.756
Base-Backbone interact. energy: -0.067
local terms energy: -145.211631
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -44.224
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -483.522348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.522348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.752502 (E_RNA)
where:
Base-Base interactions energy: -347.916
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.126
local terms energy: -135.710575
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -38.892
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -446.022103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.022103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.271218 (E_RNA)
where:
Base-Base interactions energy: -327.635
where: short stacking energy: -131.535
Base-Backbone interact. energy: -0.189
local terms energy: -118.446529
where:
bonds (distance) C4'-P energy: -11.505
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -24.195
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -31.284
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -409.635783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.635783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.161366 (E_RNA)
where:
Base-Base interactions energy: -305.271
where: short stacking energy: -125.222
Base-Backbone interact. energy: -0.159
local terms energy: -107.127865
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -19.788
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -29.448
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -349.395103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.395103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.773633 (E_RNA)
where:
Base-Base interactions energy: -244.300
where: short stacking energy: -92.363
Base-Backbone interact. energy: -0.087
local terms energy: -112.937607
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -23.757
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -22.412
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -336.460523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.098020 (E_RNA)
where:
Base-Base interactions energy: -238.343
where: short stacking energy: -83.341
Base-Backbone interact. energy: -2.304
local terms energy: -96.466822
where:
bonds (distance) C4'-P energy: -20.201
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -21.201
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -512.597844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.597844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.038640 (E_RNA)
where:
Base-Base interactions energy: -355.675
where: short stacking energy: -157.660
Base-Backbone interact. energy: -0.025
local terms energy: -158.339240
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -502.532452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.532452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.734853 (E_RNA)
where:
Base-Base interactions energy: -357.713
where: short stacking energy: -156.267
Base-Backbone interact. energy: -0.087
local terms energy: -145.934375
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -41.851
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -473.444409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.444409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.613492 (E_RNA)
where:
Base-Base interactions energy: -336.686
where: short stacking energy: -133.549
Base-Backbone interact. energy: -0.118
local terms energy: -136.809064
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -25.650
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -40.383
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: 2
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -481.550451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.550451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.773201 (E_RNA)
where:
Base-Base interactions energy: -343.182
where: short stacking energy: -139.293
Base-Backbone interact. energy: -0.010
local terms energy: -141.250820
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -23.800
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -16.237
tors. eta vs tors. theta energy: -42.745
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -420.665560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.665560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.175199 (E_RNA)
where:
Base-Base interactions energy: -307.402
where: short stacking energy: -118.165
Base-Backbone interact. energy: -0.653
local terms energy: -113.120228
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -24.387
flat angles P-C4'-P energy: -9.715
tors. eta vs tors. theta energy: -29.241
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -402.031555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.031555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.564471 (E_RNA)
where:
Base-Base interactions energy: -285.292
where: short stacking energy: -106.321
Base-Backbone interact. energy: -0.351
local terms energy: -119.056695
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -24.068
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -354.363456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.363456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.910260 (E_RNA)
where:
Base-Base interactions energy: -247.263
where: short stacking energy: -94.264
Base-Backbone interact. energy: -0.587
local terms energy: -107.060676
where:
bonds (distance) C4'-P energy: -20.020
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -17.541
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: 8, replica: 5
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -367.333709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.333709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.590133 (E_RNA)
where:
Base-Base interactions energy: -262.479
where: short stacking energy: -103.521
Base-Backbone interact. energy: -0.012
local terms energy: -108.099422
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -23.149
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -19.928
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -514.500422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.500422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.378753 (E_RNA)
where:
Base-Base interactions energy: -365.909
where: short stacking energy: -150.777
Base-Backbone interact. energy: -0.016
local terms energy: -150.453957
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -22.785
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -48.170
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: 6
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -497.629573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.629573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.813203 (E_RNA)
where:
Base-Base interactions energy: -347.429
where: short stacking energy: -148.334
Base-Backbone interact. energy: -0.300
local terms energy: -151.083609
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -43.912
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: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -495.329760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.592204 (E_RNA)
where:
Base-Base interactions energy: -349.801
where: short stacking energy: -145.477
Base-Backbone interact. energy: -0.698
local terms energy: -145.212651
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -41.159
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -495.956722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.956722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.171736 (E_RNA)
where:
Base-Base interactions energy: -359.711
where: short stacking energy: -150.293
Base-Backbone interact. energy: -0.124
local terms energy: -138.051565
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -419.208763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.208763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.493912 (E_RNA)
where:
Base-Base interactions energy: -290.540
where: short stacking energy: -113.846
Base-Backbone interact. energy: -0.248
local terms energy: -129.705539
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -28.734
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: 6, replica: 4
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -404.240719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.240719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.049741 (E_RNA)
where:
Base-Base interactions energy: -295.593
where: short stacking energy: -114.568
Base-Backbone interact. energy: -0.357
local terms energy: -112.164331
where:
bonds (distance) C4'-P energy: -21.512
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -14.701
tors. eta vs tors. theta energy: -24.649
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -347.668469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.668469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.408927 (E_RNA)
where:
Base-Base interactions energy: -247.788
where: short stacking energy: -89.014
Base-Backbone interact. energy: -0.925
local terms energy: -99.696180
where:
bonds (distance) C4'-P energy: -23.942
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -24.926
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -19.261
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -344.281085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.281085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.846787 (E_RNA)
where:
Base-Base interactions energy: -269.246
where: short stacking energy: -95.553
Base-Backbone interact. energy: 0.054
local terms energy: -88.385128
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -17.500
flat angles C4'-P-C4' energy: -15.699
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -19.390
Dist. restrs. and SS energy: 11.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -498.914382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.914382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.116006 (E_RNA)
where:
Base-Base interactions energy: -364.325
where: short stacking energy: -153.326
Base-Backbone interact. energy: -0.017
local terms energy: -135.773322
where:
bonds (distance) C4'-P energy: -28.345
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -23.492
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -42.886
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -502.952550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.952550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.540594 (E_RNA)
where:
Base-Base interactions energy: -362.238
where: short stacking energy: -155.540
Base-Backbone interact. energy: -0.424
local terms energy: -142.878385
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -488.603291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.603291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.063935 (E_RNA)
where:
Base-Base interactions energy: -347.323
where: short stacking energy: -142.860
Base-Backbone interact. energy: -0.635
local terms energy: -142.106337
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -26.563
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -39.713
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -482.224875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.421058 (E_RNA)
where:
Base-Base interactions energy: -344.295
where: short stacking energy: -141.507
Base-Backbone interact. energy: -0.618
local terms energy: -138.039689
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -24.616
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -39.902
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -433.898870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.898870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.437818 (E_RNA)
where:
Base-Base interactions energy: -321.235
where: short stacking energy: -129.521
Base-Backbone interact. energy: -1.476
local terms energy: -111.727406
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -24.313
flat angles P-C4'-P energy: -8.473
tors. eta vs tors. theta energy: -30.029
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -419.814919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.814919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.221880 (E_RNA)
where:
Base-Base interactions energy: -305.716
where: short stacking energy: -125.445
Base-Backbone interact. energy: -1.225
local terms energy: -115.280959
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -23.667
flat angles P-C4'-P energy: -17.838
tors. eta vs tors. theta energy: -33.865
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -346.603726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.603726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.262930 (E_RNA)
where:
Base-Base interactions energy: -240.695
where: short stacking energy: -90.185
Base-Backbone interact. energy: -1.455
local terms energy: -110.113347
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -24.274
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -21.974
Dist. restrs. and SS energy: 5.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -359.546855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.546855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.350122 (E_RNA)
where:
Base-Base interactions energy: -259.288
where: short stacking energy: -104.356
Base-Backbone interact. energy: 1.506
local terms energy: -104.803292
where:
bonds (distance) C4'-P energy: -11.159
bonds (distance) P-C4' energy: -29.122
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -23.169
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -494.611274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.455024 (E_RNA)
where:
Base-Base interactions energy: -357.952
where: short stacking energy: -150.156
Base-Backbone interact. energy: -0.002
local terms energy: -138.500639
where:
bonds (distance) C4'-P energy: -18.920
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -39.241
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -495.961851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.961851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.454728 (E_RNA)
where:
Base-Base interactions energy: -359.263
where: short stacking energy: -151.488
Base-Backbone interact. energy: -0.120
local terms energy: -143.928434
where:
bonds (distance) C4'-P energy: -22.158
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -42.444
Dist. restrs. and SS energy: 5.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -489.210467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.210467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.556467 (E_RNA)
where:
Base-Base interactions energy: -357.926
where: short stacking energy: -150.937
Base-Backbone interact. energy: -0.749
local terms energy: -132.881123
where:
bonds (distance) C4'-P energy: -19.346
bonds (distance) P-C4' energy: -25.022
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -47.159
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -477.000410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.000410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.852726 (E_RNA)
where:
Base-Base interactions energy: -338.002
where: short stacking energy: -132.703
Base-Backbone interact. energy: -0.573
local terms energy: -140.473003
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -23.500
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -41.058
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -445.223546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.223546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.693929 (E_RNA)
where:
Base-Base interactions energy: -323.980
where: short stacking energy: -125.567
Base-Backbone interact. energy: 2.172
local terms energy: -123.886159
where:
bonds (distance) C4'-P energy: -26.249
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -25.414
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -32.142
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -450.761611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.761611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.023489 (E_RNA)
where:
Base-Base interactions energy: -328.020
where: short stacking energy: -133.165
Base-Backbone interact. energy: -0.983
local terms energy: -124.020254
where:
bonds (distance) C4'-P energy: -21.158
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -17.696
tors. eta vs tors. theta energy: -33.114
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -347.618000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.618000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.904649 (E_RNA)
where:
Base-Base interactions energy: -257.806
where: short stacking energy: -100.431
Base-Backbone interact. energy: 2.352
local terms energy: -98.450764
where:
bonds (distance) C4'-P energy: -18.624
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -24.931
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -20.920
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -368.489252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.489252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.802346 (E_RNA)
where:
Base-Base interactions energy: -268.307
where: short stacking energy: -104.016
Base-Backbone interact. energy: -0.626
local terms energy: -104.370148
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -20.068
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -15.825
tors. eta vs tors. theta energy: -24.858
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -505.241231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.241231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.341086 (E_RNA)
where:
Base-Base interactions energy: -374.974
where: short stacking energy: -156.480
Base-Backbone interact. energy: -0.100
local terms energy: -137.295925
where:
bonds (distance) C4'-P energy: -30.616
bonds (distance) P-C4' energy: -21.664
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -38.058
Dist. restrs. and SS energy: 5.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -494.678303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.678303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.936965 (E_RNA)
where:
Base-Base interactions energy: -347.448
where: short stacking energy: -144.596
Base-Backbone interact. energy: -0.100
local terms energy: -148.388671
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -38.998
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: 3, replica: 3
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -479.533819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.533819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.237534 (E_RNA)
where:
Base-Base interactions energy: -338.427
where: short stacking energy: -129.315
Base-Backbone interact. energy: -0.203
local terms energy: -141.948777
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -37.650
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -495.875860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.875860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.395756 (E_RNA)
where:
Base-Base interactions energy: -362.941
where: short stacking energy: -153.695
Base-Backbone interact. energy: -0.151
local terms energy: -134.302842
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -43.954
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: 486
Temperature: 1.157143
Total energy: -442.907193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.907193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.400798 (E_RNA)
where:
Base-Base interactions energy: -316.783
where: short stacking energy: -122.215
Base-Backbone interact. energy: -0.674
local terms energy: -125.943449
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -24.823
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -31.940
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -438.709101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.709101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.195383 (E_RNA)
where:
Base-Base interactions energy: -310.172
where: short stacking energy: -133.567
Base-Backbone interact. energy: -0.940
local terms energy: -133.228362
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -21.850
flat angles C4'-P-C4' energy: -26.112
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -36.406
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -356.206142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.206142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.437163 (E_RNA)
where:
Base-Base interactions energy: -245.880
where: short stacking energy: -95.824
Base-Backbone interact. energy: -0.082
local terms energy: -119.156614
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -26.476
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -316.094748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.094748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.532783 (E_RNA)
where:
Base-Base interactions energy: -223.685
where: short stacking energy: -78.409
Base-Backbone interact. energy: -0.026
local terms energy: -97.822028
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -19.061
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -510.353181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.353181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.831939 (E_RNA)
where:
Base-Base interactions energy: -365.953
where: short stacking energy: -156.331
Base-Backbone interact. energy: 0.164
local terms energy: -149.839156
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -38.249
Dist. restrs. and SS energy: 4.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -495.287535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.287535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.658037 (E_RNA)
where:
Base-Base interactions energy: -351.434
where: short stacking energy: -140.852
Base-Backbone interact. energy: -0.169
local terms energy: -144.054824
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -33.363
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -35.996
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -475.194232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.194232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.291969 (E_RNA)
where:
Base-Base interactions energy: -346.705
where: short stacking energy: -143.009
Base-Backbone interact. energy: -0.162
local terms energy: -129.424570
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -23.031
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -14.740
tors. eta vs tors. theta energy: -36.088
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -491.075683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.075683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.889614 (E_RNA)
where:
Base-Base interactions energy: -349.476
where: short stacking energy: -148.129
Base-Backbone interact. energy: -0.546
local terms energy: -142.867712
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -44.060
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -451.991617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.991617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.375750 (E_RNA)
where:
Base-Base interactions energy: -332.704
where: short stacking energy: -128.793
Base-Backbone interact. energy: -0.491
local terms energy: -119.180691
where:
bonds (distance) C4'-P energy: -13.058
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -32.396
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -427.468938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.468938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.198743 (E_RNA)
where:
Base-Base interactions energy: -314.434
where: short stacking energy: -130.465
Base-Backbone interact. energy: 0.933
local terms energy: -117.020294
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -33.504
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -370.967753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.967753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.593549 (E_RNA)
where:
Base-Base interactions energy: -261.814
where: short stacking energy: -104.843
Base-Backbone interact. energy: 0.487
local terms energy: -114.850377
where:
bonds (distance) C4'-P energy: -22.901
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -13.458
tors. eta vs tors. theta energy: -23.193
Dist. restrs. and SS energy: 4.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -302.736247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.736247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.847280 (E_RNA)
where:
Base-Base interactions energy: -219.576
where: short stacking energy: -88.067
Base-Backbone interact. energy: -1.374
local terms energy: -85.897095
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -16.790
Dist. restrs. and SS energy: 4.111 (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: 2
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -505.390552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.687053 (E_RNA)
where:
Base-Base interactions energy: -369.414
where: short stacking energy: -144.555
Base-Backbone interact. energy: -0.169
local terms energy: -142.882339
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -27.391
flat angles P-C4'-P energy: -26.177
tors. eta vs tors. theta energy: -34.977
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -513.603279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.603279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.314255 (E_RNA)
where:
Base-Base interactions energy: -360.344
where: short stacking energy: -142.920
Base-Backbone interact. energy: -0.136
local terms energy: -154.647794
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -34.434
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -41.089
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -499.814006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.984014 (E_RNA)
where:
Base-Base interactions energy: -359.521
where: short stacking energy: -147.505
Base-Backbone interact. energy: 0.075
local terms energy: -141.538611
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -43.952
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -462.216557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.216557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.866519 (E_RNA)
where:
Base-Base interactions energy: -337.122
where: short stacking energy: -132.148
Base-Backbone interact. energy: -0.437
local terms energy: -126.307420
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -15.377
tors. eta vs tors. theta energy: -35.012
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: 5, replica: 8
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -450.566580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.566580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.014332 (E_RNA)
where:
Base-Base interactions energy: -321.905
where: short stacking energy: -128.434
Base-Backbone interact. energy: -0.381
local terms energy: -128.728558
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -33.644
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: 6, replica: 4
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -430.336063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.336063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.386755 (E_RNA)
where:
Base-Base interactions energy: -311.770
where: short stacking energy: -111.421
Base-Backbone interact. energy: -1.396
local terms energy: -120.461811
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -27.396
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -32.296
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -369.543862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.543862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.324562 (E_RNA)
where:
Base-Base interactions energy: -266.920
where: short stacking energy: -100.036
Base-Backbone interact. energy: -0.559
local terms energy: -109.543264
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -24.285
Dist. restrs. and SS energy: 6.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -338.175505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.175505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.179061 (E_RNA)
where:
Base-Base interactions energy: -241.751
where: short stacking energy: -103.068
Base-Backbone interact. energy: 2.041
local terms energy: -101.468876
where:
bonds (distance) C4'-P energy: -20.834
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -21.517
flat angles P-C4'-P energy: -14.635
tors. eta vs tors. theta energy: -18.881
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: 1, replica: 2
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -506.165562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.165562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.893960 (E_RNA)
where:
Base-Base interactions energy: -365.774
where: short stacking energy: -144.422
Base-Backbone interact. energy: -0.137
local terms energy: -146.173288
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -39.313
Dist. restrs. and SS energy: 3.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -523.102608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.102608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.582052 (E_RNA)
where:
Base-Base interactions energy: -369.299
where: short stacking energy: -148.737
Base-Backbone interact. energy: -0.180
local terms energy: -155.102330
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -34.043
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -22.495
tors. eta vs tors. theta energy: -44.174
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -499.449081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.449081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.695565 (E_RNA)
where:
Base-Base interactions energy: -360.427
where: short stacking energy: -149.861
Base-Backbone interact. energy: -0.077
local terms energy: -139.191585
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -42.531
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -465.553104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.553104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.188485 (E_RNA)
where:
Base-Base interactions energy: -333.722
where: short stacking energy: -141.287
Base-Backbone interact. energy: -0.065
local terms energy: -133.401202
where:
bonds (distance) C4'-P energy: -20.986
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -25.828
tors. eta vs tors. theta energy: -32.782
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: 5, replica: 8
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -430.756986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.756986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.508702 (E_RNA)
where:
Base-Base interactions energy: -313.236
where: short stacking energy: -123.554
Base-Backbone interact. energy: -0.646
local terms energy: -117.626990
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -33.905
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -430.307631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.307631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.542746 (E_RNA)
where:
Base-Base interactions energy: -311.005
where: short stacking energy: -123.295
Base-Backbone interact. energy: -0.480
local terms energy: -124.140247
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -25.641
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -34.623
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -362.946110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.946110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.773202 (E_RNA)
where:
Base-Base interactions energy: -264.668
where: short stacking energy: -109.065
Base-Backbone interact. energy: -0.502
local terms energy: -99.602646
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -21.478
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -27.551
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: 8, replica: 7
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -357.955837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.955837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.861784 (E_RNA)
where:
Base-Base interactions energy: -254.145
where: short stacking energy: -98.967
Base-Backbone interact. energy: -0.924
local terms energy: -113.792848
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -23.265
Dist. restrs. and SS energy: 10.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -525.003046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.003046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.871011 (E_RNA)
where:
Base-Base interactions energy: -370.959
where: short stacking energy: -159.409
Base-Backbone interact. energy: -0.502
local terms energy: -154.410493
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -29.929
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -43.514
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -495.776851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.776851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.702224 (E_RNA)
where:
Base-Base interactions energy: -361.146
where: short stacking energy: -142.415
Base-Backbone interact. energy: -0.083
local terms energy: -141.045909
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -38.483
Dist. restrs. and SS energy: 5.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -475.874299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.874299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.586642 (E_RNA)
where:
Base-Base interactions energy: -344.725
where: short stacking energy: -138.923
Base-Backbone interact. energy: -0.261
local terms energy: -132.600802
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -23.539
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -33.169
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -491.359139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.359139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.416769 (E_RNA)
where:
Base-Base interactions energy: -351.849
where: short stacking energy: -135.012
Base-Backbone interact. energy: -0.717
local terms energy: -140.024502
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -21.844
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -40.872
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -466.778976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.778976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.377309 (E_RNA)
where:
Base-Base interactions energy: -341.942
where: short stacking energy: -134.967
Base-Backbone interact. energy: 1.310
local terms energy: -128.745118
where:
bonds (distance) C4'-P energy: -22.795
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -24.921
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -36.528
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -406.184764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.184764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.180187 (E_RNA)
where:
Base-Base interactions energy: -289.561
where: short stacking energy: -103.126
Base-Backbone interact. energy: -0.402
local terms energy: -118.216934
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -22.909
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -330.481902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.481902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.292299 (E_RNA)
where:
Base-Base interactions energy: -228.346
where: short stacking energy: -88.356
Base-Backbone interact. energy: -0.756
local terms energy: -106.190284
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -29.291
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -12.619
tors. eta vs tors. theta energy: -20.572
Dist. restrs. and SS energy: 4.810 (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: 5
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -363.457722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.457722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.316348 (E_RNA)
where:
Base-Base interactions energy: -258.725
where: short stacking energy: -99.410
Base-Backbone interact. energy: -0.351
local terms energy: -106.635774
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -23.072
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -26.537
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -511.827070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.827070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.726775 (E_RNA)
where:
Base-Base interactions energy: -365.466
where: short stacking energy: -146.983
Base-Backbone interact. energy: -0.062
local terms energy: -147.199189
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -40.482
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -489.899641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.899641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.381800 (E_RNA)
where:
Base-Base interactions energy: -351.857
where: short stacking energy: -149.380
Base-Backbone interact. energy: -0.461
local terms energy: -139.063607
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -26.321
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -37.679
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -490.457681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.457681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.042261 (E_RNA)
where:
Base-Base interactions energy: -353.819
where: short stacking energy: -144.316
Base-Backbone interact. energy: -0.401
local terms energy: -142.486821
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -25.394
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -41.044
Dist. restrs. and SS energy: 4.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -489.937039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.106367 (E_RNA)
where:
Base-Base interactions energy: -352.017
where: short stacking energy: -146.290
Base-Backbone interact. energy: -0.170
local terms energy: -137.919076
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -481.398068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.398068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.211106 (E_RNA)
where:
Base-Base interactions energy: -350.119
where: short stacking energy: -142.423
Base-Backbone interact. energy: 0.882
local terms energy: -136.854084
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -37.610
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -434.217937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.217937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.372871 (E_RNA)
where:
Base-Base interactions energy: -321.056
where: short stacking energy: -124.773
Base-Backbone interact. energy: -0.466
local terms energy: -112.850713
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -10.265
tors. eta vs tors. theta energy: -31.712
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -339.473520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.473520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.872384 (E_RNA)
where:
Base-Base interactions energy: -234.453
where: short stacking energy: -104.521
Base-Backbone interact. energy: -2.270
local terms energy: -107.149375
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -23.153
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: 8, replica: 5
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -371.380776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.380776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.769777 (E_RNA)
where:
Base-Base interactions energy: -260.062
where: short stacking energy: -95.734
Base-Backbone interact. energy: -0.465
local terms energy: -116.391694
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -22.357
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -19.271
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -513.045491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.045491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.169471 (E_RNA)
where:
Base-Base interactions energy: -370.938
where: short stacking energy: -153.902
Base-Backbone interact. energy: 2.193
local terms energy: -145.424330
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -31.138
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -40.490
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -490.146554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.146554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.260471 (E_RNA)
where:
Base-Base interactions energy: -352.441
where: short stacking energy: -143.926
Base-Backbone interact. energy: -0.730
local terms energy: -138.089060
where:
bonds (distance) C4'-P energy: -23.105
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -25.162
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -39.149
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -501.134429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.134429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.617501 (E_RNA)
where:
Base-Base interactions energy: -361.886
where: short stacking energy: -152.379
Base-Backbone interact. energy: -0.061
local terms energy: -139.768134
where:
bonds (distance) C4'-P energy: -27.939
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -24.401
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -474.867333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.867333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.460077 (E_RNA)
where:
Base-Base interactions energy: -345.903
where: short stacking energy: -152.305
Base-Backbone interact. energy: -0.879
local terms energy: -135.217483
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -21.079
flat angles C4'-P-C4' energy: -28.192
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -37.575
Dist. restrs. and SS energy: 5.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -452.871300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.871300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.239974 (E_RNA)
where:
Base-Base interactions energy: -334.453
where: short stacking energy: -133.540
Base-Backbone interact. energy: -0.597
local terms energy: -118.189554
where:
bonds (distance) C4'-P energy: -16.352
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -23.243
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -33.381
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -460.190121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.190121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.969852 (E_RNA)
where:
Base-Base interactions energy: -335.328
where: short stacking energy: -135.564
Base-Backbone interact. energy: -1.010
local terms energy: -126.632160
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -34.435
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -373.080606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.080606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.022550 (E_RNA)
where:
Base-Base interactions energy: -263.985
where: short stacking energy: -102.157
Base-Backbone interact. energy: -0.225
local terms energy: -113.135876
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -26.104
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -23.072
Dist. restrs. and SS energy: 3.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -347.190209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.190209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.869360 (E_RNA)
where:
Base-Base interactions energy: -250.099
where: short stacking energy: -95.587
Base-Backbone interact. energy: -0.779
local terms energy: -102.991494
where:
bonds (distance) C4'-P energy: -16.530
bonds (distance) P-C4' energy: -26.692
flat angles C4'-P-C4' energy: -24.173
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -18.053
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -525.347881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.347881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.257556 (E_RNA)
where:
Base-Base interactions energy: -380.339
where: short stacking energy: -164.236
Base-Backbone interact. energy: -0.093
local terms energy: -145.825758
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -42.785
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: 2, replica: 6
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -493.812732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.812732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.644571 (E_RNA)
where:
Base-Base interactions energy: -353.235
where: short stacking energy: -141.634
Base-Backbone interact. energy: -1.065
local terms energy: -140.344119
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -18.560
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -39.744
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -507.313347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.313347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.863763 (E_RNA)
where:
Base-Base interactions energy: -361.528
where: short stacking energy: -149.715
Base-Backbone interact. energy: -0.697
local terms energy: -145.638109
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -24.732
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -42.601
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -474.612161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.612161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.084264 (E_RNA)
where:
Base-Base interactions energy: -343.165
where: short stacking energy: -134.060
Base-Backbone interact. energy: -0.423
local terms energy: -139.098157
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -16.513
tors. eta vs tors. theta energy: -38.321
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -447.744593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.744593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.267788 (E_RNA)
where:
Base-Base interactions energy: -317.029
where: short stacking energy: -123.961
Base-Backbone interact. energy: -0.371
local terms energy: -130.867455
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -31.675
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -30.101
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -447.078259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.078259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.102310 (E_RNA)
where:
Base-Base interactions energy: -329.684
where: short stacking energy: -120.903
Base-Backbone interact. energy: 1.120
local terms energy: -120.538693
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -37.493
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -373.163824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.163824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.845272 (E_RNA)
where:
Base-Base interactions energy: -261.217
where: short stacking energy: -108.272
Base-Backbone interact. energy: -0.195
local terms energy: -115.105877
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -23.502
flat angles P-C4'-P energy: -16.207
tors. eta vs tors. theta energy: -27.836
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -329.556705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.954268 (E_RNA)
where:
Base-Base interactions energy: -239.707
where: short stacking energy: -91.997
Base-Backbone interact. energy: -1.498
local terms energy: -94.749040
where:
bonds (distance) C4'-P energy: -24.133
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -18.817
flat angles P-C4'-P energy: -15.801
tors. eta vs tors. theta energy: -17.475
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: 1, replica: 1
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -522.599905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.599905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.868731 (E_RNA)
where:
Base-Base interactions energy: -372.365
where: short stacking energy: -154.405
Base-Backbone interact. energy: -0.081
local terms energy: -151.422960
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -41.068
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -505.755613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.755613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.119686 (E_RNA)
where:
Base-Base interactions energy: -362.672
where: short stacking energy: -149.520
Base-Backbone interact. energy: -0.728
local terms energy: -143.719742
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -39.670
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: 2
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -482.250281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.250281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.566372 (E_RNA)
where:
Base-Base interactions energy: -357.852
where: short stacking energy: -149.645
Base-Backbone interact. energy: -0.033
local terms energy: -133.133814
where:
bonds (distance) C4'-P energy: -25.155
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -19.322
tors. eta vs tors. theta energy: -36.663
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -468.051319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.051319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.198230 (E_RNA)
where:
Base-Base interactions energy: -338.814
where: short stacking energy: -137.425
Base-Backbone interact. energy: -0.181
local terms energy: -133.649819
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -30.982
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -16.442
tors. eta vs tors. theta energy: -37.414
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.446 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -440.910594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.878856 (E_RNA)
where:
Base-Base interactions energy: -328.299
where: short stacking energy: -133.029
Base-Backbone interact. energy: -0.744
local terms energy: -114.836118
where:
bonds (distance) C4'-P energy: -17.280
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -25.618
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -34.748
Dist. restrs. and SS energy: 2.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -440.322176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.322176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.091460 (E_RNA)
where:
Base-Base interactions energy: -316.566
where: short stacking energy: -122.229
Base-Backbone interact. energy: -1.362
local terms energy: -123.163850
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -25.056
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: 7, replica: 5
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -382.873008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.873008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.882639 (E_RNA)
where:
Base-Base interactions energy: -275.190
where: short stacking energy: -104.898
Base-Backbone interact. energy: -0.254
local terms energy: -109.438223
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -8.299
tors. eta vs tors. theta energy: -29.165
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: 8, replica: 7
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -329.571488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.571488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.265016 (E_RNA)
where:
Base-Base interactions energy: -238.656
where: short stacking energy: -82.018
Base-Backbone interact. energy: -1.418
local terms energy: -100.190833
where:
bonds (distance) C4'-P energy: -16.456
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -22.496
flat angles P-C4'-P energy: -13.971
tors. eta vs tors. theta energy: -20.206
Dist. restrs. and SS energy: 10.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -521.119906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.119906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.904557 (E_RNA)
where:
Base-Base interactions energy: -370.043
where: short stacking energy: -153.421
Base-Backbone interact. energy: -0.064
local terms energy: -152.797504
where:
bonds (distance) C4'-P energy: -26.249
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -44.437
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: 2, replica: 2
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -493.106522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.106522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.260970 (E_RNA)
where:
Base-Base interactions energy: -362.489
where: short stacking energy: -141.934
Base-Backbone interact. energy: 1.248
local terms energy: -139.387306
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -16.900
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -40.658
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -490.662044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.662044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.636657 (E_RNA)
where:
Base-Base interactions energy: -360.194
where: short stacking energy: -145.399
Base-Backbone interact. energy: -0.645
local terms energy: -130.798425
where:
bonds (distance) C4'-P energy: -20.020
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -18.596
tors. eta vs tors. theta energy: -39.044
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: 4, replica: 3
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -483.037255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.037255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.246734 (E_RNA)
where:
Base-Base interactions energy: -356.939
where: short stacking energy: -137.720
Base-Backbone interact. energy: 0.239
local terms energy: -126.547223
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -23.271
flat angles C4'-P-C4' energy: -24.896
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -34.357
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -455.555246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.555246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.480197 (E_RNA)
where:
Base-Base interactions energy: -327.990
where: short stacking energy: -133.445
Base-Backbone interact. energy: 2.625
local terms energy: -133.115314
where:
bonds (distance) C4'-P energy: -32.701
bonds (distance) P-C4' energy: -22.084
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -32.820
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -427.515741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.515741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.898008 (E_RNA)
where:
Base-Base interactions energy: -313.624
where: short stacking energy: -114.966
Base-Backbone interact. energy: -0.519
local terms energy: -113.754616
where:
bonds (distance) C4'-P energy: -12.969
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -22.171
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -30.104
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -368.793126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.793126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.799771 (E_RNA)
where:
Base-Base interactions energy: -263.688
where: short stacking energy: -109.282
Base-Backbone interact. energy: -0.272
local terms energy: -110.839423
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -22.969
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -30.394
Dist. restrs. and SS energy: 6.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -331.957309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.957309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.992695 (E_RNA)
where:
Base-Base interactions energy: -244.509
where: short stacking energy: -97.969
Base-Backbone interact. energy: -0.226
local terms energy: -92.403518
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -16.537
flat angles P-C4'-P energy: -11.531
tors. eta vs tors. theta energy: -15.196
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -508.515339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.515339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.763648 (E_RNA)
where:
Base-Base interactions energy: -371.371
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.268
local terms energy: -144.078090
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -41.387
Dist. restrs. and SS energy: 5.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -515.794966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.794966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.419385 (E_RNA)
where:
Base-Base interactions energy: -371.939
where: short stacking energy: -155.782
Base-Backbone interact. energy: -0.052
local terms energy: -145.428826
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -44.365
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -479.209844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.209844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.641184 (E_RNA)
where:
Base-Base interactions energy: -344.653
where: short stacking energy: -138.129
Base-Backbone interact. energy: -0.409
local terms energy: -134.579221
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -39.593
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -467.812074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.812074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.702506 (E_RNA)
where:
Base-Base interactions energy: -333.391
where: short stacking energy: -130.955
Base-Backbone interact. energy: -0.180
local terms energy: -135.130997
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -34.704
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -424.895670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.895670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.952228 (E_RNA)
where:
Base-Base interactions energy: -320.160
where: short stacking energy: -126.553
Base-Backbone interact. energy: -0.951
local terms energy: -103.840940
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -19.372
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -28.253
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -433.001219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.001219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.378500 (E_RNA)
where:
Base-Base interactions energy: -318.706
where: short stacking energy: -132.307
Base-Backbone interact. energy: -0.494
local terms energy: -116.178190
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -22.311
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -32.399
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -356.825911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.825911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.853549 (E_RNA)
where:
Base-Base interactions energy: -248.592
where: short stacking energy: -95.898
Base-Backbone interact. energy: -0.644
local terms energy: -109.988364
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -15.629
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -306.152634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.152634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.069548 (E_RNA)
where:
Base-Base interactions energy: -231.413
where: short stacking energy: -85.110
Base-Backbone interact. energy: -1.001
local terms energy: -83.656070
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -23.663
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -14.569
Dist. restrs. and SS energy: 9.917 (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: 2
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -517.220022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.220022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.743543 (E_RNA)
where:
Base-Base interactions energy: -380.610
where: short stacking energy: -146.119
Base-Backbone interact. energy: -0.189
local terms energy: -142.989905
where:
bonds (distance) C4'-P energy: -18.107
bonds (distance) P-C4' energy: -31.919
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -43.895
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -517.912706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.912706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.052243 (E_RNA)
where:
Base-Base interactions energy: -377.030
where: short stacking energy: -159.273
Base-Backbone interact. energy: -0.062
local terms energy: -141.960221
where:
bonds (distance) C4'-P energy: -24.176
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -25.368
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -42.363
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -488.957711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.957711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.145232 (E_RNA)
where:
Base-Base interactions energy: -343.267
where: short stacking energy: -132.518
Base-Backbone interact. energy: -0.110
local terms energy: -145.768205
where:
bonds (distance) C4'-P energy: -32.018
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -40.671
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -456.718126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.718126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.561313 (E_RNA)
where:
Base-Base interactions energy: -334.191
where: short stacking energy: -137.704
Base-Backbone interact. energy: -0.099
local terms energy: -123.271138
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -25.392
flat angles P-C4'-P energy: -14.205
tors. eta vs tors. theta energy: -34.279
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -422.788730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.788730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.231750 (E_RNA)
where:
Base-Base interactions energy: -295.074
where: short stacking energy: -112.695
Base-Backbone interact. energy: 1.604
local terms energy: -129.762220
where:
bonds (distance) C4'-P energy: -30.386
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -28.203
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -453.859185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.859185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.146857 (E_RNA)
where:
Base-Base interactions energy: -323.079
where: short stacking energy: -133.598
Base-Backbone interact. energy: -1.859
local terms energy: -131.208383
where:
bonds (distance) C4'-P energy: -25.297
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -23.585
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -35.298
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -362.824090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.824090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.076380 (E_RNA)
where:
Base-Base interactions energy: -248.075
where: short stacking energy: -94.049
Base-Backbone interact. energy: -0.426
local terms energy: -116.575567
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -23.959
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -23.326
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: 8, replica: 7
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -321.038763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.038763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.939880 (E_RNA)
where:
Base-Base interactions energy: -218.170
where: short stacking energy: -82.001
Base-Backbone interact. energy: -0.864
local terms energy: -108.905745
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -10.535
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: 1, replica: 1
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -529.109670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.109670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.367591 (E_RNA)
where:
Base-Base interactions energy: -381.553
where: short stacking energy: -158.351
Base-Backbone interact. energy: -0.038
local terms energy: -148.776321
where:
bonds (distance) C4'-P energy: -32.051
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -41.608
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -510.430871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.430871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.405412 (E_RNA)
where:
Base-Base interactions energy: -370.565
where: short stacking energy: -152.328
Base-Backbone interact. energy: -0.677
local terms energy: -145.349900
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -33.076
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -43.459
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -495.481972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.481972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.324090 (E_RNA)
where:
Base-Base interactions energy: -355.446
where: short stacking energy: -143.298
Base-Backbone interact. energy: -0.023
local terms energy: -141.367201
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -38.096
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -470.074149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.074149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.528747 (E_RNA)
where:
Base-Base interactions energy: -338.751
where: short stacking energy: -135.925
Base-Backbone interact. energy: -0.064
local terms energy: -132.713090
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -36.317
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: 5, replica: 8
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -435.156757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.156757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.586149 (E_RNA)
where:
Base-Base interactions energy: -308.892
where: short stacking energy: -112.612
Base-Backbone interact. energy: 1.104
local terms energy: -127.798662
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -29.031
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -435.630582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.319722 (E_RNA)
where:
Base-Base interactions energy: -314.491
where: short stacking energy: -129.837
Base-Backbone interact. energy: -0.637
local terms energy: -122.191647
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -24.256
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -29.450
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -359.109365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.109365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.448459 (E_RNA)
where:
Base-Base interactions energy: -252.174
where: short stacking energy: -102.872
Base-Backbone interact. energy: -0.344
local terms energy: -109.930732
where:
bonds (distance) C4'-P energy: -20.033
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -28.296
Dist. restrs. and SS energy: 3.339 (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: 7
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -342.600568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.600568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.347904 (E_RNA)
where:
Base-Base interactions energy: -246.758
where: short stacking energy: -97.192
Base-Backbone interact. energy: -1.082
local terms energy: -99.508119
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -20.092
flat angles C4'-P-C4' energy: -23.042
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -23.676
Dist. restrs. and SS energy: 4.747 (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: 1
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -523.362490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.362490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.998140 (E_RNA)
where:
Base-Base interactions energy: -370.120
where: short stacking energy: -158.687
Base-Backbone interact. energy: -0.206
local terms energy: -154.672053
where:
bonds (distance) C4'-P energy: -33.003
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -26.825
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -41.668
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -499.338972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.338972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.029647 (E_RNA)
where:
Base-Base interactions energy: -348.514
where: short stacking energy: -149.641
Base-Backbone interact. energy: -0.219
local terms energy: -151.296259
where:
bonds (distance) C4'-P energy: -22.877
bonds (distance) P-C4' energy: -32.309
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -25.374
tors. eta vs tors. theta energy: -41.105
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -502.462238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.359228 (E_RNA)
where:
Base-Base interactions energy: -366.468
where: short stacking energy: -146.589
Base-Backbone interact. energy: -1.121
local terms energy: -140.743181
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -43.890
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -440.554987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.554987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.180743 (E_RNA)
where:
Base-Base interactions energy: -315.727
where: short stacking energy: -117.534
Base-Backbone interact. energy: 0.472
local terms energy: -125.925191
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -30.613
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -448.913376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.913376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.186253 (E_RNA)
where:
Base-Base interactions energy: -321.198
where: short stacking energy: -132.009
Base-Backbone interact. energy: -0.110
local terms energy: -128.878383
where:
bonds (distance) C4'-P energy: -19.201
bonds (distance) P-C4' energy: -31.867
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -32.994
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -408.807081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.807081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.443439 (E_RNA)
where:
Base-Base interactions energy: -303.499
where: short stacking energy: -128.513
Base-Backbone interact. energy: -0.745
local terms energy: -109.445197
where:
bonds (distance) C4'-P energy: -8.063
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -25.785
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -32.307
Dist. restrs. and SS energy: 4.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -349.564470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.564470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.304328 (E_RNA)
where:
Base-Base interactions energy: -249.865
where: short stacking energy: -95.841
Base-Backbone interact. energy: 0.405
local terms energy: -105.844759
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -17.792
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -354.507752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.507752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.804123 (E_RNA)
where:
Base-Base interactions energy: -245.070
where: short stacking energy: -104.718
Base-Backbone interact. energy: 0.563
local terms energy: -115.297349
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -23.458
Dist. restrs. and SS energy: 5.296 (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: 1
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -527.100036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.100036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.925558 (E_RNA)
where:
Base-Base interactions energy: -379.367
where: short stacking energy: -163.425
Base-Backbone interact. energy: -0.017
local terms energy: -148.541718
where:
bonds (distance) C4'-P energy: -29.533
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -492.390102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.390102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.699624 (E_RNA)
where:
Base-Base interactions energy: -353.131
where: short stacking energy: -151.423
Base-Backbone interact. energy: -1.131
local terms energy: -138.587406
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -42.696
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -492.704089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.704089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.184572 (E_RNA)
where:
Base-Base interactions energy: -368.445
where: short stacking energy: -153.701
Base-Backbone interact. energy: -0.131
local terms energy: -131.460571
where:
bonds (distance) C4'-P energy: -20.222
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -37.863
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -455.611539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.611539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.121676 (E_RNA)
where:
Base-Base interactions energy: -324.842
where: short stacking energy: -117.810
Base-Backbone interact. energy: 1.237
local terms energy: -132.516404
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -23.081
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -31.459
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -421.552199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.552199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.892816 (E_RNA)
where:
Base-Base interactions energy: -325.075
where: short stacking energy: -132.417
Base-Backbone interact. energy: 0.592
local terms energy: -108.409464
where:
bonds (distance) C4'-P energy: -19.597
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -27.689
flat angles P-C4'-P energy: -14.019
tors. eta vs tors. theta energy: -27.420
Dist. restrs. and SS energy: 11.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -447.574937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.574937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.504278 (E_RNA)
where:
Base-Base interactions energy: -333.067
where: short stacking energy: -135.345
Base-Backbone interact. energy: 0.856
local terms energy: -117.292967
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -23.242
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -32.223
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -350.632312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.114085 (E_RNA)
where:
Base-Base interactions energy: -243.540
where: short stacking energy: -102.189
Base-Backbone interact. energy: -0.728
local terms energy: -113.846767
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -20.998
Dist. restrs. and SS energy: 7.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -337.041405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.041405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.324329 (E_RNA)
where:
Base-Base interactions energy: -247.844
where: short stacking energy: -100.794
Base-Backbone interact. energy: -0.193
local terms energy: -99.287105
where:
bonds (distance) C4'-P energy: -12.964
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -21.376
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -22.912
Dist. restrs. and SS energy: 10.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -541.457001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.457001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.068875 (E_RNA)
where:
Base-Base interactions energy: -385.742
where: short stacking energy: -163.832
Base-Backbone interact. energy: -0.345
local terms energy: -156.982098
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -45.431
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: 2, replica: 2
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -499.300321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.300321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.178230 (E_RNA)
where:
Base-Base interactions energy: -368.648
where: short stacking energy: -156.205
Base-Backbone interact. energy: -0.275
local terms energy: -138.367914
where:
bonds (distance) C4'-P energy: -26.407
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -16.575
tors. eta vs tors. theta energy: -42.302
Dist. restrs. and SS energy: 4.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -490.574071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.574071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.706711 (E_RNA)
where:
Base-Base interactions energy: -350.923
where: short stacking energy: -145.489
Base-Backbone interact. energy: -0.061
local terms energy: -139.723156
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -39.832
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: 4, replica: 4
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -431.229196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.229196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.052925 (E_RNA)
where:
Base-Base interactions energy: -321.450
where: short stacking energy: -123.548
Base-Backbone interact. energy: -0.115
local terms energy: -114.898878
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -21.406
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -29.641
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -432.001624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.180312 (E_RNA)
where:
Base-Base interactions energy: -303.253
where: short stacking energy: -117.660
Base-Backbone interact. energy: 0.235
local terms energy: -129.162401
where:
bonds (distance) C4'-P energy: -18.211
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -27.535
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -30.252
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -465.143719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.370867 (E_RNA)
where:
Base-Base interactions energy: -338.649
where: short stacking energy: -140.691
Base-Backbone interact. energy: -0.414
local terms energy: -127.307394
where:
bonds (distance) C4'-P energy: -16.444
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -23.413
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -39.674
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: 7, replica: 7
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -335.122789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.122789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.775513 (E_RNA)
where:
Base-Base interactions energy: -238.788
where: short stacking energy: -95.610
Base-Backbone interact. energy: -2.183
local terms energy: -102.804633
where:
bonds (distance) C4'-P energy: -14.016
bonds (distance) P-C4' energy: -22.254
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: -22.029
Dist. restrs. and SS energy: 8.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -342.398126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.398126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.176169 (E_RNA)
where:
Base-Base interactions energy: -241.202
where: short stacking energy: -97.326
Base-Backbone interact. energy: -0.372
local terms energy: -106.602147
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -23.172
flat angles C4'-P-C4' energy: -21.934
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -19.262
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)
replica 2 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 2224993
moves confirmed later: 2412297
all moves confirmed: 4637290
percent of confirmed moves: 5.796613
current total energy: -477.818793
recalc. total energy: -477.818793
replica 1 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1865348
moves confirmed later: 1957534
all moves confirmed: 3822882
percent of confirmed moves: 4.778602
current total energy: -488.887357
recalc. total energy: -488.887357
replica 3 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 2348054
moves confirmed later: 2576738
all moves confirmed: 4924792
percent of confirmed moves: 6.155990
current total energy: -436.131728
recalc. total energy: -436.131728
replica 4 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 2159390
moves confirmed later: 2346574
all moves confirmed: 4505964
percent of confirmed moves: 5.632455
current total energy: -388.476890
recalc. total energy: -388.476890
replica 6 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 2164144
moves confirmed later: 2326927
all moves confirmed: 4491071
percent of confirmed moves: 5.613839
current total energy: -418.419961
recalc. total energy: -418.419961
replica 8 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 2653284
moves confirmed later: 2968075
all moves confirmed: 5621359
percent of confirmed moves: 7.026699
current total energy: -365.752721
recalc. total energy: -365.752721
replica 7 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 2236737
moves confirmed later: 2429385
all moves confirmed: 4666122
percent of confirmed moves: 5.832653
current total energy: -311.293942
recalc. total energy: -311.293942
replica 5 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 2919934
moves confirmed later: 3265271
all moves confirmed: 6185205
percent of confirmed moves: 7.731506
current total energy: -256.695646
recalc. total energy: -256.695646
out arg RESULTS//1/Two-chained_RNA-36ea96e7_01
Time of doing 800000 iterations: 554.694 seconds